National Center for Clean Industrial and Treatment Technologiescpas.mtu.edu/cencitt/CenCITT_1999_2001report.pdf · · 2003-12-17The National Center for Clean Industrial and Treatment

National Center for

Clean Industrial and Treatment Technologies

Advancing the Science and Engineering of Pollution Prevention and Waste Minimization

Activities Report: October 1999 – August 2001

http://cpas.mtu.edu/cencitt/

National Center for Clean Industrial

and Treatment Technologies (CenCITT)

Activities Report: October 1999 – August 2001

DIRECTOR: John C. Crittenden, Ph.D., P.E., D.E.E.

CenCITT/Michigan Technological University 1400 Townsend Drive Houghton, MI 49931

(906) 487-2798 FAX: (906) 487-3010 E-mail: [email protected]

PARTICIPATING INSTITUTIONS:

Michigan Technological University Institutional Coordinator:

C. Robert Baillod, Ph.D., P.E. (906) 487-2520

E-mail: [email protected]

University of Wisconsin - Madison Institutional Coordinator: Randy D. Cortright, Ph.D.

(608) 265-9026 E-mail: [email protected]

University of Minnesota - Twin Cities Institutional Coordinator:

Michael J. Semmens, Ph.D., P.E. (612) 625-9857

E-mail: [email protected]

CenCITT PROGRAM MANAGER: David W. Hand, Ph.D.

Michigan Technological University 1400 Townsend Drive Houghton, MI 49931

(906) 487-2777 FAX: (906) 487-3010 E-mail: [email protected]

ACKNOWLEDGMENTS CenCITT would like to thank each project investigator for their contributions to this report. Project status reports were submitted by: B.A. Barna, Y. Chen, R.D. Cortright, J.W. Drelich, R. Gadh, D.W. Hand, D.R. Hokanson, J.R. Mihelcic, D.R. Noguera, T.N. Rogers, T.W. Root, and D.R. Shonnard. The Center would like to acknowledge the CenCITT Science Advisory Committee (SAC) for their generous contributions of time, expertise, and experience. Members include: G. Vander Velde (SAC Chair; Illinois Waste Management and Research Center), J.E. Alleman (SAC Vice Chair; Purdue University), P.L. Bishop (University of Cincinnati), W.H. Brendley, Jr. (Philadelphia College of Textile and Science), H.J. Campbell, Jr. (E.I. Du Pont de Nemours & Company), S.L. Daniels (Quality Air of Midland, Inc.), T.M. Harten (U.S. EPA), D.W. Hertz (The M.W. Kellogg Co.), J.E.L. Rogers (AIChE-Center for Waste Reduction Technologies), W.E. Thacker (National Council for Air and Stream Improvement), W. Tumas (Los Alamos National Laboratory), and C. Vinton (Vinton, Inc.). CenCITT's external collaborators, which include numerous corporations, government agencies, educational institutions, and other organizations, deserve thanks and admiration for their foresightedness in recognizing the value of academic collaboration and taking positive steps towards making it happen. The Center for Waste Reduction Technologies of AIChE and the National Center for Manufacturing Sciences are also recognized for their participation and support. We would also like to acknowledge and thank the Institutional Coordinators for their valuable guidance and assistance: C. Robert Baillod (Michigan Technological University); Randy D. Cortright (University of Wisconsin-Madison); and Michael J. Semmens (University of Minnesota-Twin Cities).

John C. Crittenden CenCITT Director

DISCLAIMER: The National Center for Clean Industrial and Treatment Technologies receives support from the U.S. Environmental Protection Agency and other sponsors. It does not, however, necessarily represent the views of any of these sponsors. Information contained in this report is believed accurate, but no warranty is made for its use.

TABLE OF CONTENTS

THE CENTER AT A GLANCE......................................................... 1 DIRECTOR’S REPORT .................................................................. 3 Overview of Focus Areas ..................................................... 6 Technology Transfer........................................................... 12 Quality Assurance/Quality Control...................................... 15 TECHNICAL HIGHLIGHTS........................................................... 16 CenCITT 1999-01 PROJECT LISTING......................................... 17 RESEARCH PROJECT DESCRIPTIONS..................................... 18 Environmentally Conscious Manufacturing......................... 18 Clean Reaction Technologies............................................. 24 Innovative Industrial Applications ....................................... 30 Clean Process Advisory System ........................................ 31 KEY PERSONNEL........................................................................ 45 RESEARCH AND TECHNOLOGY TRANSFER PARTNERS....... 46 SCIENCE ADVISORY COMMITTEE ............................................ 47 CENTER FUNDING AND STUDENT SUPPORT ......................... 48 BIBLIOGRAPHY ........................................................................... 49 Refereed Journal Articles ................................................... 49 Articles Submitted for Publication....................................... 50 Books, Chapters, or Bound Proceedings............................ 51 Major Project Reports......................................................... 53 Theses/Dissertations .......................................................... 53 Patent Disclosures.............................................................. 53 Research Presentations ..................................................... 54 Technology Transfer Meetings and Presentations ............. 57

ACRONYM LIST FOR USE WITH THIS REPORT

A3D Assembly Disassembly in Three Dimensions AdDesignS Adsorption Design Software AdOx Advanced Oxidation Process Software AdRecover Adsorption for the Recovery of Organics AHP Analytic Hierarchy Process AIChE American Institute of Chemical Engineers ASAP Aeration System Analysis Program CatReac Catalytic Reactor Design Software CIPS Chemical Industry Planning System CPAS Clean Process Advisory System CReaTe Clean Reaction Technologies CWRT Center for Waste Reduction Technologies DAS Design Assistance Software DCFTM Detailed Chemical Fate and Toxicity Method DEAR Design Enhancement to AHP Ranking DFD Design for Disassembly DFT Density Functional Theory DIPPR Design Institute for Physical Property Data DORT Design Options Ranking Tool EBCT Empty Bed Contact Time ECM Environmentally Conscious Manufacturing EFRAT Environmental Fate and Risk Assessment Tool EIO-LCA Economic Input Output - Life Cycle Assessment EMU Efficient Materials Utilization EPS Expanded Polystyrene ETDOT Environmental Technologies Design Option Tool FaVOr Fate of Volatile Organics in Wastewater Treatment Plants HPV High Production Volume IIA Innovative Industrial Applications IonExDesignS Ion Exchange Design Software LCA Life Cycle Assessment MC-Dist Multi-Component Distillation Software MOSDAP Molecular Structure Disassembly Program NMR Nuclear Magnetic Resonance OPPT U.S. EPA Office of Pollution Prevention & Toxics P2 Pollution Prevention P2TRG Physical Property and Thermodynamics Research Group PBT Persistence, Bioaccumulation, and Toxicity PE Index Product Environmental Index PHA Polyhydroxyalkanoate PPMS Physical Property Management System PPTM Partitioning, Persistence Toxicity Method RTM Relative Toxicity Method SAC Science Advisory Committee SCENE Simultaneous Comparison of Environmental & Non-Environmental Process CriteriaSMILES Simplified Molecular Input Line Entry System StEPP Software to Estimate Physical Properties TEM Transmission Electron Microscopy TPM Toxicity Persistence Method VOC Volatile Organic Compound VR Virtual Reality

CenCITT Activities Report Oct 1999-Aug 2001 1

THE CENTER AT A GLANCE The National Center for Clean Industrial and Treatment Technologies (CenCITT) is a collaborative effort of Michigan Technological University (MTU), the University of Wisconsin-Madison (UW), and the University of Minnesota-Twin Cities (UM). CenCITT was established as one of four exploratory environmental research centers (out of 89 proposers) through a competitive proposal process. Primary funding for the Center is provided by the U.S. Environmental Protection Agency, National Center for Environmental Research. The original grant was awarded in June 1992, and renewed in September 1996 for an additional four years. CenCITT’s mission is...

to assist industry in pollution prevention by devising clean technologies and process design tools, and by pursuing promising leads in treatment, beneficiation, and reuse where prevention is not feasible.

CenCITT’s goal is...

to help create industrial facilities in which waste is minimized through the application of economically sound technologies, and a combination of optimized manufacturing processes, treatment operations, and reuse of materials.

CenCITT’s goal, mission, and overall philosophy translate into a strategic objective of “developing and promoting tools and technologies for sustainability.” This objective is addressed through individual research projects supported under the base grant within the following focus areas: Clean Reaction Technologies (CReaTe)

The goal of CReaTe is to establish and integrate concepts for the purpose of producing chemicals in an environmentally benign manner. The concepts include green chemistry, catalysis, reactor technology, plant integration and control as well as stewardship of raw materials, final products, and intermediates.

The Clean Process Advisory System (CPAS)

The goal of CPAS is to develop a collection of pollution prevention design tools that will allow designers to integrate pollution prevention and environmental considerations into existing process and product design environments.

Environmentally Conscious Manufacturing (ECM)

ECM concentrates on the principles of disassembly simulation and environmental assessment of assembly and materials processing practices used in manufacturing.

2 CenCITT Activities Report Oct 1999-Aug 2001

Innovative Industrial Applications (IIA) This research area allows for flexibility beyond the specific focus areas stated above. Projects under this category include innovative technologies or applications that have a strong impact on industrial pollution prevention.

This report covers activities during the period of October 1999 through August 2001. Information regarding the Center’s research activities between 1992 and 1999 may be found at http://cpas.mtu.edu/cencitt.

CenCITT Research Program Distribution EPA FY2000 Allocation

Distribution of the U.S. Environmental Protection Agency

FY2000 Allocation to CenCITT shown by Focus Area

CPAS36%

ECM11%Innovative

Industrial Applications

5%

Technology Transfer

8%

CReaTe40%


DIRECTOR'S REPORT Since the start of CenCITT in 1992, our primary objective has been to assist industry in pollution prevention by developing and promoting tools and novel clean technologies that lead to sustainability. As CenCITT nears the completion of its U.S. EPA base grant, we can all be proud that this objective is being met with much success. Our tools and clean technologies are providing industry with a means to enter a new era of sustainable manufacturing that is consistent with the needs of our society and the environment we live in. Going into this final year, there is still much productive research and technology transfer activity in our focus areas as well as parallel activities. The Clean Reaction Technologies (CreaTe) focus group continues its development of green chemical process technologies. At the University of Wisconsin, Drs. Cortright and Dumesic have successfully applied their microkinetic analysis to the development of a new catalytic process for the production of 1,2 propanediol by selective catalytic hydrogenation of lactic acid, which can be easily obtained from renewable carbohydrate feedstocks instead of non-renewable petroleum. Further, they determined the level of purification required of the lactic acid and the contaminants in the feed streams that would deactivate copper-based catalysts. through reaction kinetics studies funded additionally from the Cargill. Dr. Root established the laboratory capabilities to synthesize silicalite, several varieties of metal-substituted silicalites, and other zeolite catalysts. These catalysts are used with a benign co-reactant such as hydrogen peroxide to carry out the chemical synthesis reactions. Dr. Noguera completed experimental tasks for evaluating the biosynthesis of polyhydroxyalkanoate polymers from industrial waste sludge and for testing two different types of industrial wastewater for their potential use as raw material for PHA production. The MTU catalysis research group led by Drs. Chen, Hand, and myself successfully carried out the synthesis of methanol from methane gas using the photocatalytic oxidation process. Our group established novel capabilities for synthesizing a nanotube TiO2 catalyst that can physically separate the reaction on a catalyst surface into the reduction and oxidation surface areas and increase the selectivity. In the area of Innovative Industrial Applications (IIA), MTU researcher Dr. Drelich developed a technology to recover waste polystyrene from metal casting processes. At the present time, processing rejected casting patterns with this technology produces a product in excess of 96% polystyrene, while recovering 94%. One project still ongoing in the Environmentally Conscious Manufacturing area involves Dr. Gadh’s research group at the University of Wisconsin, which has developed a software package to assess the disassembly of manufactured products. His group is having significant interaction and exchange with several automotive and aerospace companies. The Clean Process Advisory System (CPAS) research area continues to make strides in software development and application. Drs. Rogers and Kline have created a general


software-based physical properties management data delivery system to serve as an expandable framework for adding property estimation algorithms and third-party-generated data resources. This software replaced version 1.0 of StEPP and provides CPAS with physical property data. Drs. Barna and Rogers completed the Design Options Ranking Tool (DORT) software that includes process economics and some environmental metrics. DORT software was completely redesigned and a licensing agreement with a value added reseller was completed. Drs. Shonnard, Barna, Kline, and Rogers demonstrated the integrated assessment of chemical process economics and environmental attributes using the DORT and the Environmental Fate and Risk Assessment Tool (EFRAT) in the CPAS software. They incorporated the CPAS process assessment tools with the optimizer in HYSIS chemical process simulator for environmentally conscious design of chemical processes. These efforts successfully demonstrated input/output analyses and optimization by applying the integrated suite of CPAS tools to case studies. Mr. Oman and Mr. Hokanson continue to develop automated linkages between existing and future P2-related design tools and Simultaneous Comparison of Environmental and Non-Environmental Process Criteria (SCENE). SCENE has so far been linked with existing CenCITT design tools, including (EFRATTM), (DORTTM), and the Design Enhancement to AHP Ranking (DEARTM) software design aids. An automated client/server link has been created between SCENE and a commercial chemical process simulator (e.g. HYSYS from Hyprotech). Version 1.0 of SCENE was developed and has been applied to case studies. Drs. Mihelcic, Crittenden, and Hand and Mr. Hokanson are developing environmental indices for green chemical production and use. These indices enable the comparison and evaluation of several existing risk assessment methods as applied to environmental decision-making and Toxics Release Inventory (TRI) interpretation. A multimedia compartmental model, CHEMGL, was developed and applied with the Economic Input-Output Life Cycle Assessment (EIO-LCA) model to conduct a risk-based life cycle assessment for automotive manufacturing using environmental indices. In addition to projects funded through the base grant, CenCITT researchers participate in several projects through external funding sources. These activities are consistently targeted toward addressing the general objective of “developing and promoting tools and technologies for sustainability.” An important distinction of these activities is that they typically have a high level of collaboration with other groups sharing similar objectives. Examples include: Collaboration with the U.S. EPA Office of Pollution Prevention and Toxics (OPPT) in

a Pollution Prevention Partnership Program –– OPPT has developed many methods


for screening the risk of chemicals in the EPA's Pre-Market Notification Program. CenCITT is collaborating with OPPT to distribute and train several industrial groups in the application of methods to screen chemical risk and to identify pollution prevention opportunities. Use of the tools will result in companies making more environmentally responsible decisions when developing and selecting chemicals. Initial support for this activity was provided by EPA/OPPT. During the CenCITT 1998 and 1999 proposal review cycles, this project was selected to receive support directly from the CenCITT/EPA grant to further the initial efforts.

ChemAlliance - Since its launch on October 20, 1998, ChemAlliance, the compliance

assistance web site for the chemical industry (www.chemalliance.org), continues to grow and provide useful information to the chemical sector. Readership continues to increase and includes a representative mixture of users from the regulated community as well as regulators and technical assistance providers. Demonstrating its value to the private sector, ChemAlliance was recently named a "select site" by the Dow Jones business directory.

Continued development on pollution prevention decision making methodologies

under a cooperative agreement with the U.S. EPA National Risk Management and Reduction Laboratory and the U.S. DOE Office of Industrial Technologies - This effort is entitled Pollution Assessment and Prevention Software for Chemical Industry Process Simulators. Under this effort, decision-making methodologies have been developed to allow process designers to quantitatively consider environmental, safety, and economic considerations during the design process. A white paper was written and some private sectors were contacted. The prototype software tools have been transferred to the private sector through a Value Added Reseller agreement with Horizon Technologies of Littleton, Colorado.

The Department of Education funded a three-year project entitled: “Environmental

Engineering Doctoral Fellowship Program for Risk Reduction of Persistent and Global Change Compounds.” This project provided $478,125 in support for 5 Ph.D. students over a period of 3 years. This effort undoubtedly aided in the development of the EFRAT software and environmental metrics for the CPAS effort.

Jim Mihelcic and John Crittenden received additional funding from the City of Cedar

Rapids to develop user friendly software for biofliters. This initiative assisted the Environmental Technologies Design Option Tool (ETDOT) effort. Currently, the City is operating a full scale biofilter which removes hydrogen sulfide (120,000 cfm of foul air, an influent concentration of 50 to 300 ppm and a treatment of objective of 0.5 ppm) and is experiencing occasional upsets. The purpose of the software is to develop strategies to predict and overcome these upsets.

These activities complement the efforts under CenCITT's base grant. The success of the projects within each Focus Area coupled with the external collaborative projects is extremely exciting as we look toward the future. These successes will ensure that the


programs continue under alternate funding sources after the completion of the base grant. Overview of Focus Areas The following figure graphically represents the general design process that is followed by industry in translating societal statements of need into products that fulfill those needs. CenCITT's Focus Areas provide for pollution prevention research in issues throughout the entire design process. However, CenCITT's primary focus remains on the front-end, where the degrees of freedom for design and potential pollution prevention dividends are the greatest.

DetailedDesign

Statementof

Need

Process and/orProductSelection

ConceptualDesign

Recycle/Reuse

Potential P2 Dividend,Degrees of Freedom

Safety, Economics, Energy and Environmental Considerations

All disciplines give design guidance. Environmental scienceand engineering supplies information on control technologiesand risk based design analysis

ConstructedFacility

Products

KnowledgeKnowledge Knowledge

Knowledge&

Materials

The primary input during most of the product development process is knowledge. Construction materials and chemical feedstocks are not considered until facility construction and product manufacturing. However, decisions regarding the input materials and feedstocks of choice are made during the process/product selection stage of the design process. Therefore, it is essential that environmental considerations be considered early in the design process before environmentally beneficial alternatives are eliminated.


Projects within the Clean Process Advisory System target the stages of process selection and conceptual design by developing design tools to identify and rank technology and design options. These tools will ultimately be able to rank options on the basis of environmental impact, worker and consumer safety, and economics. Projects within Environmentally Conscious Manufacturing (ECM) range from process/product selection to product recycling. The research underway in the area of dry-machining addresses the question of process selection: "are traditional cutting fluid processes or dry-machining processes suitable for a given application?" In contrast, the ECM research in disassembly addresses the recycling of consumer products that are currently being manufactured. Innovative Industrial Applications (IIA) is an adaptation of a previous Focus Area titled Efficient Material Utilization (EMU). IIA focuses on projects involving high volume industrial materials, potential waste stream elimination, and the development of methods to produce useful products from wastes. Research in the Clean Reaction Technologies Focus Area has the strongest technology component and will result in the development of new technologies or processes (e.g. catalysts and reactors). These new technologies and processes will provide designers with more environmentally friendly options at the process selection stage. CenCITT’s research program addresses the entire design in an effort to address both present and future P2 problems. By identifying product recycle and reuse opportunities near the end of the design line, CenCITT is reducing the burden of existing processes, products, and technologies on the environment. By developing new clean process technologies and decision-making tools for use early in the design process, CenCITT is helping to ensure that the products, processes, and technologies of the future will be more environmentally benign. A detailed description of each Focus Area is presented below. Please refer to the Research Project Descriptions section of this report for summaries of each current CenCITT project.


Environmentally Conscious Manufacturing The goal of the Environmentally Conscious Manufacturing (ECM) Focus Area is to develop tools and methods that characterize the environmental impact of product designs. With environmental information at their fingertips, designers may modify the design to reduce environmental impact while maintaining other product-related constraints. ECM is directed at the environmental issues surrounding the life cycle of discrete products. The figure below has frequently been used to illustrate the life cycle for products such as automobiles, lawn mowers, blenders, and washing machines. The cycle begins with material extraction from nature, and includes the material processing, manufacture, use, and post-use handling of a product. Movement through the life cycle (clockwise motion) has costs (direct and societal) and energy consumption associated with it.

ProductUsage

ProductDisposal

Treatment

MaterialDisposal

Nature

Material/Energy

Acquisition

Material/Refinement

ProductManufacture

Reuse

Remanufacturing

Recycling

Disposal

CostTime

Energy

CostTime

Energy


The life cycle illustrates that even the post-use handling of a product (including demanufacturing, treatment, and disposal) adds to the life cycle costs and energy consumption. The figure also indicates that in addition to the product disposal option, demanufacturing also considers reuse, remanufacturing, and recycling. These options are preferred over disposal since they increase the useful life of the product. It may also be noted that the inner loops are preferred over the outer loops because potentially less raw materials, energy, time and cost would be involved in manufacturing. In responding to the needs of customers, product designers must carefully consider the life cycle depicted above. A variety of design-related decisions control the ability of the product to satisfy form, fit, function, cost constraints, production schedules, and environmental impact. These include:

material selection part geometry and dimensions surface character component orientation and attachment to form and assembly manufacturing process plan process conditions demanufacturing (including disassembly-related issues

and post-use processing choices) While designers have become facile in making many of these decisions, they have little experience in terms of metrics driven by environmental responsibility. This Focus Area seeks to remedy this deficiency. Clean Reaction Technologies The Clean Reaction Technologies focus area (CReaTe) within CenCITT has been established to integrate concepts at different scales for the purpose of sustainable pollution prevention within industry. The CReaTe focus area consists of research projects involving: 1) the analysis of catalytic chemistry at the microscale for the rational design of

selective catalysts required for green chemistry; 2) the development of microorganisms for benign biosyntheses; 3) the development and analysis at the micro- and mesoscale of separative reactors;

and, 4) at the macroscale, the stewardship of chemical raw materials, final products and

intermediates. CenCITT and several industrial and governmental partners are collaborating on the development of experimental and theoretical methods for the rational design of commercially competitive and less polluting catalytic reactions. Researchers within CenCITT have developed the concept of microkinetic analysis to combine the results from physical, chemical and spectroscopic measurements of a catalytic system to formulate molecular models that provide critical information of catalytic processes. This


methodology has proven effective for the development of new highly selective hydrocarbon processing catalysts required for the production of components necessary for clean motor fuels. Furthermore, microkinetic analysis provides a chemical basis for kinetic expressions required in the design and modeling of chemical reactor technologies needed for the treatment of process streams containing ppm contaminant levels. Microbial catalysts have great potential growth in the selective production of specialty chemicals. There are limits to what catalytic chemistry can do; consequently CenCITT is developing reactors that separate reactants and products during reaction, thereby greatly improving the conversion of reactants to the desired products. Lastly, tracking the production of chemical feedstocks through the various intermediates allows CenCITT to compare the greenness of various approaches in producing chemical feedstocks and can be used to decide the needs for development of new chemical pathways and catalysts. Clean Process Advisory System The Clean Process Advisory System (CPAS) is an integrated system of software design tools which design engineers can use to incorporate pollution prevention (P2) methodologies into process and product design. The CPAS software tools provide the P2 component of an overall “Engineering Analysis Environment” as depicted in Figure 1. This “Engineering Analysis Environment” provides the following three-tiered approach: (1) Find candidate technologies; (2) Simulate and size equipment; and (3) Compare and rank candidate options. This conceptual structure allows designers to work with process simulation and design tools they are currently familiar with while supplying additional economic, environmental, and safety information through the CPAS tools.

Design Option Comparison ToolsCommercial and PublicImpact Assessment PackagesCPAS Design Comparison Tools

Engineering Analysis Environment

Technology Identification ToolsText Based ResourcesVendor ContactsInternet Data SourcesCPAS Information Tools

Technology Simulation ToolsUnit Process SimulatorsProprietary Simulation AlgorithmsCPAS Simulation Tools

Physical PropertiesCommercial and Public DatabasesProprietary Databases and EstimationsCPAS Physical PropertyEstimation Tools

Figure 1. - Overall “Engineering Analysis Environment” that Encompasses CPAS


In previous years, several design tools have been completed under the CPAS banner. These include the Center for Waste Reduction Technologies (CWRT) Information Tools (Find) and Environmental Technologies Design Option Tools (Simulate). Two portions of the Compare aspect have been well-developed in earlier phases of the CPAS Focus Area efforts: economic considerations in the Design Options Ranking Tool (DORT) and process safety considerations. The Physical Properties Management System (PPMS) has fulfilled the need for accurate physical property values. The Environmental Fate and Risk Analysis Tool (EFRAT) which is used to evaluate the environmental impact of a process was completed. Further refinements in EFRAT were performed during this final funding cycle. In addition, the environmental and economic comparisons within CPAS were optimized using the Analytical Hierarchy Process and scaled gradient analysis. CPAS researchers are focusing their efforts on integration, demonstration and dissemination of all the CPAS tools. Within a software entitled “Simultaneous Comparison of Environmental and Non-Environmental Process Criteria” (SCENE), automated linkages between all CPAS Tools were established. In addition, automated linkages between CPAS tools and a Hyprotech commercial process simulator called HYSYS were made. These linkages enable industry and decision-makers to evaluate and integrate pollution prevention design practices and dividends into process design and operation. Demonstrations of CPAS applications were developed and presented in this final year to demonstrate the benefits of incorporating pollution prevention decisions into product and process design. Innovative Industrial Applications To allow for flexibility beyond the Focus Areas described above, an additional general category was added to CenCITT's research program in 1998. This area is titled Innovative Industrial Applications (IIA). As the title suggests, projects in this area must constitute innovative technologies or applications that have a strong impact on industrial pollution prevention. IIA is an adaptation of a previous Focus Area titled Efficient Material Utilization (EMU). EMU's objective was to produce step reductions in pollution generation by focusing on the production of useful products from high volume industrial materials currently thought of as wastes. IIA also seeks to focus on projects involving high volume industrial materials. However, the scope of IIA has been broadened to include potential waste stream elimination through innovative process changes and technology development in addition to the development of methods to produce useful products from wastes.


Technology Transfer In the absence of technology transfer, the greatest discoveries and technical achievements have marginal value at best. Therefore, technology transfer continues to be an integral component of CenCITT's program. CenCITT firmly believes that technology transfer is a two-way street whereby the needs and existing capabilities of industry are actively pursued, and the technologies and concepts generated are transferred to address those needs. Each member of CenCITT's research program plays a key role in communicating the discoveries and technological advances generated. The topic of technology transfer has recently begun to be referred to more broadly as "knowledge transfer." This broadening of scope is quite appropriate considering that technology itself is only one component of scientific discoveries. Communication of the knowledge and fundamental understandings that have resulted in and from the technology is oftenmore important than the technology itself. This concept is especially appropriate in the field of pollution prevention where there is a need for both: 1) the development of new technologies for process, material, and energy efficiency, and 2) a change in the culture of those who implement technology to produce consumer goods and services. This process of transferring knowledge in addition to transferring technology has been, and continues to be, a significant component of CenCITT's outreach efforts. During this period, CenCITT researchers and staff have been involved in a number of technology transfer activities. The table below summarizes the activities during the FY 1999 period. For the complete listing, please see the bibliography section at the end of this report. A few events are highlighted on the following pages.

CenCITT Publications and Technology Transfer Activities FY 1999 - 2001

ACTIVITY TYPE NUMBER

Refereed Journal Articles 24 Articles Submitted for Publication 7 Books, Chapters, or Bound Proceedings 18 Major Project Reports 2 Theses/Dissertations 9 Patent Disclosures 6 Research Presentations 35 Technology Transfer Meetings and Presentations 2 Conferences/Meetings Held 0

TOTAL 103


The CPAS Environmental Technologies Design Option Tool (ETDOT) is presently being developed and marketed. During 2000 - 2001, 21 copies of ETDOT have been sold to several universities, consulting engineering firms, and industrial companies. Two new ETDOT components, Advanced Oxidation (AdOx) and the Fate of Volatile Organics (FaVOr) software have been completed and were released for sale in July 2002. CenCITT researcher John Bulloch presented a paper entitled “The Pollution Prevention Assessment Framework (P2 Framework): Tech Transfer from EPA to Industry " in April 1999 at the National Pollution Prevention Roundtable in Washington DC, sponsored by the U.S. Environmental Protection Agency. CenCITT researchers made significant contributions at many other conferences as well. At the 2000 Annual Meeting of the American Institute of Chemical Engineers, Los Angeles CA, November 12 - 17, 2000, five papers on CPAS applications and environmentally conscious design of chemical processes were presented:

1) “Multi-criteria Optimization of VOC Recovery from a Gaseous Waste Stream based on Environmental and Economic Considerations,” co-authored by H. Chen, D.R. Shonnard, A.A. Kline, T.N. Rogers, B.A. Barna, P. Padgoankar, B.R. ODonnell, and P. ChatkunNaAyuttaya.

2) “A Screening Methodology for Improved Solvent Selection using Economic and Environmental Assessments,” co-authored by H. Chen, D.R. Shonnard, B.A. Barna, and T.N. Rogers.

3) “Integrated Assessment Tools as Process Simulator Enhancements for Chemical Engineering Education,” co-authored by H. Chen, D.R. Shonnard, T.N. Rogers, B.A. Barna, J.C. Crittenden, E.A. Oman, and A.A. Kline.

4) “Incorporating Environmental Impacts into Optimal Heat Exchange Network Design,” co-authored by Y. Zhao and D.R. Shonnard.

5) “Optimizing Chemical Process Performance with a Reduced Set of Tuning Variables,” co-authored by P. Patgaonkar, P. Chatkun Na Ayuttaya, T.N. Rogers, H. Chen, D.R. Shonnard, B.R. O’Donnell, and B.A. Barna.

At the 2001 Annual Meeting of the American Institute of Chemical Engineers, Reno NV, November 5 - 10, 2001, three papers were presented:

1) "The Effect of Ionic Strength on the Vapor-Liquid Partitioning of Model Wastes of Organic Solvents and Electrolytes," co-authored by P. Chatkun Na Ayuttaya, M.E. Mullins, and T.N. Rogers.

2) “Electronic Effects of Solvent Coordination on the Reactivity of Titanium Hydroperoxy Complexes: A Computational Study,” co-authored by R. R. Sever and T.W. Root.

3) “Silylation and Hydrophobicity of MCM-41 Mesoporous Catalysts,” co-authored by R. R. Sever and T.W. Root.

At the 5th Annual Green Chemistry and Engineering Conference, Washington DC, June 26 - 28, 2001, two papers were presented:


1) "P2 Workshop: A Web-Based Resource for Pollution Prevention Curriculum

Development," co-authored by D. R. Shonnard and S. Beaudoin from Arizona State University.

2) "Defining Uncertainty Characteristics of Environmental Properties for High Production Volume Chemicals," co-authored by S. Badenschier, H. Chen, and D. R. Shonnard.

At the 6th World Congress of Chemical Engineering, Melbourne, Australia, September 23 - 27, 2001, two papers were presented:

1) "An Overview of Curriculum Development for a Green Engineering Textbook," co-authored by D. R. Shonnard, S. Austin, N. Nguyen, and D.T. Allen.

2) "Uncertainty Analysis for Toxicity Assessment of Chemical Process Designs," co-authored by D. R. Shonnard and H. Chen.

At the 2001 Annual Spring Meeting of the American Institute of Chemical Engineers, Houston TX, April 22-26, 2001, MTU graduate student Qiong Zhang presented a paper entitled “Environmental Indices for Green Chemical Production and Use," co-authored by Drs. J. C. Crittenden, J. Mihelcic, and D. W. Hand. At the SPE 7th Annual Recycling Conference, Lindale GA, November 7 - 10, 2000, one paper on the technology of recovering waste polystyrene from metal casting processes was presented: "Recovery of Expanded Polystyrene from Coated Patterns Rejected from Lost Foam Casting," co-authored by J. Pletka, and J. Drelich. Pletka and Drelich also presented this technology at the 130th SME Annual Meeting, Denver CO, February 26 - 28, 2001 and at the 2001 SAE World Congress, Warrendale PA, March 5 - 8, 2001. At the 74th Annual Water Environment Federation Conference and Exposition, Atlanta GA, October 13-17, 2001, a paper entitled "The Production of Polyhydrohyalkanoate during Treatment of Low-phosphorus Content Wastewater" was presented by M. A. Drnevich and D.R. Noguera. At the NSF Design, Service and Manufacturing Grantees and Research Conference, Tampa FA January 7 - 10, 2001, a paper entitled "A3D: A New Approach for Virtual Assembly and Disassembly," was presented by J. Mo, H. Srinivasan, B. Prabhu, and R. Gadh. CenCITT has also held meetings to identify needs and/or collaborative opportunities with industrial partners. With the philosophy that technology transfer is a two-way street, CenCITT continues to pursue venues with industrial consortia, individual companies, government agencies, and other stakeholders. Quality Assurance/Quality Control


CenCITT’s Quality Assurance/Quality Control (QA/QC) plan is implemented at the project level and is the responsibility of each Project Investigator. The general CenCITT plan is tailored to integrate with the needs, aim, and type of each project. For example, projects which do not include experimental data collection (e.g. modeling, process simulation, industrial needs surveys) will not have an experimental QA/QC plan. QA/QC procedures for projects that include experiments and data collection normally consider the accuracy of results required for the stated intention of the work. For example, a study to examine the industrial feasibility of a new technology would normally not require reagent purities as high as those demanded by catalytic reaction product determinations. Screening experiments may not require as many repeat experiments as pure component property measurements. The CenCITT internal Request for Proposals requires that each proposed project develop a QA/QC plan and appoint a QA/QC supervisor. The Science Advisory Committee reviews each plan as part of the proposal review process. Since almost all of CenCITT’s research includes participation from graduate and undergraduate students, QA/QC is as much of an educational process as a set of experimental guidelines. CenCITT’s goal is to emphasize quality in such a way that it becomes second nature to all students involved with its projects. Communication among students and faculty throughout CenCITT is encouraged so that plans and analytical procedures can be compared and constantly improved upon.


TECHNICAL HIGHLIGHTS

• CenCITT Director John Crittenden was elected as Member of the National Academy of Engineering due to his significant contribution to water and wastewater treatment.

• CenCITT researchers John Crittenden and David hand received 2000 AEESP

Landmark Achievement Award for their 1988 article entitled “Design Consideration for GAC Treatment of Organic Chemicals.” This award is presented annually to authors of an outstanding publication that has made a valuable contribution to the field and has withstood the test of time.

• CenCITT researchers Drs. Yongsheng Chen, John Crittenden, Stephen Hackney

and David Hand developed a method to synthesize nanotube P-N junction catalysts that can physically separate the reaction on a catalyst surface into the reduction surface and oxidation surface areas and increase the selectivity. They have filed a patent application based on this successful research. In addition, they have gained further development funding from national science foundation.

• CenCITT researchers Randy Cortright, James Dumesic, and Dale Rudd at the

University of Wisconsin have enjoyed great success in the field of catalysis using microkinetic analysis, which is now well established. Their research has resulted in the invention of a new method to produce 1,2 propanediol through the catalytic hydrogenation of lactic acid. This vapor-phase method employs a copper-based catalyst and operates at atmospheric pressure in the presence of water vapor. A patent for this technology was already accepted by U.S. Patent Office.

• CenCITT Researcher and MTU Associate Professor Dr. David Shonnard and

University of Texas at Austin professor Dr. David Allen are lead authors in a recently published text book by Prentice-Hall PTR entitled “Green Engineering: Environmentally Conscious Design of Chemical Processes” for Chemical Engineering undergraduates.

• CenCITT researchers David Shonnard et al. have completed the Environmental Fate

and Risk Assessment Tool (EFRAT©) and Design Options Ranking Tool (DORT©) and filed invention disclosures.

• CenCITT researchers Drs. John Crittenden and David Hand, Mr. David Hokanson

and MTU graduate student Ke Li have completed Advanced Oxidation Process Simulation Software (AdOxTM) and filed an invention disclosure.

• CenCITT researchers Drs. John Crittenden and James Mihelcic and MTU Graduate

student Hebi Li have completed Biofilter Design Software (BiofilterTM) and filed an invention disclosure.


CenCITT 1999-01 PROJECT LISTING

Project Title w/Project Investigators End Date

Current Budget

Total Budget *

Clean Reaction Technologies (CReaTe)

Selective Catalytic Hydrogenation of Lactic Acid J.A. Dumesic, R.D. Cortright 2001 $93,680 $846,532

Biosynthesis of Polyhydroxyalkanoate Polymers from Industrial Wastewater D.R. Noguera 2001 $53,340 $108,810

Tin Zeolite Catalysts for Partial Oxidation with Hydrogen Peroxide T.W. Root 2001 $93,750 $187,500

Development of a High Performance Photocatalytic Reactor System for the Production of Methanol from Methane in the Gas Phase D.W. Hand, J.C. Crittenden, Y. Chen, D.L. Perram

2001 $103,793 $206,905

Clean Process Advisory System (CPAS)

Establishing Automated Linkages between Existing P2-Related Software Design Tools E.J. Oman, T.N. Rogers, B.A. Barna, J.C. Crittenden, D.R. Hokanson

2001 $105,523 $209,666

Development of Environmental Indices for Green Chemical Production and Use J.C. Crittenden, D.R. Hokanson, D.W. Hand, J.R. Mihelcic 2001 $59,368 $118,143

Industrial Implementation of the P2 Framework J.L. Bulloch, J.C. Crittenden, D.W. Hand, V.H. Selzer 2001 $55,820 $110,997

Integrated Applications of the Clean Process Advisory System to P2-Conscious Process Analysis and Improvement D.R. Shonnard, T.N. Rogers, B.A. Barna, A.A. Kline

2001 $117,815 $229,044

Development and Testing of Pollution Prevention Design Aids for Process Analysis and Decision Making B.A. Barna, T.N. Rogers, A.A. Kline 2001 $71,388 $426,521

The Physical Properties Management System (PPMS): A P2 Engineering Aid to Support Process Design and Analysis T.N. Rogers, A.A. Kline 2001 $57,567 $398,117

Environmentally Conscious Manufacturing (ECM)

Integration of Environmentally Conscious Manufacturing and De-manufacturing Through the Development and Use of a Product Environmental Index for Industrial Mechanical Assemblies and Their Constituent Components R. Gadh

2001 $93,750 $387,500

Innovative Industrial Applications

Recovery of Waste Polymer Generated by Lost Foam Technology in the Metalcasting Industry J.W. Drelich 2001 $57,527 $114,736

CenCITT project accounts include cost share such as cash contributions, academic release time, and overhead reduction as validated by the research administrations of the consortium institutions. Many of the projects include additional cost sharing which are not a part of the CenCITT project accounts. Examples include industrial in-kind, such as access to equipment or data; visiting engineers; and parallel activities at sponsoring organizations. * Several CenCITT projects have been funded for more than one funding cycle. Total budget column includes cumulative funding, including cost share, from multi-year projects.


RESEARCH PROJECT DESCRIPTIONS Environmentally Conscious Manufacturing (ECM) Integration of Environmentally Conscious Manufacturing and De-manufacturing through the development and use of a Product Environmental Index for Industrial Mechanical assemblies and their constituent components Rajit Gadh, University of Wisconsin-Madison (References: Chu et al., 1999; Dani et al., 1999; Jayaram et al., 2001; Lu et al., 1999; Mo et al., 2001; Shyamsundar and Gadh, 1999; Shyamsundar and Gadh, 2001; Sonthi et al., 1999; Srinivasan et al., 1999; Srinivasan and Gadh, 2000; Srinivasan and Gadh, 2002) Goal: This project developed innovative Design-for-Disassembly technologies to address the need of corporations for designing mechanically assembled products while minimizing waste in an environmentally friendly manner. The following are the objectives of this research: 1. To allow environmental engineers and designers at different locations to collaborate

through a software-environment and design products that can be assembled in a cost-effective manner so that final disassembly and disposal of the materials and constituent components can be economically viable.

2. To develop software tools to allow environmental engineers and designers, with the aid of the software DFD tool, to generate disassembly and disposal instructions automatically from the product design information, which can be accessed by the person in-charge of disposing the product via the De-Manufacturing Web based framework.

3. To eventually empower the consumer to dispose the product in an environmentally sound manner, following the disassembly instruction on the web, in a way that would maximize reuse and minimize waste. The DFD instructions would be utilized in the disposal process.

Rationale: The motivation to design for environmentally conscious manufacturing and de-manufacturing can be easily justified from the product life cycle illustrated in Figure 1. A product life cycle can be divided into four major stages: (i) Design, (ii) Manufacturing, (iii) Use and (iv) De-Manufacturing. The manufacturing stage involves component fabrication and assembly creation, which consumes energy and results in

Concept

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Figure 1. Product Life Cycle


waste-stream such us cutting fluids. The de-manufacturing stage involves disassembling (material separation) and component de-fabrication (material recycling/reuse). The current project focuses on evaluating designs of products for environmentally conscious manufacturing and de-manufacturing at the product design stage itself. Proposed solution and the implementation of the Design for Environment (DFE) will eventually allow analysis on the CAD model of a product developed well before production potentially results in: (i) efficient separation of components for material recycling, (ii) reduced pollution during manufacturing and de-manufacturing of the product. Approach: In the process of investigation we researched a new method for generating a universal Product Environmental (PE) index that was valid within a given class of manufactured products. The PE-Index determined the environmental impact engendered by the creation and dismantling of mechanical product sub-assemblies, within automobile or aircraft industry as a case in point. While existing indices have relied primarily on the pollution due to the chemical constituents to measure environmental consequences, we expanded these definitions and introduced new ones that also include mechanical component fabrication activities, assembly activities, disassembly activities, and component de-fabrication activities. We found that plastic assemblies have the following important characteristics with respect to mechanical de-manufacturing. (I) Dies are expensive and have significant environmental implications. (II) The variables in a die that contribute most significantly to the PE index are (a) shape, (b) tolerance, (c) weight /volume /size/bulk. (III) The injection molding process has significant PE impact due to the energy needed in manufacturing. (IV) The assembly process requires energy and so also adds as an element to the PE. (V) The disassembly process tends to be energy-expensive and thus contributes high energy costs to the de-manufacturing process. Design for Disassembly (DFD) allows efficient separation of components for product recycling and disposal. Currently, products are acquired with no clear plan for ultimate disposal. Often, consumers are left with no other choice at the end of a product's life but to dispose it by throwing it into the trash. The de-manufacturing program addresses the question of systematically designing for easier product dismantling and disposal. The two stages of de-manufacturing are (i) disassembling the assembly into its individual components (requiring disassembly analysis), and (ii) recycling the individual materials that constitute each component (requiring component material recycling assessment). We developed a web-based software tool- The De-Manufacturing Web- that supports collaborative de-manufacturing (disassembly, service, recycling and disposal) between manufacturer/de-manufacturer/disposer and designer. Moreover, it provides a financial measure for the various activities of de-manufacturing in the Product Life Cycle to companies, which should encourage them further to invest in design for disassembly methodology. Status: Based on previous research and extensive interactions with industry, Gadh proposed a Product Environmental Index corresponding to the five major stages of the


life cycle of a product: 1) creation /manufacture of individual components (PE-1); 2) asssembly of the individual components (PE-2); 3) use of product assembly (PE-3); 4) dismantling of the assembly into individual components (PE-4); and 5) Recycling of the individual components themselves (PE-5). Of these, the current research focused on Stages 1, 2, 4 and 5, which consists of the manufacturing and de-manufacturing of the products. We reached our research goals and apply the methodology to a number of manufacturing companies such as Pratt and Whitney, Ford Motor Company, CMI-Hayes Lemmerz, who participated with us in this project. They provided the critical knowledge for development of the approach and gave feedback on the prototype implementation of the approach within their product design and manufacturing environment. A3D – A DFD Tool A software DFD system called A3D (Assembly Disassembly in Three Dimensions) was developed that allows design of mechanical and electro-mechanical products for efficient disassembly so that their materials and components can be economically recycled. The DFD tool consists of two components: (i) Disassembly Sequence Evaluation and (ii) Disassembly cost estimation for purposes of assessing whether recycling is economical. • Disassembly Sequence Evaluation

involves determining a minimum cost sequence for efficient separation of components of different materials. Figure 2 shows the interface of A3D. Figure 3 shows the DFD software tool in the implementation stage for disassembly sequence evaluation. With this software tool the components to be disassembled for recycling are automatically identified by the designer. In addition, identification of the components for disassembly is automated by this software program, which could analyze the product material and environmental knowledge bases.

• Recycling Assessment involves determining disassembly/recycling/disposal costs, net profit in product recycling, and the components for product recycling and disposal. Figure 4 shows the interface for the recycling assessment tool (PC-based

COMMAND: DISASSEMBLY SEQUENCE Figure 2. A3D disassembly analysis interface illustrating disassembly of

dashboard

Figure 3. Example of aircraft engine disassembly


client), where the cost graphs for recycling, disposal and disassembly are generated for the given disassembly sequence. This is also the stage where the PE indices defined above can be used.

The justification provided by the tool is based purely on the economics of disassembly so as to pursue those design/disassembly solutions that allow for economical recycling. However, while the current project utilizes disassembly algorithms and a methodology to determine the most economical disassembly costs, it focuses its efforts on finding solutions that address the following goals: • A full life-cycle approach to Environmentally Conscious Manufacturing by

incorporating component manufacturing, product assembly, product disassembly and component de-fabrication.

• The ability to define an index for a product that assesses the environmental damage caused by various manufacturing activities performed on it.

• A methodology for a company to create a knowledge base of rules within their Product Design Software programs so as to directly determine the environmental index of their product before even a prototype is built (i.e. when the product definition is still within the computer).

The A3D system performs virtual assembly and disassembly analysis of 3D geometric models running on both Windows NT and UNIX operation systems. A3D contains the following features: (1) the ability to read and render assembly CAD models created from different modelers such as PARASOLID, SAT, IGES, STL, DXF, RENDER, WAVEFRONT, 3D Studio and VRML. (2) the capability of selective (sub-set of components or all components) assembly/disassembly.(3) design-rule checking: e.g. checks assembly for intersections (interlocking components), clearances between components and accessibility of components. (4) automatic generation of disassembly/assembly sequences and paths (5) the ability to digitize/Animate assembly and disassembly sequences. (6) the ability to read/save sequences/paths from/to a file. (7) user capability to specify/edit complex path trajectories. (8) user capability to edit assembly/disassembly sequences/paths. (9) the ability to validate user edited assembly/disassembly sequences/paths . (10) user capability to add/remove directional constraints and compute the resultant assembly/disassembly sequence/paths. (11) user capability to group/ungroup components and compute the resultant sequence and paths. (12) user capability to edit the overall component shape (Stretching/scaling /transforming components) and compute the resultant sequence and paths. (13) visualization and interactive features such as Zoom/Pan/Rotate of viewpoints and

Figure 4. DFD Tool: Recycling

Assessment


transformation of assembly model. (14) user capability to add effects to models, such as colors, transparency, materials, background, and geometry rendering style. In addition to a regular 2-D mode interface for A3D, a Virtual Reality (VR)-Interface is also available. The input interfaces are 3D mouse, tracking device, grabbing device, and voice device. The outputs are stereo display and 3D sound. The multi-sensory VR user interface allows the user to combine voice and hand inputs to manipulate and analyze objects in the design space. Immersion is provided via a large vertical screen upon which stereoscopic images are projected. VR devices enable intuitive interactions and thereby allow a designer to analyze assemblies quickly and efficiently. Motive3D – A Web-based DFD Tool The following software descriptions round out the overall Environmentally Conscious Manufacturing program report: Motive3D@Synthesizer:

Inputs 3D geometry data and visually generates animation information (such as path, sequence), and adds rendering effects. The 3D geometry can be native CAD models or polygon models. The interface of Motive3D@Synthesizer is shown in Figure 5. Motive3D@ Synthesizer provides all functions of A3D plus streaming of 3D geometry and animation data into a compressed file.

Figure 5. interface of Motive3D@Synthesizer

Figure 6. interface of Motive3D@Visualizer

Figure 7. De-Manufacturing Web


Motive3D@Visualizer:

Interactively displays/controls 3D models and animations on web pages. 3D geometry can be generated by CAD systems and/or other common 3D modelers. Animation information can be generated by industry standard 3D animation systems or by the Motive3D@Synthesizer. The Motive3D@Visualizer is a Java Applet whose interface is shown in Figure 6. Functional features include: 1) reading compressed 3D and animation streams generated by Motive3D@Synthesizer; 2) selecting assembly/disassembly animation modes; 3) interpolating linear or spline paths; 4) allowing the user interactively to add effects to models, such as colors, transparency, materials, background, and geometry rendering style; and 5) providing easily accessible help.

Motive3D@GeometryEngine:

A native geometry processor implemented in a C/C++/WIN32 Socket. It supports two kinds of modeling kernels, ACIS and Parasolid, and is used to accomplish the functions of faceting and Boolean Operations. A special protocol called Geometry Processing Protocol was developed for communication with Motive3D@Synthesizer. Interactive 3D file format:

A specific solution to unify 3D geometry and animation information was developed as a file format called C3D: it provides comprehensive but compressed 3D for fast Internet communication. Animation Deployment Tool:

Simply and systematically publishing 3D models and animation onto the Internet to support De-manufacturing. De-manufacturing Web Page Parallel to the investigations, a web-enabled DFD software program has been developed for determining the disassembly sequence and costs of product assemblies utilizing the product domain, material, and environmental databases. Some of the implementation results (including automotive sub-products and consumer electronics) of the DFD tool are presented in Figure 7. More detailed information and demonstrations are available at web the DFD web site: http://emedia.engr.wisc.edu/motive3d/. Applications Application to real-world product designs: The research methodology and the software developed has been applied to two classes of products: (i) Electro-mechanical assemblies - Cellular Phone and Printer assemblies, and (ii) Large mechanical assemblies - Dashboard subassembly, IC engine assembly, augmentor assembly, aircraft engine subassembly and conceptual aircraft assembly. • Academic Activities: In the academic year 1998-1999: (I) Two MS and two PhD

completed their studies, two other Ph.D. students and two post-docs were trained by this project, (II) The research team delivered several technical conference presentations including at the ASME Design Technical Conferences and the IEEE


Conference on Assembly and Task Planning, and (III) Published 8 journal papers, 10 conference papers and 2 magazine papers.

• Workshops: Hosted a workshop through iCARVE Lab and CAD-IT consortium in Madison WI in June 1998, and in Detroit in June 1999. The workshop in 1998 was organized in Madison WI, and was attended by several manufacturing companies including Ford, Caterpillar, CMI-Hayes Lemmerz, etc. The workshop held in 1999 in Detroit MI attracted the big-three auto-makers (Ford, GM and Chrysler), their suppliers and aerospace companies such as Boeing and Pratt and Whitney. The objective of these workshops was to obtain input from the industry on our approach for solving their problems and, in addition, to provide them with a glimpse of our technology, which was demonstrated live. The workshops also resulted in students being contacted by potential employers, and, ultimately, several of them were hired by these companies. For example, Hari Srinivasan has been hired by Pratt and Whitney, and Tushar Dani has been hired by Ford Motor Company.

• Technology Transfer was accomplished in several ways: 1. Our web site educated companies about our research and developments. 2. Students visited company sites to demo our software programs. 3. Industry and graduate students worked jointly on CenCITT projects. 4. Perhaps our most effective method of technology transfer occurred when our

students were eventually hired to work for the companies after they graduated • Industry Seminars: Prof. Gadh gave seminars at the following companies in the last

year: (i) United Technologies, (ii) Unigraphics Solutions, (iii) Ford Motor Company, (iv) Hayes & Lemmerz, (v) Boeing, (vi) IBM Research Labs and (vii) Lucent Technologies.

Clean Reaction Technologies (CReaTe) Selective Catalytic Hydrogenation of Lactic Acid Randy D. Cortright and James A. Dumesic, University of Wisconsin-Madison (References: Gursahani et al., 2001; Cortright et al., 2002; Cortright and Dumestic, 2002) Goal: The goal of this project is to identify and develop methods for the selective catalytic processing of lactic acid to 1, 2-propanediol. Rationale: Technological and political developments point to the re-emergence of a carbohydrate-based economy, in which agricultural commodities are used not only for food and fibers, but also as fuel (e.g. ethanol) and as basic industrial raw materials. Biotechnology is providing new low-cost and highly-efficient fermentation processes for the production of chemicals from renewable biomass resources. Further catalytic processing of these carbohydrate-derived organic acids could produce important commodity chemicals such as 1,2-propanediol, 1,4-butanediol, and tetrahydrofuran. This combination of fermentation processes and selective catalytic processes provides both a clean and economically competitive route for the production of these commodity chemicals from renewable carbohydrate feed stocks instead of from non-renewable petroleum. Lactic acid can be produced through the fermentation of a number of


renewable sources such as a refined carbohydrates (sugars and starches) derived from agricultural crops. Furthermore, lactic acid can be produced from carbohydrates derived from waste biomass streams (i.e. cheese whey and wood molasses). 1,2-propanediol is a desired commodity chemical used as a de-icing fluids, antifreeze (green replacement for ethylene glycol), for the production of unsaturated polyester resins, and in the production of drugs, cosmetics, and foods. Currently, 1,2-propanediol is produced from the hydration of propylene oxide. Propylene oxide is produced through the selective oxidation of propylene with 50% of the United States propylene oxide production through the chlorohydrin process involving the use of hypochlorous acid. Accordingly, the proposed direct hydrogenation of lactic acid would provide an alternative green process for the production of 1,2-propanediol. Furthermore, production of the necessary carbohydrate source results in the fixation of carbon dioxide (a greenhouse gas), this production route would lower the amount of carbon dioxide as well as produce desired commodity chemicals. Approach: We combined the results from microcalorimetric measurements, reaction kinetics studies, spectroscopic investigations, and density functional theory (DFT) calculations to elucidate pathways for the reactions of lactic acid, alcohols, diols, and esters over supported metal catalysts and solid-acid catalysts. Catalysts were fabricated and characterized using transmission electron microscopy (TEM), FTIR, and chemisorption measurements. TEM measurements supplied information about the size and dispersion of metal particles on a given support. Chemisorption measurements were used to count the numbers of sites on the various catalysts using standard probe molecules such as hydrogen, oxygen, carbon monoxide, and ammonia. Status: This research has resulted in the invention of a new method to produce 1,2 propanediol through the catalytic hydrogenation of lactic acid. This vapor-phase method employs a copper-based catalyst and operates at atmospheric pressure in the presence of water vapor. A patent has been applied for through the Wisconsin Alumni Research Foundation and we have heard that the claims for the patent have been accepted. We received additional funding from Cargill to conduct reaction kinetics studies on lactic acid feed stocks derived from their process. In these studies we determined the level of purification required of the lactic acid and the contaminates in the their feed streams that would deactivate copper-based catalysts. Biosynthesis of Polyhydroxyalkanoate Polymers from Industrial Wastewater Daniel R. Noguera, University of Wisconsin-Madison (References: Drnevich and Noguera, 2001a, b, c; Drnevich, 2000; Perez-Feito, 2001) Goal: The main goal of this project was to explore the use of industrial wastewater as an inexpensive food source for polyhydroxyalkanoate (PHA) accumulating bacteria.


The specific objectives were to 1) evaluate the possibility of operating a biological process to maximize PHA production without compromising the quality of waste treatment, 2) test two different types of industrial wastewater for their potential utilization as raw material for PHA production, and 3) isolate and characterize efficient PHA-accumulating organisms from dual-purpose biological processes. Rationale: Plastic materials have become an integral part of contemporary life because they have many desirable properties including durability and resistance to degradation. However, these same properties cause plastic waste to accumulate in the environment at an estimated rate of 25 million tons per year. Thus, there is a genuine interest in the development of biodegradable plastics, which must still retain the desired physical and chemical properties of conventional synthetic plastics but would not contribute to the solid waste management problem.

PHA-based biodegradable plastics have been commercially produced since the 1980s using pure cultures of Ralstonia eutropha. However, plastics produced by this process are still significantly more expensive than non-biodegradable plastics, and thus, alternative PHA producing procedures continue to be investigated. Since PHA are known to accumulate in some microorganisms during biological wastewater treatment, we investigated the possibility of utilizing a wastewater treatment plant for the dual purpose of treating industrial waste and at the same time accumulating significant amounts of PHA. There are two potential advantages for this PHA production approach: first, wastewater (a no cost substrate) is the feedstock used to grow PHA accumulating organisms, and second, if PHA is harvested from the microorganisms, the amount of solid waste generated in the treatment plant would be reduced. Approach: A bench-scale sequencing batch reactor was used to evaluate the possibility of accumulating PHA during industrial wastewater treatment. The reactor simulated the anaerobic and aerobic steps necessary for biological nutrient removal. For all the runs, the reactor was seeded with activated sludge from the Madison wastewater treatment plant. The reactors were fed with two different types of simulated wastewater, a high-organic low-nutrient and a high-organic high-nutrient wastewater. In the traditional operation of full-scale wastewater treatment plants, the excess sludge is removed from the system at the end of the aerobic stage, where bacteria have high polyphosphate and low PHA content. In this way, phosphorus is effectively removed from the water and accumulated in the microorganisms. However, for PHA harvesting from a wastewater treatment plant, it is desirable to remove the excess sludge at the end of the anaerobic stage, when the PHA content is the highest. Thus, reactor runs were designed to compare the effectiveness of nutrient removal when excess sludge was removed at the end of the aerobic (traditional mode) and at the end of the anaerobic (PHA production mode) stages.


Status: The experimental tasks related to the first and second objectives were completed. In all the reactor runs, the quality of the treatment was not affected by removing excess biomass from the end of the anaerobic stage. The conditions with high-nutrient wastewater revealed that nutrient removal was not compromised because the polyphosphate content of the biomass at the end of the anaerobic stage was sufficiently high to maintain a positive removal of phosphorus throughout the operation period. With both types of wastewater, the maximum PHA accumulation represented 20-25% of the dry weight of the harvested sludge. Although this PHA content is significantly higher than typically observed in wastewater treatment plants (i.e., 1-4%), it does not favorably compare to the >60% content obtained with pure cultures of PHA accumulating organisms. The third objective of the project was only partially accomplished. Although it was not possible to isolate significant PHA producers from the reactors, we obtained a partial characterization of the type of organisms that were selected during the operation of the reactor in the PHA-harvesting mode. For the low-nutrient wastewater, the reactor appeared to be dominated by organisms morphologically identified as Sphaerotilus natans. These microbes are known PHA accumulating bacteria. For the high-nutrient wastewater, phylogenetic analyses revealed that organisms related to Rhodocyclus dominated the reactor during the first few weeks of operation, while organisms related to Acidovorax overtook the system in runs where sufficient micronutrients were not provided. While the former have been associated with polyphosphate accumulation, the latter are known to effectively degrade PHA. Tin Zeolites for Partial Oxidation Catalysis Thatcher W. Root, University of Wisconsin-Madison (References: Sever and Root, 2002a, b; Sever, 1999; Sever, 2001; Sever and Root, 2001a, b) Goal: This investigation of novel zeolites with tin framework substitution has the following two objectives: 1) exploration of reaction activity and selectivity for hydrogen peroxide partial oxidation

of selected organic chemicals; and 2) mechanistic studies of tin active sites to define the limiting behavior possible with

this class of catalysts. Rationale: This research is part of a program for development of environmentally benign chemical processes. Partial oxidation reactions abound in the specialty chemicals, fine chemicals, and pharmaceuticals industries, and often use undesirable chlorinated reactants to activate the reactions, or have other inorganic co-reactants that produce substantial process waste. Replacement of these processes with new chemistry using the benign reactant hydrogen peroxide is desirable, but these new processes will require innovative catalysts that activate the peroxide and direct its selective oxidation reactions.


One successful example is the use of titanosilicalite TS-1 by an Enichem plant in Italy for the oxidation of phenol to hydroquinone and catechol (used in photography, pigments, and pharmaceuticals). Recent work has shown that substitution of tin, vanadium, or other reducible elements into silicalite can potentially produce new catalysts that allow control of the selectivity between products for these reactions. Other partial oxidation reactions using hydrogen peroxide, such as olefin expoxidation, are also possible with these catalysts, but have not yet been explored or developed into practical processes. Approach: The project work plan involves several steps: 1) synthesis of novel tin-containing zeolites, 2) measurement of reaction kinetics and selectivities for candidate reaction systems,

and 3) spectroscopic studies using a variety of sophisticated catalyst characterization

techniques, including our specialty of solid-state multinuclear nuclear magnetic resonance (NMR) (for novel investigation of Sn and routine structural studies of Si).

Status: We have found that the literature on synthesis of tin-substituted zeolites is unreliable. The several published reports by the group of Mal and Ramaswamy at the National Chemical Laboratories, Pune, India, are not replicable. We suspect that this variation in materials synthesis may be related to sources of reactants, to undocumented steps in the zeolite synthesis procedures, or to other factors. Consultation with other experienced zeolite synthesis groups in the US aided in refining our techniques, but could cast no light on the difficulties experienced in production of these specific tin-substituted materials. The dearth of other studies of tin-substituted zeolites in the literature supports our conclusions on obstacles to preparing these samples. In our lab, we now have established capabilities for synthesizing silicalite, and several varieties of metal-substituted silicalites, and other zeolite frameworks. Several routine zeolite structural characterization or verification tools have been implemented, including XRD, FTIR, and ICP, which allow us to test for critical cation incorporation into the zeolite lattice. We have built, calibrated, and operated two batch microreactors that allow us to measure reaction kinetics and selectivities for our initial test reaction, oxidation of phenol to hydroquinone or catechol using hydrogen peroxide. We have also investigated the use of ethylbenzene oxidation as an alternative probe reaction. We have focused our remaining efforts on preparing and studying the more-readily prepared supported titanium-substituted catalysts and more promising alternative catalyst supports instead. Our work has advanced in several directions:

1) grafting Ti or Sn on mesoporous silica (MCM-41) materials, or incorporation during synthesis

2) modifying surface hydrophobicity using post-synthesis silylation, and investigating the effectiveness of several silylation procedures.


3) computational modeling of Ti and Sn sites for olefin epoxidation, with the goal of understanding similarities and differences in reactivities.

Although this project contained funding for only one graduate student, there has been significant interest among our students and we have been able to collect a larger team to investigate the more general class of catalysts for this chemistry using support from other sources: Robert Sever –graduate student pursuing Ph.D., focusing on reaction

characterization, FTIR and NMR spectroscopy (also NSF Fellow). Ulrich Hennings - graduate student pursuing an M.S., focusing on Sn-zeolite

synthesis of MFI, MEL, and MTW frameworks, and associated characterization (XRD, ICP) (first-year support from German government on exchange program).

Tutsomi Shimotoru - visiting student from Kyoto University’s M.S. program, arrived September 1999 for nine months, focusing on preparing Sn-, Ti- and V-silicalite series, and adding porosity (gas sorption) characterization capabilities.

Undergraduate Independent Study (ChE 599) students: Matt Kalscheur, Spring 1999 - initial zeolite synthesis; John Lin, Summer 1999 - hydrogen peroxide conversion analysis on reactor; and Erin Mehlis, Fall 1999 - test reactor operation.

Development of a High Performance Photocatalytic Reactor System for the Production of Methanol from Methane in the Gas Phase David W. Hand, John C. Crittenden, Yongsheng Chen, Dave L. Perram: Michigan Technological University (References: Chen et al., 199a, b; Chen et al., 2001) Goal: The goal of this project is to investigate the potential of TiO2 catalyst for low temperature and low pressure chemical synthesis for the conversion of methane to methanol and to identify a laboratory separative reactor system that can convert methane to methanol for use as a commercial grade reagent. Rationale: Worldwide reserves of methane are an underutilized resource. Methane is usually flared into the atmosphere because it is too expensive to transport for industrial and commercial use. Oxidation of low alkanes plays a central role in the use of natural gas and of volatile petroleum fractions as new feedstocks for industrial chemicals. For these large-scale processes, molecular oxygen is the only economically viable oxidant. However, direct oxidations by O2 are very unselective for most small hydrocarbons. As a result, many current partial oxidation reactions have undesirable environmental consequences, either because of poor yield and production of highly undesirable by-products which require energy-intensive separation processes, or because of chlorinated intermediates that generate wastes requiring further treatment. The photocatalytic partial oxidation of methane to methanol is a process that utilizes a non-toxic TiO2 as a catalyst under low temperature and pressure. Oxidation of methane to methanol provides many economic and pollution prevention dividends such as a reduction in greenhouse gases caused by the production of crude oil.


Approach: The lack of control of the catalyst surface properties causes the unrestricted mobility of the free radical intermediates, and this, along with the accompanying indiscriminate attack on the original hydrocarbon and primary oxidation products, accounts for the lack of selectivity for oxidation by O2, which, in turn, results in over-oxidation. Conversion to the desired product methanol is adversely affected by further oxidation of methanol to species such as carbon monoxide or carbon dioxide, and this tendency must be reduced. Strategies for reducing this tendency include removing the methanol from the reactive environment immediately upon formation or developing high performance catalysts with highly selective surfaces that can physically separate the reactions on a catalyst surface into the reduction surface and oxidation surface. Status: To better understand the energy consumption, a calculation of the energy requirements for conversion of methane to methanol using an electrochemical process, a solar process, and lamp processes has been made. The energy required for the photocatalytic production of one mole methanol from methane is 4.5 Einstein (at 365nm). We have established novel capabilities for synthesizing nanotube TiO2 catalyst with a higher specific surface area. In particular, we have developed a method to synthesize nanotube P-N junction catalysts, which can physically separate the reaction on a catalyst surface into the reduction surface and oxidation surface area and increase the selectivity. The characterizations of these catalysts using TEM, XRD, and SEM have been conducted. Currently, an invention disclosure is being filed for this technology. The photoreactor systems have been designed, built and tested. The effects of the CH4/O2 ratio at influent stream, relative humidity, empty bed contact time (EBCT), reaction temperature, and light intensity have been optimized as well. A photocatalytic model is being developed to increase our understanding of the operation and optimization of our reactor system. In this work, a provisional patent has been filed. This process has gained the interest of three major oil companies. Innovative Industrial Applications Recovery of Waste Polymer Generated by Lost Foam Technology in the Metal Casting Industry Jeremy Pletka, and Jaroslaw Drelich, Michigan Technological University (Pletka and Drelich, 2000; Pletka and Drelich, 2001a, b) Goal: The goal of this project is to develop a process technology for the recovery of expanded polystyrene (EPS) from rejected lost foam casting patterns of sufficient quality to constitute a feedstock for recycling. The technology is intended to circumvent current practices of disposing rejected patterns into landfills, which has significant environmental consequences. Furthermore, the technology must be simple, flexible, and economically viable for implementation into plant practice.


Rationale: This research program was initiated to assist the metal casting industry in prevention of polymer waste disposal, and to promote engineering solutions leading to the recovery and reuse of polystyrene. In the automotive casting industry, lost foam casting is a process in which a polystyrene pattern is formed into the desired shape of the part to be cast. More complex parts are fabricated by simply gluing several pattern pieces together. The final pattern is then coated with a refractory material consisting of a mineral mixture and binders. Hot metal is then poured into the patterns, evaporating the polystyrene, and taking shape of the mineral coating shell. Inevitably, pattern fabrication introduces a waste stream as a result of subsequent handling or from pattern defects. The damaged patterns are not reusable, creating a potential disposal problem as lost foam casting is becoming more prevalent in the automotive industry. The potential volumes of rejected patterns therefore prompt the development of an effective, inexpensive technology for the recovery of the recyclable material (polystyrene) as an alternative to waste disposal. Approach: The implementation of a recycling process for rejected casting patterns has a three-fold potential: reduction in landfill costs, reduction in the environmental impact of waste disposal, and reuse of a petroleum-based resource. However, these benefits cannot be realized if the recovery technology is not economically competitive. Therefore, our strategy adapts the principles of modern mineral processing technology to polymer recovery. Status: The technology principally consists of four unit operations for the recovery of expanded polystyrene from rejected casting patterns: size reduction, size classification (screening), impact comminution, and gravity separation. The rejected casting patterns, consisting of coating, glue, and expanded polystyrene, are first fed into a rotary granulator, where the patterns are reduced to a manageable particulate size. The resulting particle distribution is split into three principle size classifications: fine, medium, and coarse. The fines generally contain little EPS and are considered waste. The coarse material reports to impact comminution, where unliberated coating and glue are selectively crushed from the coarse EPS particles. During hammer milling the EPS particles are not significantly reduced in size and can then be separated from the crushed glue and coating by size. The medium sized material is treated with gravity separation where liberated coating and glue are separated from EPS particles. The EPS recovered from impact comminution and gravity separation report to the product fraction and are suitable for recycling. Processing rejected casting patterns with this technology produces a product in excess of 96% EPS, while recovering 94%. Other Participants: GM Powertrain, graduate students Anna Gosiewska and Changpeng Fang, and undergraduate students Brett Krause and Mitch Loomis. Clean Process Advisory System (CPAS) Establishing Automated Linkages between Existing P2-Related Software Design Tools Eric J. Oman, Tony N. Rogers, Bruce A. Barna, John C. Crittenden, and David


R. Hokanson, Michigan Technological University (References: Chen H. et al., 1999; Chen H. et al., 2000c, d; Crittenden et al., 2002; Hand et al., 2000; Hautakanga et al., 1999; Hokanson et al., 2000; Li, H. et al., 2001; Li, H. 2002; Li H. et al., 2002a, b; Li K. et al., 2000; Li K. et al., 2002; Martin et al., 2002; Shonnard et al., 2001a; Yang, 2001; Yang et al., 2002a, b, c) Goal: (1) To construct rapid design assistance software (DAS) that links existing P2-related design comparison tools with existing economic, environmental risk, and safety modules; (2) To construct an automated client/server feedback loop with an existing chemical process simulator to automate the economic-environmental-safety optimization procedure; and (3) To provide software support for the investigators of other projects in their development of case studies to demonstrate the completed software deliverable. Rationale: Within industrial settings, design engineers planning new processes and the retrofitting of existing processes are typically required to make quick decisions due to a short development cycle. Traditional process design decision-making tools include chemical process simulators and economic analysis, which are well-developed technologies capable of providing information in a timely manner. Currently, no similar rapid design assistance software is available for consideration of P2 opportunities. Approach: In order to ensure that P2 opportunities are factored into the design process, this project has focused on the generation of rapid design assistance software. Specific aspects of this work include: Design the main software deliverable known as Simultaneous Comparison of

Environmental and Non-Environmental Process Criteria (SCENE) to facilitate the linking of SCENE with existing and future P2-related design comparison tools.

Construct a core comparison engine in SCENE that permits the comparison of completely different processes (e.g. adsorption versus steam stripping) or slightly different processes (e.g. a continuum of reflux ratios or oil flow rates) based on a wide selection of process attributes. This comparison engine is derived from the Design Enhancement to AHP Ranking (DEAR) software.

Link the SCENE comparison engine with the CPAS economic tool (DORT), the CPAS environmental tool (EFRAT), and the Office of Pollution Prevention and Toxics (OPPT) environmental tools.

Create an automated client/server link between SCENE and a commercial chemical process simulator (e.g. HYSYS from Hyprotech) to automate the optimization of a given process based on economic, environmental, and other attributes.

Provide software support to the investigators of other CenCITT projects to aid in the development of case studies to demonstrate the completed SCENE software deliverable.

Status: The main software deliverable, Simultaneous Comparison of Environmental and Non-Environmental Process Criteria (SCENE), was designed to facilitate linking SCENE with existing and future P2-related design tools. SCENE has been linked with


existing CenCITT design tools, including the Environmental Fate and Risk Assessment Tool (EFRATTM), the Design Option Ranking Tool (DORTTM), and the Design Enhancement to AHP Ranking (DEARTM) software design aid. SCENE includes a core comparison engine derived based on DEAR that allows process comparison based on a wide selection of attributes. The core comparison engine is linked to DORT and EFRAT to allow comparisons based on economic and environmental criteria. It was not possible to link with the OPPT environmental tools due to difficulties in negotiating the licensing arrangements for such a linkage. An automated client/server link has been created between SCENE and a commercial chemical process simulator (e.g. HYSYS from Hyprotech). It would be a straightforward matter to modify the link for application to other commercial process simulators, such as AspenTech’s process simulation package. The linkage between SCENE and a chemical process simulator allows for automation of the optimization of a given process based on economic, environmental, and other attributes. In the “Integrated Applications of CPAS to P2-Conscious Process Analysis and Improvement” (Shonnard et al.) project described in this report, case studies were prepared demonstrating this optimization process utilizing SCENE’s linking capabilities to a commercial process simulator. The framework embodied within SCENE will allow for easy integration with other CenCITT design tools. This includes the multimedia compartmental model CHEMGL delivered in the “Development of Environmental Indices for Green Chemical Production and Use” (Crittenden et al.) project, as well as the Chemical Industry Planning System (CIPS) software that allows comparison of alternative reaction pathways. The Software to Estimate Physical Properties (StEPPTM) Version 2.0 delivered in “The Physical Properties Management System (PPMS): A P2 Engineering Aid to Support Process Design and Analysis” (Rogers et al.) project will supply the physical and chemical properties needed to drive CenCITT software design tools. In addition, CenCITT has developed five commercial software design tools through the Environmental Technologies Design Option Tool (ETDOTTM) platform (see http://www.cpas.mtu.edu/etdot) that fit into this framework. ETDOT includes newly released tools Biofilter Design Software (BiofilterTM) and Advanced Oxidation Process Simulation Software (AdOxTM), as well as previously released (and still purchased on a regular basis) tools Adsorption Design Software (AdDesignSTM), Aeration System Analysis Program (ASAP), Software to Estimate Physical Properties (StEPPTM). Future ETDOT releases planned include Ion Exchange Design Software (IonExDesignSTM) and Catalytic Reactor Design Software (CatReacTM). Development of Environmental Indices for Green Chemical Production and Use John C. Crittenden, David W. Hand, James R. Mihelcic, and David R. Hokanson; Michigan Technological University (References: Zhang, 2001; Zhang et al., 2001a, b; Zhang et al., 2002a, b, c; Crittenden et al., 2002a, b) Goal: This project intends to develop practical methods for calculating environmental indices to screen chemicals and chemical process designs. The initial phase of this


effort will provide an insight of the intrinsic mechanisms that result in differences of several existing risk assessment methods: Pollution Prevention (P2) Assessment Framework stage I risk analysis method; the relative toxicity method (RTM); the toxicity persistence method (TPM); the partitioning, persistence toxicity method (PPTM); and, the detailed chemical fate and toxicity method (DCFTM). This was accomplished by performing a detailed comparison of these methods for different application scenarios. In addition, a multimedia fate model with consideration of additional environmental compartments and more realistic attenuation mechanisms will be developed to provide the necessary information for the risk assessment. Ultimately, the model will be applied to a life cycle case study to examine the environmental performance of car manufacturing. Rationale: Chemical production, use and disposal may cause adverse impacts on the environment. Consequently, much research has been conducted to develop methods for estimating the risk of chemicals and to screen them based on environmental impact. Risk assessment may be subdivided into two categories: environmental fate and exposure assessment, and adverse effect assessment. It is difficult to estimate the exposure level using the complex fate and exposure models because many input parameters are not known. Due to the lack of reliable input parameters, past research efforts in the field of risk assessment incorporate simplification of the fate and exposure assessment that can result in incorrect decisions. This project will compare several existing risk assessment methods in order to evaluate risks associated with chemical production and use. This knowledge will be applied in the conceptual design phase so that not only economic and safety factors are considered, but also environmental factors. This project will assist the government in evaluating the environmental performance of high-production-volume (HPV) chemicals and their manufacturing pathway. This evaluation will not only be based on the total chemical release, but also on the associated adverse effects of the chemicals to human health and the environment. In addition, this project will illustrate the application of the risk evaluation to a life cycle assessment and propose a useful approach to conduct a life cycle assessment. . Approach: This project will first evaluate several existing risk assessment methods and then develop software with modest data input that is useful for a screening level risk assessment. Ultimately, the software will be used to conduct a life cycle risk assessment for car manufacturing. The methods will be compared in the manufacture and use of chemicals. The risk-related information obtained by the EPA's Office of Pollution Prevention and Toxics (OPPT) Pollution Prevention (P2) Assessment Framework will be used to conduct stage I risk analysis for chemicals of concern. The P2 Framework also provides risk-related information for other methods. The RTM, TPM, PPTM and DCFTM have been compared for solvent selection, reaction pathway selection, risk evaluation among facilities and industries, and chemical ranking. The Chemical Industry Planning System (CIPS) will be used to identify a number of reaction pathway options. CIPS is a


database developed by CenCITT to link hydrocarbon feedstock to end products through industrially proven chemical technologies. This comparison demonstrates that ignoring or simplifying transport and exposure estimation will result in decreasing reliability of risk assessment. The software package to be developed includes a multimedia environmental fate model and a risk index calculator. The multimedia environmental fate model consists of several main environmental compartments and considers many important attenuation mechanisms. The model will be used to estimate the concentration of a chemical in various environmental media. The output from the model serves as the input to a risk index calculator to compute environmental indices. These indices quantify the relative risk of chemicals released to the environment using the release of a reference chemical with the equivalent risk. A sensitivity analysis and an uncertainty analysis for the fate model will also be conducted. The sensitivity analysis will determine the dominant attenuation mechanisms and the important parameters that are required to simplify the fate equations and direct future work in parameter estimation. An uncertainty analysis will provide information on the influence of uncertainty of input parameters on the model results and will also provide an estimation of the likely error in concentrations resulting from the uncertainty of input parameters. For the life cycle assessment case study, the information on environmental releases will be obtained from the Economic Input Output - Life Cycle Assessment (EIO-LCA) for the supply chain of car manufacturing. The results from the EIO-LCA will be combined with the output from the model developed in the previous step in order to evaluate the environmental performance of premanufacturing and manufacturing of motor vehicles and passenger car bodies. Status: Several existing risk assessment methods have been compared for example cases – green solvent selection, green reaction pathway decision making, risk evaluation for industries (or facilities, states), and chemical ranking. The results obtained using different methods showed that ignoring or simplifying exposure will result in decreased reliability in the risk assessment. Another conclusion was that toxicity is a key component to predict risk for chemicals with similar fate in the environment or chemicals with very high toxicity and the fate of chemicals is very important in evaluating the potential risk from production changes at a chemical processing facility when chemicals have the same order of toxicity. It was also determined that an environmental impact assessment based only on total chemical release may be misleading for an industrial risk analysis level. In a comparative study of ranking chemicals, it was found that assigning the appropriate adjustment factor for chemical properties involved in the methods would greatly improve the reliability of the methods. In addition, it was concluded from an uncertainty study that all methods can successfully rank chemicals for decision-making when indices are far enough apart, but none of the methods were able to rank chemicals based on the risk index, with high confidence, when the index values are very close.


The multimedia compartmental model CHEMGL that was developed in this project consists of ten compartments: air boundary layer, free troposphere, stratosphere, surface water, sediment, surface soil, vadose zone, ground water zone, plant foliage and root zone. The model assumes that all the compartments are completely mixed and chemical equilibrium is attained in each compartment. The attenuation mechanisms considered in the model include advection, transformation reactions, and diffusive and nondiffusive intermedia transport. The model provides steady-state and dynamic simulation capabilities. In addition, the default values of landscape properties for five basins: Superior, Michigan, Huron, Erie and Ontario are available in the model. The model has been validated by comparing the predicted concentrations with data reported in the literature. The results suggest that the model is appropriate in the screening level of the fate and exposure estimation. A sensitivity analysis and an uncertainty analysis have also been conducted for CHEMGL. It was determined that the dominant transport mechanisms or attenuation mechanisms for the compartments of the vadose zone, ground water zone and sediment are highly related to the octanol/water partition coefficient. An uncertainty analysis shows that the model predictions are highly uncertain to the chemical-specific degradation rates and the assumption of a normal or lognormal distribution for model prediction is not appropriate when considering the error associated with the degradation rates. A case study of a risk-based life cycle assessment with application of CHEMGL and the Economic Input-Output Life Cycle Assessment (EIO-LCA) model, was conducted for the industrial sector of "motor vehicles and passenger car bodies.” Seven environmental indices were considered in the study: global warming potential, ozone depletion potential, acid rain index, smog formation index, inhalation noncarcinogenic index, ingestion noncarcinogenic index and fish toxicity index. Results showed that different industrial sectors were of interest when considering different environmental impact categories. In addition, the contribution to global scale impact (global warming and ozone depletion), human health impact and aquatic organisms impact are much higher for industrial sectors associated with producing a car rather than the "motor vehicles and passenger car bodies" sector itself. This case study also demonstrated how important it is to conduct a chemical fate and transport analysis because the results show that the impact assessment changes with the incorporation of toxicity and chemical fate. Industrial Implementation of the Pollution Prevention (P2) Framework, John L. Bulloch, John C. Crittenden, David W. Hand, Volker H. Selzer, and Yongsheng Chen, Michigan Technological University (References: Bulloch, 1999) Goal: This research activity is aimed at promoting EPA developed toxicological, environmental, and ecological estimation software for the use in industry. More specifically, the two main objectives of this project are: 1) to make a wide variety of industrial organizations aware of the Pollution Prevention

Assessment Framework (P2 Framework);


2) to assist several companies (from several different industry sectors) in successfully using the P2 Framework as an information resource in risk assessment and in identifying pollution prevention opportunities.

Rationale: The US EPA Office of Pollution Prevention and Toxics (OPPT) has developed a set of methods termed the P2 for estimating the risk of chemicals based on chemical structures. The P2 Framework consists of eighteen models for estimating 1) physical chemical properties, 2) chemical fate, 3) hazard including human carcinogenicity and ecosystem toxicity, and 4) exposure/risk, including for the general population and as well as occupational exposure and aquatic risk. This project involved a partnership between CenCITT researchers and OPPT. The CenCITT investigators served an important role as intermediates between EPA and industry to promote the use of the P2 Framework within industry. Ultimately, due to this process, use of the P2 Framework and other CenCITT CPAS tools will result in industries making more environmentally benign decisions. Approach: The approach taken in this project was based on the approach taken by the EPA in setting up the successful EPA-Kodak technology transfer effort. The approach was made up of the following steps: 1) identification of industrial partners, based in large part on the workshop previously held by the CenCITT PIs and OPPT; 2) method acquisition and training; iii) method integration; and iv) case study. Status: The project deliverables are as follow:

• In order to identify industrial partners, the workshop was held by the CenCITT PIs and OPPT, which drew a great deal of interest from industry.

• CenCITT has interacted with 14 industrial organizations such as General Motors, BASF USA, Shell, Inc. and Stepan Corporation as part of the P2 Framwork Assessment Partnership.

• CenCITT has made calculations for over 100 molecules and submitted them to corporate partners. The calculation results show that P2 Framework is a useful tool for chemical manufacturers to use in risk assessment.

• CenCITT has developed qualitative and quantitative area resolute muti-objective plots to demonstrate selected environmental scenarios of interest to less technically inclined personnel.

• CenCITT has also used the PBT-Profiler (Persistence, Bioaccumulation, and Toxicity) as part of this project.

Integrated Applications of the Clean Process Advisory System to P2-Conscious Process Analysis and Improvement David R. Shonnard, Bruce A. Barna, Andrew A. Kline, and Tony N. Rogers, Michigan Technological University (References: Allen and Shonnard, 2001a, b; Badenschier et al., 2001a, b; Chen, 2002; Chen et al., 1999; Chen et al., 2000a, b, c, d; Chen et al., 2001a, b; Chen et al., 2002a, b; O’Donnell, 2001; O’Donnell et al., 2001, 2002; Oman et al., 2000a, b; Patgaonkar, 2001; Patgaonkar et al., 2000; Shonnard et al., 1999; Shonnard et al., 2000; Shonnard, 2001; Shonnard et


al., 2001a, b, c, d, e; Shonnard and Beaudoin, 1999; Shonnard and Beaudoin, 2001; Shonnard and Chen, 2001a, b; Shonnard and Hiew, 1999; Shonnard and Hiew, 2000; Zhang et al., 2002a, b; Zhao and Shonnard, 2000) Goal: The goal of this research project is to design cleaner and more profitable chemical processes through the application of rigorous optimization techniques. We intend to show that methods currently used to judge optimization performance on a monetary scale can be applied to judge a process on a non-monetary basis (environmental). Another goal is to demonstrate integrated assessment of chemical process economic and environmental attributes using CPAS™ software already developed from prior CenCITT and other EPA support. A list of objectives includes: 1. to develop a rigorous chemical process design and improvement methodology,

integrating environmental and economic objective functions, process diagnostic summaries, scaled gradient analysis, and numerical optimization capabilities.

2. to further demonstrate the applications of multiple CPAS™ tools (EFRAT, DORT, and DEAR) by applying them in close coordination with a chemical process simulator (HYSYS™) for design evaluation. We will identify a suite of case study designs (i. VOC recovery/recycle from a gaseous waste stream, ii. a hydrocarbon refinery, and iii. a local copper recycling/manufacturing facility (Peninsula Copper Industries)) for this application and optimize their operation for maximum economic benefit and minimum environmental impact.

3. to evaluate the influences of model uncertainty on the process optimization methodology. We will set up the framework for this analysis and apply it to a small number of model parameters. We will not perform an error analysis on every model parameter, however.

4. to disseminate the results from these case study applications by publishing the results in peer-reviewed journals and presentation of results at national meetings.

Rational: Although the chemical process industry has provided innovative products for the economy of the United States (U.S.) and for the global economy, it also generates and releases a significant fraction of industrial toxic and hazardous waste to the environment. Efforts to prevent pollution at the source can be enhanced by incorporating environmental impact assessment in a systematic manner into the design activity. Other key issues include simultaneous evaluations of process economics, multicriteria decision analysis, uncertainty analysis, and case study demonstrations of environmentally and economically-conscious design. This project accomplished many of these goals. Approach: We propose a three-step method for rigorous process optimization. In the first step, which is termed Input/Output Screening, an initial critical examination of the process is performed using process simulation and a set of performance tables termed "Process Diagnostic Summaries". These summaries highlight process units and streams to focus operating cost minimization, energy efficiency measures, environmental impact minimization, and material substitution. The second step is Parameter Identification through the application of Scaled Gradient Analysis. This step


yields a relatively small number of parameters to carry forward to the final step, Multi-Criteria Optimization. Status: All goals and objectives of the proposed project have been completed. Development and Testing of Pollution Prevention Design Aids for Process Analysis and Decision Making Bruce A. Barna and Tony N. Rogers; Michigan Technological University (References: Chen, 2002; Chen et al., 1999; Chen et al., 2000a, b, c, d; Chen et al., 2001a, b; O’Donnell, 2001; O’Donnell et al., 2001, 2002; Oman et al., 2000b; Patgaonkar, 2001; Patgaonkar et al., 2000; Shonnard et al., 2001a; Shonnard and Beaudoin, 1999) Goals: This project is to create the evaluation and analysis module that will serve as the engine for design comparison in the CPAS Focus Area. The current title for this module is the Design Options Ranking Tool or DORT. Rationale: The DORT module is a necessary component of CPAS. DORT implements the "compare" phase of the three-tiered approach to information delivery and P2 analysis implemented by CPAS:

• Find Candidate Technologies, Processes or Retrofits • Simulate and Size Equipment • Compare and Rank Candidate Options

DORT is envisioned as the analysis and comparison engine within CPAS that will help the designer to rank the multiple design alternatives using the various performance measures generated by CPAS. Ultimately these performance measures will include economics, environmental impact, and safety. The DORT module is intended to be a prototype of the information flow and algorithms necessary to develop a pollution-conscious process design and retrofit capability. This is intended to occur through software module linkages to other CPAS design aids and existing commercial process simulator programs. Approach: Through the use of case studies, we intend to demonstrate the use of the DORT module as the analysis engine for a variety of cost and non-cost measures which are being developed under CPAS or elsewhere. For example, the CPAS Environmental Fate and Risk Assessment Tool (EFRAT) and Safety Tool (Dow Indices Tools) are index generators that can be used to rank processes with respect to environmental fate and safety. These process attributes can then be combined with cost or other performance measures to provide an overall rank of process options based on user-supplied index weightings. Ideally this information will be provided to the designer incrementally as the conceptual process design is being developed.


The present approach is to conduct a systematic evaluation of the necessary components of a general P2 assessment algorithm and the information flow between the pieces. A paradigm process (case study) will illustrate the application of the tools and techniques. A P2 assessment methodology will be developed which illustrates the logical ordering of the calculation steps necessary to process the information being passed between components and identifies what needed information and data are not being provided by process simulators or other sources. Status: This project is complete and all objectives have been met or exceeded. The software prototype has been completely redesigned. The first case study, an analysis of cogeneration options, is complete as reported in the last annual report. The second case study, a solvent recovery design problem, is also complete with respect to this project but continues to provide useful analysis opportunities for further study of P2 design methodology. Results were presented in several forums at the AIChE Annual meeting in the Fall of 1999. Another significant success of this project was not a specific part of the original objectives. A methodology has been created for identifying and ranking multi-criteria, optimization opportunities in process analysis. The methodology can be applied to both existing and conceptual designs and has been proven to be very effective in helping even highly experienced design engineers to identify opportunities. In addition, the procedure has been proven to be very useful in the classroom in teaching inexperienced engineers to perform process analysis. For the time being the procedure is called “Process Diagnostics.” Initial efforts in this area have been summarized in a master’s thesis (Atkins, 1999). Current research under different funding will attempt to automate the generation of the diagnostic tools from process simulator output and to further develop the techniques. The Physical Properties Management System (PPMS): A P2 Engineering Aid to Support Process Design and Analysis Tony N. Rogers and Andrew A. Kline, Michigan Technological University (Chatkun Na Ayuttaya et al., 1999; Chatkun Na Ayuttaya et al., 2001a, b; Chatkun Na Ayuttaya et al., 2002; Crittenden et al., 1999; Kline et al., 2001; Mullins et al., 1999; Oonkhanond et al., 2002; Raymond et al., 2001; Yaws et al., 2001) Goals: This project has been the primary physical and chemical property resource for CenCITT’s CPAS and ETDOT process design software tools. The project team provided supporting consultation and data resources to other CenCITT projects on an as-needed basis. Project results are available through a stand-alone tool called “Software to Estimate Physical Properties” (StEPP), which was extended to a second version, “StEPP2,” in this effort. The PPMS project also facilitated data exchange between various CPAS/ETDOT tools. Ultimately, the goal was to create a general software-based data delivery system for CPAS/ETDOT that would serve as an


expandable framework for adding property estimation algorithms and third-party-generated data resources. Rationale: Physical and chemical property measurements and estimations are central to virtually all environmental assessment and process design decisions. Despite the importance of property data, expertise in physical and chemical properties tends to be a specialization beyond the resources and training of most process and product designers. By being closely aligned with the Physical Property and Thermodynamics Research Group (P2TRG) in the MTU Chemical Engineering Department, this project made such expertise available for incorporation into the CPAS/ETDOT design tools. The P2TRG has also conducted a research program (Project 911, now in its eleventh year) dealing with chemicals of environmental interest, funded by the Design Institute for Physical Properties (DIPPR®) of the American Institute of Chemical Engineers (AIChE). Approach: The first-generation version of the physical property software developed for use within CPAS (“Clean Process Advisory System”), called StEPP Version 1.0, has already been designed and released commercially. StEPP Version 1.0 currently provides data support to the Adsorption Design Software (AdDesignS) and Aeration Systems Analysis Program (ASAP) modules under CenCITT’s CPAS Environmental Technologies Design Option Tool (ETDOT) initiative. StEPP, an acronym for “Software to Estimate Physical Properties,” is intended in subsequent versions to link to every other tool and module within CPAS/ETDOT that needs property data for its calculations. Many of the CPAS/ETDOT software tools rely on a working, expanded StEPP program for their development, testing, and release. StEPP has value, apart from CPAS/ETDOT data support, as a stand-alone program that efficiently and rapidly supplies engineers, scientists, and process designers with necessary physical property data. To support the Adsorption for Recovery (AdRecover) and Multi-Component Distillation (MC-Dist) modules, StEPP2 (an updated version of the original StEPP program developed under this project) provides data and estimation methods (where appropriate) for design physical properties. StEPP2 also includes chemical, physical, and environmental reactivity data needed to compute process design comparison indices in the Environmental Fate and Risk Assessment Tool (EFRAT) developed by Dr. David Shonnard. Clipboard text export of property data and estimates to these other software tools in a convenient format is a key capability of StEPP2. Status: The StEPP2 project team has supported the data requirements of the AdDesignS, ASAP, AdRecover, MC-Dist and EFRAT development projects throughout the project's existence. Data exchange (and export) has been promoted between the various CPAS/ETDOT tools, facilitating rapid evaluation of "clean" process designs. The StEPP2 program features stand-alone data display in addition to electronic clipboard data export. Data sources for StEPP2 include AIChE/DIPPR Project 801 and a variety of literature references, plus extensive property prediction and data extrapolation methods, with a broad capability that includes infinite dilution


thermodynamics, polarizability estimates, phase equilibrium algorithms, and transport properties (see physical property list at the end of this report). The use of DIPPR Project 801 data within StEPP2 conforms to an existing license agreement between CenCITT and DIPPR (i.e., a license fee of $10 per copy sold of StEPP2). StEPP2 is nearing completion (now in BETA 1e form) as the primary physical property server for CPAS/ETDOT. The next section describes the current capabilities of StEPP2 and how the program supports the CPAS/ETDOT suite of environmental design tools. Technical Programming Notes StEPP2 Features: After the basic program structure was developed, we came out with the first BETA release (BETA 1a) of StEPP2 in the first week of June 2001. Subsequently, it was followed by releases BETA 1b and BETA 1c in July 2001. These three releases were for MTU internal circulation only, to be tested by CenCITT project staff. The BETA 1d release was given to Dr. Hand and David Hokanson for review purposes in October 2001. BETA 1d incorporated the following features: • Data from DIPPR801 database • Units Conversions for all properties • Property Estimation Methods • Chemical List Save / Load • Data Output to Printer • Modify / Create property groups • Change search priority for all properties • Extended display of any property data • User can add own data values • Ability to display properties of multiple chemicals in the same window. • Change Display / Selection font • Data Export to Clipboard / Text Files, based on StEPP (ver. 1.0) format • Database protection by password Currently (July 2002), we are working on release BETA 1e, which will incorporate an advanced "Add-a-Chemical" capability, allowing chemical group breakdowns for group contribution property estimations. Users will be able to add their own chemicals, which will be displayed just like chemicals from the original database. BETA 1e will add the following capabilities: • "Add-a-Chemical" feature for new chemical entries • Bug fixes for problems reported from BETA 1d • Chemical structure disassembly (for group contribution methods) from SMILES

formula notation (MOSDAP, “Molecular Structure Disassembly Program”). MOSDAP testing continues; the UNIFAC method has been completed in BETA 1e, and more group contribution methods (such as Hine & Mookerjee, Lydersen, and Benson) will be supported by Fall 2002.


When the developers and software reviewers within CenCITT are fully satisfied with the BETA releases of StEPP2, we will release a full commercial version, which will have these additional features: • Enhanced documentation • Better images • Copyright protection by installation key StEPP2 Program Structure: We have used a modular structure for the development of StEPP2. The program is divided into 3 primary modules: • Main Program:

The user interface (UI) forms a major part of the Main Program. Database maintenance / access routines, printing, and file save / load, are also part of this module. The Main Program also invokes the units conversion and property estimation method routines to give the desired outputs. This module is compiled in StEPP2 as a Windows executable EXE file.

• Units Conversion Module:

The units conversion module is composed of a mixture of equations and tabular conversion factors. The accuracy of displayed data in StEPP2 depends heavily on units conversions. Since units conversion calculations are self-contained, we have implemented this module as a separate Visual Basic project. A conversion table is maintained for floating-point precision conversion factors. A single interface function invokes all the units conversion routines, and it is visible to external programs via Microsoft's COM interface. Hence, any program can use the units conversion module by calling the interface function, which then takes a parameter set and returns the quantity in the desired units. The units conversion module has built-in error checking and, upon failure, an error code is returned to the calling program. It is the responsibility of the calling program to trap the error and display it in the user interface. The units conversion module has no user interface of its own. This module is compiled in StEPP2 as a Windows ActiveX DLL.

• Estimation Methods Module:

Property estimation methods consist of equations and calculation algorithms (e.g., UNIFAC). In StEPP2, we have implemented all estimation method equations in a single project. There is an interface function to which a parameter set is passed, which invokes the desired equation or calculation routine. This module does internal units conversions by calling the units conversion module. The Estimation Methods


module has built-in error trapping, and user interaction is the responsibility of the calling program. This module is compiled in StEPP2 as a Windows ActiveX DLL.

By using separate modules for units conversions and property estimation methods, we were able to build independent software testing routines for the two modules. These allowed us to isolate calculation problems and source code “bugs”, thereby improving the development process.

Another benefit of having independent modules is that we can upgrade units conversions and estimation methods (i.e., incorporating additional conversion factors and prediction methods) without re-compiling the Main Program. Hence, an installed version of StEPP2 can upgrade its units conversions and estimation methods modules simply by registering the new DLLs. StEPP2 Database Contents: As of July 2002, the StEPP2 database contains 76,517 total data fields, of which 45,112 are populated with experimental (literature) data and 31,405 are unfilled. The database fill percentage is therefore 31.3%. For many properties, missing property values are supplied by programmed estimation methods. The property values supplied within StEPP2 are: Molar Volume as f(T); Name; CAS; SMILES; Formula; Family; Source; Molecular Weight; Liquid Density @ 25°C; Liquid Density as f(T); Melting Point; Normal Boiling Point; Vapor Pressure @ 25°C; Vapor Pressure as f(T); Liquid Heat Capacity as f(T); Vapor Heat Capacity as f(T); Heat of Vaporization at NBP; Heat of Vaporization as f(T); Critical Temperature; Critical Pressure; Critical Volume; Activity Coefficient of Chemical in Water; Henry's Constant; Log Kow; Log Koc; Bioconcentration Factor; Biochemical O2 Demand; Dichromate Chemical O2 Demand; Permanganate Chemical O2 Demand; Theoretical O2 Demand, Carbonaceous; Theoretical O2 Demand, Combined; Solubility in Water; Molecular Diffusivity in Air; Molecular Diffusivity in Water; Vapor Viscosity; Liquid Viscosity; SurfaceTension @ 25°C; Surface Tension; Thermal Conductivity, Liquid; Thermal Conductivity, Vapor; Heat of Formation; Heat of Vaporization @ 25°C; Fathead minnow, 96h, LC50; Daphnia magna, 24h, LC50; Daphnia magna, 48h, LC50; Refractive Index; Molar Volume @ NBP; Carbon Count; Half-life in Air; Half-life in Water; Half-life in Sediment; Half-life in Soil; Maximum Incremental Reactivity; Acid Rain Potential; Hazard Value; Antoine Parameters; Maximum Biodegradation Rate; Half-Saturation Constant; Reference Dose for Chronic Oral Exposure (RfD); Reference Dose for Chronic Inhalation Exposure (RfC); NOEL; TLV; Aerobic Half-life; Anaerobic Half-life


KEY PERSONNEL

Center Director Dr. John C. Crittenden - MTU

Program Manager

Dr. David W. Hand - MTU

Institutional Coordinators Dr. Randy D. Cortright - UW

Dr. Michael J. Semmens - UM Dr. C. Robert Baillod - MTU

University of Minnesota - Twin Cities

Dr. Patrick L. Brezonik Civil Engineering Dr. Robert W. Carr Chemical Engineering/Materials Science Dr. Edward L. Cussler Chemical Engineering/Materials Science Dr. Prodromos Daoutidis Chemical Engineering/Materials Science Dr. Malcolm T. Hepworth Civil Engineering Dr. Simo Sarkanen Forest Products

University of Wisconsin – Madison

Dr. Douglas C. Cameron Chemical Engineering Dr. Randy D. Cortright Chemical Engineering Dr. James A. Dumesic Chemical Engineering Dr. Rajit Gadh Mechanical Engineering Dr. Daniel R. Noguera Civil and Environmental Engineering Dr. John T. Quigley Engineering Professional Development Dr. Thatcher W. Root Chemical Engineering Dr. Dale F. Rudd Chemical Engineering (retired)

Michigan Technological University

Dr. Martin T. Auer Civil and Environmental Engineering Mr. James R. Baker Corporate Relations - MTU Dr. Bruce A. Barna Chemical Engineering Mr. John L. Bulloch Civil and Environmental Engineering Dr. YongSheng Chen Civil and Environmental Engineering Dr. Gerard T. Caneba Chemical Engineering Dr. Daniel A. Crowl Chemical Engineering Dr. Jaroslaw W. Drelich Metallurgical & Materials Engineering Dr. Sarah A. Green Chemistry Ms. June L. Hansen CenCITT Assistant Program Manager Mr. David R. Hokanson Civil and Environmental Engineering Dr. Neil J. Hutzler Civil and Environmental Engineering Dr. Andrew A. Kline Chemical Engineering Dr. Alex S. Mayer Geological Engineering and Sciences Dr. James R. Mihelcic Civil and Environmental Engineering Dr. Michael E. Mullins Chemical Engineering Mr. Eric J. Oman Civil and Environmental Engineering Dr. Kurtis G. Paterson Civil and Environmental Engineering Dr. Robert M. Patty Civil and Environmental Engineering Mr. David L. Perram Civil and Environmental Engineering Mr. Peter P. Radecki Corporate Relations - MTU Dr. Tony N. Rogers Chemical Engineering Mr. Volker H. Selzer Civil and Environmental Engineering Dr. David R. Shonnard Chemical Engineering Dr. John W. Sutherland Mechanical Engineering


RESEARCH AND TECHNOLOGY TRANSFER PARTNERS

Industrial Alliances and Memberships Center for Waste Reduction Technologies

of the American Institute of Chemical Engineers National Center for Manufacturing Sciences National Pollution Prevention Roundtable

Industry and Government Collaboration and Cooperation

A.E. Staley Manufacturing Co. Air Products & Chemicals, Inc. ALCOA American Energy Technologies, Inc. Amoco Amway Arizona State University Ashland Chemical Limited AT&T Barneby-Sutcliffe Boeing - McDonnell Douglas Helicopter Systems Boise Cascade Corporation Borden Corporation Calgon Carbon Co. Cargill Corporation Center for Dairy Research Central Illinois Light Company Central Research Laboratories, Limited Central Soya Chemical Manufacturers Assoc. CIBA City of Cedar Rapids, IA City of St. Paul, MN Cleveland Cliffs Iron Company Concurrent Technologies Corp. Degussa Deluxe Corporation Department of Energy, Office of Industrial Technology Design Institute for Physical Property Research Consortium of AIChE Dow Chemical Company Dow Corning Company Dow Foundation DuPont Eastman-Kodak Corporation Electric Power Research Institute Elf Aquitane, Incorporated Engelhard Corporation ESSROC Materials Incorporated

Exxon Ford Motor Company Fort Howard Paper Company Franklin International G.S. Mill Co. General Motors Corporation GeoTrans, Inc. Gulf Publishing - Hydrocarbon Processing Haldor Topsoe A/S Hoechst Celanese Hyprotech, Inc. Illinois Clean Coal Institute Integrated Paper Services, Inc. Ion Electronics Lyondall-Citgo The M.W. Kellogg Company Machine Tool - Agile Manufacturing Research Institute (NSF/ARPA) Menasha Corporation Michigan Dept. of Commerce Mobil Oil Company NASA - Ames Research Center NASA - Johnson Space Center NASA - Marshall Space Center National Institute of Standards and Technology (NIST) National Oceanic and Atmospheric Administration National Science Foundation Norit Chemical OLI Systems, Incorporated Olmsted County, Minnesota Onan Corporation Osmonics, Inc. Petroleum Research Fund Polygal USA/Israel Potlach Corporation PQ Corporation Praxair, Incorporated Process Data Exchange Institute Purus Company Rohm & Haas Company

Shanahan Valley Associates Shell Development Company Sievers Instruments, Inc. Simulation Sciences, Inc. Snamprogetti A/S Solid & Hazardous Waste Education Center (SHWEC) State of Illinois State of Michigan Research in Excellence Fund State of Ohio Synthetic Organic Chemical Manufacturers Assoc. Texas A & M University Texas Instruments, Inc. Thermatrix Corporation 3M Corporation Sasol Texaco Trojan Industries Upper Peninsula Power Co. U.S. Air Force U.S. Army Construction Engr. Research Laboratory USCAR Vehicle Recycling Partnership USDA Forest Products Laboratory U.S. EPA National Risk Management Research Lab. U.S. Filter Recovery Services, Inc. Universal Oil Products, Inc. University of California- Berkeley University of Illinois - Urbana/Champaign University of Karlsruhe, Germany University of Nebraska University of Sonora, Mexico Versar, Inc. Water Environment Research Foundation Whirlpool Corporation W.R. Grace Company


SCIENCE ADVISORY COMMITTEE

Member Affiliation Expertise

George Vander Velde, PhD Chair

Illinois Waste Management and Research Center Hazardous Waste Treatment

James E. Alleman, PhD Vice Chair Purdue University Biological Treatment and

Solids Residuals

Paul L. Bishop, PhD University of Cincinnati Hazardous Waste Treatment and Solids Residuals

William H. Brendley Jr., PhD Philadelphia College of Textile and Science Chemical Processes

Hugh J. Campbell, Jr., PhD E.I. Du Pont de Nemours & Company

Physical and Chemical Treatment Processes

Stacy L. Daniels, PhD Quality Air of Midland, Inc. Health and Environmental Sciences and VOC Monitoring

Teresa M. Harten U.S. EPA National Risk Management Research Laboratory

Pollution Prevention, Recycling, and Remediation Technologies

Darryl W. Hertz The M.W. Kellogg Company Chemical Process Pollution Prevention

Barbara Karn, PhD (non-voting member)

U.S. EPA Office of Research and Development EPA/CenCITT Project Officer

Joseph E.L. Rogers, PhD AIChE – Center for Waste Reduction Technologies

Chemical and Industrial Processes and Waste Minimization

William E. Thacker, PhD National Council for Air and Stream Improvement (NCASI)

Pulp and Paper Waste Minimization and Hazardous Waste Management

William Tumas, PhD Los Alamos National Laboratory Chemical and Industrial Processes

Clare Vinton Vinton, Inc. Environmentally Conscious Manufacturing


CENTER FUNDING AND STUDENT SUPPORT

CENTER FUNDING * Program Funds

FY 2000

Total Funding 6/1/92 through 8/31/01

FY 1992 – FY 2000

EPA core funding $ 1,000,000 $ 7,915,000

EPA, other $ 0 $ 175,000

Other federal $ 0 $ 0

State/local $ 0 $ 326,484

University Cost Share $ 195,576 $ 1,957,985

Private Sector $ 18,724 $ 391,793

Total Funds Received through 8/31/01 $ 10,766,262

Total Funds Expended through 8/31/01 $ 10,766,262

STUDENT SUPPORT ** Students Funded

FY 00-01

Students Funded to Date

Funds Expended FY 00-01

Funds Expended To Date

Graduate 20 222 $ 184,243 $ 1,855,279

Post Doctoral 0 18 $ 0 $ 0

Undergraduate 4 116 $ 14,456 $ 196,735

Total 20 356 $ 198,699 $ 2,052,014

* Figures shown include cost share contributions such as academic release time, in-kind, and other forms which are validated by the research administrations of the consortium institutions. In addition, many of the research projects include collaboration with industrial and other organizations. The value of these parallel activities is not shown in the figures above; CenCITT estimates this level of effort to be in excess of $930,000. Examples include visiting engineers; joint projects; access to data; and access to facilities and equipment. Without these additional contributions by external partners, the broad scope of many of our projects would not be possible. ** Total Student Support to date for the Center has amounted to approximately 29% of the total program value, including the indirect costs associated with student support. These funds have been utilized to educate students out of the classroom, thereby giving them hands-on experience in their chosen discipline. Student Support dollars shown do not include indirect costs. Over the entire life of the Center some students may have been counted more than once, due to multiple reporting periods.

BIBLIOGRAPHY


REFEREED JOURNAL ARTICLES: Allen, D.T. and D.R. Shonnard, "Green Engineering: Environmentally Conscious Design of

Chemical Processes and Products", AIChE Journal, Vol. 47, No. 9, pp. 1906-1910, 2001a. Chatkun Na Ayuttaya, P., T.N. Rogers, M.E. Mullins, and A.A. Kline, “Henry’s Law Constants

Derived from Equilibrium Static Cell Measurements for Dilute Organic-Water Mixtures,” Fluid Phase Equilibria, Vol. 185, No. 1-2, pp. 359-377, 2001a.

Chen, H., B.A. Barna, and T.N. Rogers, D.R. Shonnard, "A Screening Methodology for

Improved Solvent Selection Using Economic and Environmental Assessments," Clean Technologies and Environmental Policy, Vol. 3, No. 3, pp. 290-302, 2001a.

Chen, H., S.M. Badenschier, and D.R. Shonnard, "Uncertainty Analysis for Toxicity Assessment

of Chemical Process Designs," Industrial and Engineering Chemistry Research, Vol. 41, No. 8, pp. 4440-4450, 2002a.

Chen, H., Y. Wen, M.D. Waters, and D.R. Shonnard, “Design Guidance for Chemical Processes

Using Environmental and Economic Assessments,” Industrial and Engineering Chemistry Research, Vol. 41, No. 18, pp. 4503 –4513, 2002b.

Cortright, R.D., M. Sanchez-Castillo, and J.A. Dumesic, “Conversion of Biomass to 1,2

Propanediol by Selective Catalytic Hydrogenation of Lactic Acid over Silica-Supported Copper,” Applied Catalysis B: Environmental, accepted for publication, 2002.

Crittenden, J.C., S. Sanongraj, J.L. Bulloch, D.W. Hand, T.N. Rogers, T.F. Speth, and M. Ulmer,

“Correlation of Aqueous Phase Adsorption Isotherms,” Environmental Science & Technology, Vol. 33, No. 17, pp. 2926-2933, 1999.

Gursahani, K.I., R. Alcala and J.A. Dumesic, “Reaction Kinetics Measurements and Analysis of

Reaction Pathways for Conversions of Acetic Acid, Ethanol, and Ethyl Acetate over Silica-supported Pt,” Applied Catalysis A: General, Vol. 222, pp. 369-392, 2001.

Jayaram, S., J. Vance, R. Gadh, U. Jayaram, and H. Srinivasan, “Engineering Applications of

Virtual Reality Environments,” ASME Journal of Computing and Information Science in Engineering, Vol. 1, No. 1, March 2001.

Kline, A.A., C.R. Whitten, M.S. Heward, M.R. Trumbell, P.M. Wells, T.N. Rogers, D.A. Zei, and

M.E. Mullins, “Quantitative Review and Delivery of Reliable Physical Property Data: Development of DIPPR® Environ 2001(TM) database and estimation software,” Fluid Phase Equilibria, Vol. 185, No. 1-2, pp. 21-29, 2001.

Li, H., J.C. Crittenden, J.R. Mihelcic, and H. Hautakangas, “Optimization of Biofiltration for Odor

Control: Model Development and Parameter Sensitivity," Water Environment Research, Vol. 74, No.1, pp. 5-16, 2002a.

Martin, R.W., H. Li., J.R. Mihelcic, J.C. Crittenden, D.R. Lueking, C.R. Hatch, and P. Ball,

“Optimization of Biofiltration for Odor Control: Model Verification and Applications," Water Environment Research, Vol. 74, No. 1, pp. 17-27, 2002.


O'Donnell, B.R., B.A. Barna and C.D. Gosling, "Optimize Heat Exchanger Cleaning Schedules," Chemical Engineering Progress, Vol. 97, No. 6, pp. 56 - 60, 2001.

O'Donnell, B.R., M.A. Hickner and B.A. Barna, "Economic Risk Analysis Using Analytical and Monte Carlo Techniques," Chemical Engineering Education, Vol. 36, No. 2, 2002.

Raymond, J.W., T.N. Rogers, D.R. Shonnard, and A.A. Kline, "A Review of Structure-Based

Biodegradation Estimation Methods," Journal of Hazardous Materials, Vol. B84, pp. 189-215, 2001.

Shonnard, D.R. and D.S. Hiew, "Comparative Environmental Assessments of VOC Recovery

and Recycle Design Alternatives for a Gaseous Waste Stream,” Environmental Science and Technology, Vol. 34, No. 24, pp. 5222-5228, 2000.

Shyamsundar, N. and R. Gadh, “Geometric Abstractions to Support Disassembly,” IIE

Transactions on Design and Manufacturing, Vol. 31, No. 10, 935-946, 1999. Shyamsundar N., and R. Gadh, “Internet-based Collaborative Product Design with Assembly

Features and Virtual Design Spaces,” Computer-aided Design, Vol. 33, No. 9, pp. 637-651, 2001.

Srinivasan, H. and R. Gadh, “Efficient Disassembly of Multiple Components in an Assembly

Using Wave Propagation,” ASME Journal of Mechanical Design, Vol. 122, pp.179-184, 2000.

Srinivasan, H., and R. Gadh, “A Non-interfering Selective Disassembly Sequence for

Components with Geometric Constraints,” IIE Transactions, Vol. 34, No. 4, pp. 349-361, 2002.

Yang, J., D.W. Hand, J.C. Crittenden, D.R. Hokanson, E.J. Oman, and D. Audeves, "Dynamic

Mathematical Modeling of an Isothermal Three-Phase Reactor: Model Development and Verification," ASCE Journal of Environmental Engineering, accepted for publication, 2002a.

Yang, J., D.W. Hand, D.R. Hokanson, J.C. Crittenden, and E.J. Oman, "Catalytic Wet Oxidation:

Mathematical Modeling of Multi-Compound Destruction," Water Environment Research, accepted for publication, 2002b.

Zhang , Q., J.C. Crittenden, and J.R. Mihelcic, "Does Simplifying Transport and Exposure Yield

Reliable Results? An Analysis of Four Risk Assessment Methods," Environmental Science and Technology, Vol. 35, No. 6, pp. 1282-1288, 2001a.

Zhang, Q., J.C. Crittenden, D.R. Shonnard, J.R. Mihelcic, "Development and Evaluation of an

Environmental Multimedia Fate Model CHEMGL for the Great Lakes Region," Chemosphere, accepted for publication, 2002a.

ARTICLES SUBMITTED FOR PUBLICATION: Drnevich M.A. and D.R. Noguera, "Production of Polyhydrohyalkanoate during Treatment of

Low-phosphorus Content Wastewater", submitted to Water Environment Research, 2001a.


Sever, R.R. and T.W. Root, “Supported Ti catalysts for olefin epoxidation: I. Structural Calculations,” submitted to Journal of Physical Chemistry B, 2002a.

Sever, R.R. and T.W. Root, “Supported Ti catalysts for olefin epoxidation: II. Transition-State

Calculations,” submitted to Journal of Physical Chemistry B, 2002b. Shonnard, D.R., "Applications of Environmental Impact Assessment to Chemical Process

Design," submitted to Journal of Chemical Technology and Biotechnology, January, 2001. Zhang, Q., D.R. Shonnard, J.C. Crittenden, H. Chen, J.R. Mihelcic, "Critical Evaluation of

Simplified Toxicity Impact Assessment Methods", submitted to Journal of Industrial Ecology, August, 2002b.

Zhang, Q., J.R. Mihelcic, J.C. Crittenden, A. Horvath, T. Rogers, "Life Cycle Assessment

Leading to Improved Environmentally Conscious Automotive Manufacturing," submitted to Environmental Science and Technology, March, 2002c.

Yang, J., D.W. Hand, D.R. Hokanson, and J.C. Crittenden, "Application of an Isothermal, Three-

Phase Catalytic Reactor Model to Predict Unsteady-State Fixed-Bed Performance," submitted to Environmental Science and Technology, 2002c.

BOOKS, CHAPTERS, OR BOUND PROCEEDINGS: Allen D.T. and D.R. Shonnard, “Green Engineering: Environmentally Conscious Design of

Chemical Processes”, and other contributors, published by Prentice-Hall, 2001b. Badenschier, S., H. Chen, and D.R. Shonnard, "Defining Uncertainty Characteristics of

Environmental Properties for High Production Volume Chemicals," Proceedings of the 5th Annual Green Chemistry and Engineering Conference, National Academy of Sciences, Washington, DC, June 26 - 28, 2001a.

Chen, H., D.R. Shonnard, A.A. Kline, T.N. Rogers, B.A. Barna, P. Padgoankar, B.R. ODonnell,

and P. ChatkunNaAyuttaya, “Multi-criteria Optimization of VOC Recovery from a Gaseous Waste Stream based on Environmental and Economic Considerations,” 2000 Annual Meeting of the American Institute of Chemical Engineers, Session 249, paper e, Los Angeles, CA, November 12 – November 17, 2000a.

Crittenden, J.C., J.R. Mihelcic, Q. Zhang, M.J. Small, J. Schnoor, “Sustainability Science: The

Case for a New Metadiscipline,” Proceedings of the Association of Environmental Engineering and Science Professors//American Academy of Environmental Engineering Conference on Research and Education, 2002a.

Dani, T.H., C.C. Chu, and R. Gadh, “Covirds: A Virtual Reality Based Environment For

Interactive Shape Modeling,” Proceeding of 1999 Advanced Simulation Technologies Conference, San Diego, CA., April, 11-15, 1999.

Drnevich M.A. and D.R. Noguera, "Production of Polyhydrohyalkanoate during Treatment of

Low-phosphorus Content Wastewater," Proceedings of the 74th Annual Water Environment Federation Conference and Exposition, Atlanta, GA, October 13-17, 2001b.


Hand, D.W., J. Yang, D.R. Hokanson, E.J. Oman, J.C. Crittenden, D. Audeves, D.L. Carter, and C.E. Martin, "Characterization of the Three Phase Catalytic Wet Oxidation Process in the International Space Station (ISS) Water Processor Assembly," Paper Number 2000-01-2252, 30th International Conference on Environmental Systems (ICES), Toulouse, France, July 10-13, 2000.

Hautakangas, H., J.R. Mihelcic, J.C. Crittenden, E.J. Oman, “Optimization and Modeling of

Biofiltration for Odor Control,” Proceedings of the 72nd Annual Water Environment Federation Conference & Exposition, October 10-13, 1999.

Li, H., J. R. Mihelcic, J. C. Crittenden, and K. Anderson, “Application of a Dynamic Biofiltration

Model to a Two-Stage Biofilter that treats Hydrogen Sulfide and Organic Sulfur Compounds,” Proceedings of the 75nd Annual Water Environment Federation Conference & Exposition, September 28-October 2, 2002b.

Mullins, M.E., T.N. Rogers, P.P. Radecki, "Engineering, Chemical Data Correlation," book

chapter in Kirk-Othmer Concise Encyclopedia of Chemical Technology, 4th Edition (Editor: Mary Howe-Grant), New York: John Wiley & Sons, pp. 737-743, 1999.

Pletka, J. and J. Drelich, "Recovery of Expanded Polystyrene from Coated Patterns Rejected

from Lost Foam Casting," SPE 7th Annual Recycling Conference, Society of Plastics Engineering, Lindale, GA, pp 133-141, Nov 7-10, 2000.

Shonnard, D.R., H. Chen, W. Blanchard, J. Kasak, and M. Waters, "Uncertainty Analysis for

Toxicity Assessment of Chemical Process Designs," Presentation Record for the 2000 Annual Meeting of the American Institute of Chemical Engineers, Session 44, paper d, Los Angeles, CA, November 12 -17, 2000.

Shonnard, D.R., T.N. Rogers, B.A. Barna, D.A. Crowl, E.J. Oman, P.P. Radecki, J.A. Herlevich

Jr., and P.B. Parikh, “Integrated Assessment Methodologies and Software Tools for Process Design: Economic, Environmental, Safety, and Decision Analyses,” in “Process Design Tools for the Environment”, ed. S.K. Sikdar and M. El-Halwagi, Taylor and Francis, New York, pp. 39-64, 2001a.

Shonnard, D.R. and H. Chen, "Uncertainty Analysis for Toxicity Assessment of Chemical

Process Designs," Proceedings of the 6th World Congress of Chemical Engineering, Melbourne, Australia, September 23 - 27, 2001a.

Shonnard, D.R., S. Austin, N. Nguyen, and D.T. Allen, "An Overview of Curriculum

Development for a Green Engineering Textbook," Proceedings of the 6th World Congress of Chemical Engineering, Melbourne, Australia, September 23 - 27, 2001b.

Shonnard, D.R., H. Chen, and M. Waters, "Uncertainty Analysis for Toxicity Assessment of

Chemical Process Designs," Presentation Record for the 2001 Spring Meeting of the American Institute of Chemical Engineers, session T2a08 paper c, Houston, TX, April 22 – 26, 2001c.

Shonnard, D.R. and S.P. Beaudoin, "P2Workshop: A Web-Based Resource for Pollution

Prevention Curriculum Development," Proceedings of the 5th Annual Green Chemistry and Engineering Conference, National Academy of Sciences, Washington, DC, June 26 - 28, 2001.


Yaws, C.L., T.N. Rogers, and J.D. Sameth, chapters 41-45 in Matheson Gas Data Book, 7th

Edition, (C.L. Yaws, Editor), McGraw-Hill, ISBN 0-07-135854-4, pp. 226-254, 2001. MAJOR PROJECT REPORTS: Chen, Y., D.W. Hand, J.C. Crittenden, and D.L. Perram, “Partial Oxidation of Light Alkanes

using Photocatalytic Reactor System in the Gas Phase,” CenCITT SAC meeting, Sep. 16, 1999a.

Shonnard, D.R., T.N. Rogers, D.A. Crowl, P.P. Radecki, and J.R. Baker, “Methods for

Integrating Environmental Considerations into Chemical Process Design Decisions,” Final Report to the U.S. EPA, National Risk Management Research Laboratory, Cincinnati, OH. EPA Assistance ID No. CR 824506-01, 150 pages, 2001d.

THESES/DISSERTATIONS: Chen, H., "Environmental and Economic Assessments Applied to the Design and Optimization

of Chemical Processes," Ph.D. Dissertation, Michigan Technological University, June 2002. Dechapanya, W. “ Photocatalytic Conversion of Methane to Methanol,” Master Thesis, Michigan

Technological University, June, 1999. Drnevich, M.A. “Feasibility of Operating an Industrial Wastewater Treatment Facility Serving the

Dual Purpose of Wastewater Treatment and Polyhydroxyalkanoate Production When Treating Low Phosphorus-content Wastewater.” Master Thesis. Department of Civil and Environmental Engineering. University of Wisconsin-Madison, 2000.

Li, H., “Modeling and Optimization of Bioifltration for Odor Control,” Ph.D. Dissertation, Michigan

Technological University, 2002. O'Donnell, B.R., "Automated Process Diagnostic Summaries for Process Design and

Improvement," Master Thesis, Michigan Technological University, August 2001. Patgaonkar, P.V., "Multi-Criteria Chemical Process Improvement," Master Thesis, Michigan

Technological University, August 2001. Perez-Feito, R. “Enhanced Biological Phosphorus Removal Using an Activated Sludge Lab

Sequential Batch Reactor: Performance, Ecology and Recovery of PHA,” Master Thesis. Department of Civil and Environmental Engineering. University of Wisconsin-Madison, 2001.

Yang, J., “Optimization and application of three-phase isothermal catalytic model,” Ph.D.

Dissertation, Michigan Technological University, 2001. Zhang, Q., "Development of Environmental Indices for Pollution Prevention and Green Design,"

Ph.D. Dissertation, Michigan Technological University, October, 2001. PATENT DISCLOSURES:


Chen, Y., J. C. Crittenden, S. Hackney, and D.W Hand, "Sol Gel Synthesis of Semiconductor Nanotubes" ID#200102, 2001.

Cortright, R. and J.A. Dumesic, “Method for Catalytically Reducing Carboxylic Acid Groups to

Hydroxyl Groups in Hydroxycarboxylic Acids,” Patent accepted by U.S. Patent Office, 2002. Crittenden, J.C., J.R. Mihelcic, and H. Li, “Biofilter Design Software (BiofilterTM),” Invention

Disclosure, Michigan Technological University, 2002. Li, K., J.C. Crittenden, D.W. Hand, and D.R. Hokanson, “Advanced Oxidation Process

Simulation Software (AdOxTM),” Invention Disclosure, Michigan Technological University, 2002.

Oman, E.J., T.N. Rogers, D.R. Shonnard, B.A. Barna, J.C. Crittenden, and D.W. Hand,

“Environmental Fate and Risk Assessment Tool (EFRAT©),” Invention Disclosure, Michigan Technological University, Sept. 2000a.

Oman, E.J., T.N. Rogers, D.R. Shonnard, B.A. Barna, J.C. Crittenden, and D.W. Hand, Design

“Options Ranking Tool (DORT©),” Invention Disclosure, Michigan Technological University, Sept 2000b.

RESEARCH PRESENTATIONS: Badenschier, S., H. Chen, and D.R. Shonnard, "Defining Uncertainty Characteristics of

Environmental Properties for High Production Volume Chemicals," presented at 5th Annual Green Chemistry and Engineering Conference, National Academy of Sciences, Washington, DC, June 26 - 28, 2001b.

Chatkun Na Ayuttaya, P., T.N. Rogers, A.M. Provost, M.E. Mullins, and D.S. Hiew,

“Thermodynamic Study of Dilute Organic-Water Mixtures: A Proposed Model of Henry's Law Constant at Elevated Temperatures,” Session 01A17: Posters--General Papers on Thermodynamics and Transport Properties I, Paper 86J, AIChE Annual Meeting, Dallas, TX, October-November, 1999.

Chatkun Na Ayuttaya, P., M.E. Mullins, and T.N. Rogers, "Effect of Ionic Strength on the Vapor-

Liquid Partitioning of Model Wastes of Organic Solvents and Electrolytes," Poster Session: Thermodynamics and Transport Properties, 2001 AIChE Annual Meeting, Hilton Pavilion, Reno, NV, November 5, 2001b.

Chatkun Na Ayuttaya, P., T.N. Rogers, B. Oonkhanond, C. Belwal, J.C. Metsa, R. Song, and S.

Snyder, “Structure–Based QSAR Models for the Fate and Transport Properties of EDCs and PhACs in Drinking Water,” presented at the 2002 AWWA Annual Conference and Exposition, New Orleans, Louisiana, June 16-20, 2002.

Chen, H., B.R. O’Donnell, D.R. Shonnard, T.N. Rogers, B.A. Barna, E.J. Oman, and A.A. Kline,

“Defining an Analytic Hierarchy Process (AHP)-based Approach for Simultaneous Consideration of Environmental and Economic Process Attributes,” Presentation Record for the 1999 Annual Meeting of the American Institute of Chemical Engineers, Session 217d Dallas, TX, October 31 - November 5, 1999.


Chen, H., D.R. Shonnard, B.A. Barna, T.N. Rogers, “A Screening Methodology for Improved Solvent Selection Using Economic and Environmental Assessments,” 2000 Annual Meeting of the American Institute of Chemical Engineers, Session 233, poster g, Los Angeles, CA, November 12 - 17, 2000b.

Chen, H., D.R. Shonnard, T.N. Rogers, and B.A. Barna, J.C. Crittenden, E.A. Oman, and A.A.

Kline, “Integrated Assessment Tools as Process Simulator Enhancements for Chemical Engineering Education,” 2000 Annual Meeting of the American Institute of Chemical Engineers, Sessions 232 and 366, demonstration m, Los Angeles, CA, November 12 - 17, 2000c.

Chen, H., B.R. O’Donnell, D.R. Shonnard, T.N. Rogers, B.A. Barna, E.J. Oman and A.A. Kline,

“Defining an Analytic Hierarchy Process (AHP)-based Approach for Simultaneous Consideration of Environmental and Economic Process Attributes,” Life Cycle Impact Assessment Workshop: Midpoints versus Endpoints: The Sacrifices and Benefits, Stakis Metropole, Brighton, U.K., May 25 & 26, 2000d.

Chen, H., B.R. O’Donnell, P. Patgaonkar, T.N. Rogers, B.A. Barna, and D.R. Shonnard, "Multi-

Criteria Optimization of VOC Recovery from a Gaseous Waste Stream Based on Environmental and Economic Considerations," 2001 Spring Meeting of the American Institute of Chemical Engineers, Houston, TX, April 22 - 26, 2001c.

Chen, Y., J.C. Crittenden, D.W. Hand, V.H. Selzer,, “Advances in TiO2 Photocatalytic Oxidation

Process,” 22nd Annual Midwest Environmental Chemistry Workshop, Houghton, MI, October, 1999b.

Chu, C.-C., T.H. Dani, and R. Gadh, “Shape Generation and Manipulation in a Virtual Reality-

based CAD System,” 1999 NSF Design and Manufacturing Grantees Conference, Long Beach, CA, January 5-8, 1999.

Crittenden, J.C., J.R. Mihelcic, Q. Zhang, M.J. Small, J. Schnoor, “Sustainability Science: The

Case for a New Metadiscipline,” Association of Environmental Engineering and Science Professors/American Academy of Environmental Engineering Conference on Research and Education, Toronto, CA, August 10-14, 2002b.

Drnevich M.A. and D.R. Noguera, "Production of Polyhydrohyalkanoate during Treatment of

Low-phosphorus Content Wastewater," 74th Annual Water Environment Federation Conference and Exposition, Atlanta, GA, October 15, 2001c.

Hokanson, D.R., D.W. Hand, and J.C. Crittenden, "Water Reclamation and Reuse for the

International Space Station," 62nd Annual Conference of the Michigan Section, American Water Works Association (AWWA), Marquette, Michigan, September 12-15, 2000.

Li, H., R.W. Martin, J.R. Mihelcic, J.C. Crittenden, D.R. Lueking, C.R. Hatch, and P. Ball, “A

Dynamic Model of Biofiltration for Odor Control,” Presented at the Central States Water Environment Association (CSWEA) Annual Meeting, Eau Claire, WI, May 14, 2001.

Li, K., D.W. Hand, and J.C. Crittenden, “AdOxTM -a Kinetic Model for the Hydrogen Peroxide /

UV Process,” Presented at AOTs-6: The Sixth Annual Conference on Advanced Oxidation Technologies for Water and Air Remediation, London, Ontario, Canada, June 26-30, 2000.


Mo, J., H. Srinivasan, B. Prabhu, and R. Gadh, "A3D: A New Approach For Virtual Assembly and Disassembly," NSF Design, Service and Manufacturing Grantees and Research Conference, Tampa, Florida, USA January 7 - 10, 2001.

Lu, S., M. Shpitalni, and R. Gadh, “Virtual and Augmented Reality Technologies for Product

Realization,” 49th General Assembly of CIRP, Montreux, Switzerland, August 22-28, 1999. Oonkhanond, B., T.N. Rogers, P. Chatkun Na Ayuttaya, J.C. Metsa, R. Song, and S. Snyder,

“Chemical Substructure Searching to Automate EDC and PPCP Property Estimation by Functional Group Contributions,” presented at the 2002 Endocrine Disruptors & Water Industry Symposium, Cincinnati, Ohio, April 18-20, 2002.

Patgaonkar, P., P. Chatkun Na Ayuttaya, T.N. Rogers, H. Chen, D.R. Shonnard, B.R.

O’Donnell, and B.A. Barna, “Optimizing Chemical Process Performance with a Reduced Set of Tuning Variables,” 2000 Annual Meeting of the American Institute of Chemical Engineers, Los Angeles, CA, November 12 - 17, 2000.

Pletka, J. and J. Drelich, "Recovery of Expanded Polystyrene Waste Generated by Lost Foam

Casting Technology," 130th SME Annual Meeting, Denver CO, Feb 26-28, 2001a. Pletka, J. and J. Drelich, "Recovery of Expanded Polystyrene Waste Generated by Lost

Technology in the Automotive Industry," 2001 SAE World Congress, Society of Automotive Engineers, Warrendale, PA, March 5-8, 2001b.

Sever, R.R. “Synthesis of Redox Metal-Substituted Zeolites,” UW Chemical Engineering

Research Topic Poster Session, March - April, 1999. Sever, R.R. “Partial Oxidation on Ti Catalysts: Computation and Experiment,” UW Chemical

Engineering Research Topic Poster Session, March - April, 2001. Sever R.R. and T.W. Root, “Electronic Effects of Solvent Coordination on the Reactivity of

Titanium Hydroperoxy Complexes: A Computational Study,” AIChE National Symposium, November 5, 2001a.

Sever R.R. and T.W. Root, “Silylation and Hydrophobicity of MCM-41 Mesoporous Catalysts,”

AIChE National Symposium, November 6, 2001b. Shonnard, D.R. and D.S. Hiew, “Environmental Assessment and Optimization of Chemical

Process Designs,” Presentation Record for the 1999 Annual Meeting of the American Institute of Chemical Engineers, Session 201h, Dallas, TX, October 31 – November 5, 1999.

Shonnard, D.R., H. Chen, and D.S. Hiew, “An Environmental Assessment Framework for

Chemical Process Designs,” United Engineering Foundation Conference, “Clean Products and Processes II”, Lake Arrowhead, CA, November 14-19, 1999.

Shonnard, D.R. and S.P. Beaudoin, “P2Workshop: An Internet-Based Workshop for Pollution

Prevention Curriculum Development,” United Engineering Foundation Conference,“ Clean Products and Processes II”, Lake Arrowhead, CA, November 14-19, 1999.


Shonnard, D.R., S. Austin, N. Nguyen, and D.T. Allen, "An Overview of Curriculum Development for a Green Engineering Textbook," presented at 6th World Congress of Chemical Engineering, Melbourne, Australia, September 23 - 27, 2001e.

Shonnard, D.R. and Chen, H., “Uncertainty Analysis for Toxicity Assessment of Chemical

Process Designs,” presented 6th World Congress of Chemical Engineering, Melbourne, Australia, September 23 - 27, 2001b.

Sonthi R., F. Zhao, Y. Lu, and R. Gadh, “Application of Feature Extraction to Design Analysis

and Finite Element Mesh Generation,” The 25th annual NSF Design and Manufacturing Grantees' Conference, Long Beach, CA, January 5-8, 1999.

Srinivasan, H., C.C. Chu, R. Figueroa, and R. Gadh “Virtual Human in a CAD Environment,”

UTECA: Conference of UTECA, Cromwell, CT, April 19-22, 1999. Zhang, Q., J.C. Crittenden, J.R. Mihelcic, and D.W. Hand, “Environmental Indices for Green

Chemical Production and Use," AIChE Annual Spring Meeting, Houston, TX, April 22-26, 2001b.

Zhao, Y. and D.R. Shonnard, “Incorporating Environmental Impacts into Optimal Heat Exchange

Network Design,” 2000 Annual Meeting of the American Institute of Chemical Engineers, Session 233, poster b, Los Angeles, CA, November 12 - 17, 2000.

TECHNOLOGY TRANSFER MEETINGS AND PRESENTATIONS: Bulloch, J. L. “The Pollution Prevention Assessment Framework (P2 Framework): Tech Transfer

from EPA to Industry,” National Pollution Prevention Roundtable, Washington, DC, April, 1999.

Cortright, R.D., Numerous meetings with Cargill.

Documents

National Center for Clean Industrial and Treatment Technologiescpas.mtu.edu/cencitt/CenCITT_1999_2001report.pdf · · 2003-12-17The National Center for Clean Industrial and Treatment