Multi-scale Modeling and design of chemical Reactions and ... · Agenda 13h45 P1 “Biomass to Olefins: Steam Cracking of Renewable Feedstocks ” by Steven Pyl 14h05 P2-P3 “the

Multi-scale Modeling and design of

chemical Reactions and Reactors

http://www.lct.ugent.be

Guy B. Marin

LaboratoryLaboratoryLaboratoryLaboratory forforforfor

Chemical Chemical Chemical Chemical TechnologyTechnologyTechnologyTechnology

1

M2dcR2 Methusalem Programme: Advisory Board Meeting, June 19 2012

Agenda

8h15 Welcome/ Coffee

8h30 Excused/Introduction

8h40 Minutes meeting 17/06/2011 ( sent on 07/07/2011)

8h50 Status of the M2dcR2 programme at midterm (GBM)

9h50 P1-P3 Single-Event MicroKinetics (SEMK) in complex reaction mixtures, Catalyst design based on catalyst descriptors & Adsorption by nanoporous materials (JT)

10h35 coffee break

11h00 P5 Reactor design from first principles (GH)

11h45 Introduction to posters (1 minute each)

12h00 Lunch/Posters


Agenda

13h45P1 “Biomass to Olefins: Steam Cracking of Renewable Feedstocks ” by Steven Pyl

14h05 P2-P3 “the catalytic performance of Vanadium based Metal Organic Frameworks in the oxidation of cyclohexene ” by Karen Leus

14h25 coffee break

14h40P5 “Multi-scale modeling and reaction path analysis of benzene hydrogenation on Pd(111) “ by Gonzalo Canduela

15h00P6 “Application of microreactor technology for the modification of renewable resources “ by Ana Cukalovic

15h20 next meeting: date /format

15h30 feedback/ concluding remarks

16h15 end of meeting


Advisory board

• Jaap Schouten (TUEindhoven; NL)

• William H. Green (MIT; USA)

• Rodney Fox (Iowa State; USA)

• Philippe Sautet (ENS-Lyon, F)

• Egbert Lox (Umicore; B)

• Bert Weckhuysen (U Utrecht, NL)

• Christopher Barner-Kowollik (KIT; G)


Organizational aspects

•Management committee

•Advisory board (internationally recognised authorities)

•Scientific director: leader of the research group• responsible for expenditures, research policy and daily

management of the research group

• president: leader of the research group

• members: at least faculty of the research group

• manages the research

• defines the research policy

• installs an advisory board

• supports in mapping out long term research policy

• supports in defining research priorities


M2dcR2: management committee (MC)

Three faculties of Ghent University are represented in management committee

•Engineering: Laboratory for Chemical Technology (LCT)

•Bioscience engineering: Synthesis and Bioresources Chemistry (SynBioC)

•Sciences: Centre for Ordered Materials, Organometalics and Ca talysis (COMOC)

•Prof. P. Van der Voort: catalyst synthesis and design

•Prof. C. Stevens : microreactors and renewable feedstocks

•Prof. G. Heynderickx: reactor hydrodynamics

•Prof. J.Thybaut : catalytic reaction kinetics and reactors

•Prof. M.-F. Reyniers : ab initio radical and catalytic chemistry

•Prof. K.Van Geem : thermal reaction kinetics and reactors


Methusalem programme: general

Objective

“to provide stable and substantial funding to the leader of a research group with a proven track record of excellence that can independently and flexibly be used to acquire and/or strengthen a leading position of the group at an international level”


Methusalem programme: evaluation criteria

•Quality of work

•Human resources management

•Research plan for next 7 years

• performed work outstanding at an international level?

• post-doctoral researchers are stimulated to set-up independent research?

• research plan and funding applied for is adequate?


Agenda







10h35 coffee break



12h00 Lunch/Posters

Multi-scale Modeling and design of

chemical Reactions and Reactors

http://www.lct.ugent.be

Guy B. Marin

LaboratoryLaboratoryLaboratoryLaboratory forforforfor

Chemical Chemical Chemical Chemical TechnologyTechnologyTechnologyTechnology

10


AimM2dcR2: world top centre at UGent

“establishment of unique platform for

fully integrated and knowledge based

design of products and processes”


Methusalem proposal presentation, 11 September 2008

M2dcR2: multi-scale modeling and design

from atom (nm) to full process (m)


M2dcR2: strategy

modeling of complex kinetics

combined with

complex transport phenomena

based on:

• first principles

• experimental validation

•Design of sustainable products and processes guided by:

•Renewable feeds

• transportation fuels and energy carriers

• chemicals

• functional materials (catalysts, nanostructured polymers)


chemistry

transportprocess

product

Modeling and design of reactions and reactors

M2dcR2

reactor modeling and

design

mixingdiffusion

momentum transport

structured microreactorsrotary bed

reactionmodeling and

design

reactionnetwork

generationreaction rules

kinetics

catalysisadsorption

catalyst descriptors

controlledpolymerization


M2dcR2: application domains

M2dcR2

biomass to liquids

renewablesto

chemicals

environ-mental

functionalmaterials

catalysts polymers


Laboratory for Chemical Technology ( LCT)

Guy B. MarinGeraldine Heynderickx

Joris ThybautKevin Van Geem

Marie-Françoise Reyniers


LCT: people

•Part-time professors: 2

•Visiting/senior scientists: 4

•Post-docs: 8

•PhD students: 28

•Technical staff: 8

•Administrative staff: 2


Subprogrammes

subprogramme MC member

P1Single event microkinetics (SEMK) in complex reaction mixtures

J. ThybautM.-F. ReyniersK.Van Geem

P2Catalyst design based on catalystdescriptors

J. ThybautM.-F. ReyniersP. Van der Voort

P3 Adsorption by nanoporous materialsJ. ThybautM.-F. Reyniers

P4Polymer design accounting for diffusion and mixing

G. Heynderickx, M.-F.Reyniers, P. Van der Voort

P5 Reactor design from first principlesG. HeynderickxC. Stevens

P6 From fossil to renewable feedstocksC. Stevens, J. Thybaut,M.-F. Reyniers, K. Van Geem


M2dcR2: subprogrammes

• Catalyst design based on catalyst descriptors (P2)

• Single-Event Microkinetics (SEMK) in complex reactionmixtures (P1)

• Adsorption by nanoporous materials (P3)

• Polymer design accounting for mixing and diffusion (P4)

• Reactor design from first principles (P5)

• From fossil to renewable feedstocks (P6)


funded PhD’s


PhD research topic advisors

Steven PylLight olefins from fossil and renewable resources by thermal routes (P1; P6)

GBM; MFR

K. AlexopoulosTotal oxidation of propane by anorganic oxides ( P2-P3)

GBM; MFR

Karen Leus V containing MOF’s for selective oxidations (P2-P3) PVDV; GBM

Carolina Toloza

Kinetic modeling of controlled radical polymerization (CRP) (P4)

GBM; MFR

Ana Cukalovic

Use of structured microreactors for, in decreasing order of priority: coupling of amino acids, addition of cyanide to ketones or aldehydes, amino substituted isosorbide derivatives (ionic liquids), derivatization of hydroxymethylfurfural (P5)

CS; GH

Jelena Kovacevic

Process intensification by high-g reactor technologyfor gas-solid reactions ( P5)

GBM; GH

funded PhD’s

21M2dcR2 Methusalem Programme: Advisory Board Meeting, June 19 2012

PhD research topic advisors

Marco DjokicModel steam cracking of gas oils, waxes and vacuum gas oils (P1)

GBM;KVG

Jeroen Lauwaert

Model based design of bifunctional acid/base catalysts for aldol condensations ( P2-P3,P6)

(JT,PVDV,GBM)

Gaoping XueAssessment of new FCC technology (MIP) using single-event microkinetics (P1)

GBM;JT

GonzaloCanduela

Multi-scale modeling of benzene hydrogenation on Pd-based bimetallic catalyst ( P2-P3)

GBM; MFR

Mike NguyenAb initio Study of the Zeolite-Catalyzed Conversion of Oxygenates (P2-P3, P6)

GBM;MFR

Funded Postdoctoral Scientists


PostdoctoralScientists

Research Topic Subprogram

Robert Ashcraft Computational research on rotating powder flow P5

Maria PantzaliComputational and Experimental research on powder flow

P5

Tatyana GlaznevaStudy of the methane dry reforming mechanism by spectroscopic and transient kinetic experiments

P2-P3

Hans-Heinrich Carstensen

Ab initio calculation of rate coefficients of gas phase reactions

P1

Senior Scientists


Senior Scientists

Research Topic Subprogram

Hilde PoelmanPhysical Characterization Techniques, in particular XAS

P2-P3, P6

Denis ConstalesMathematical methods for reaction and reactor engineering

P1-P5

Researchers


0

100.000

200.000

300.000

400.000

500.000

600.000

700.000

800.000

1 2 3 4 5 6 7

budget personeel/jaar

besteed + engagement totaal voorzien

2009 2010 2011 2012 2013 2014 2015

M2dcR2 EquipmentEquipment k€

Analysis FTIR 52

GPC 55

Trace GC Ultra 30

GCxGC-FID 75

Flash EA CHNS analyser 65

GC 78

Kinetics TAP 350

Pilot 26

High throughput 680

Computing PC’s 84

Other MadpII 175

Other 98

Total1768


P1: Microkinetics (SEMK)• Gas phase reactions

– Ab initio simulation of ethane steam cracker– Heteroatoms: O,S,Si– Stereochemistry

• Catalytic reactions– Ab initio calculations on zeolites– Reaction network generation on metals– Coke deposition– Oxidation of hydrocarbons

• Feedstock reconstruction– Principal Component Analysis– Shannon Entropy Maximization– Constrained Homologous Series


P2: Model based catalyst design

catalyst library activity library

optimized descriptors

newconcept

industrialapplication

performance testing

design

synthesis

kinetic and catalystdescriptors

modelling

1

2

3

4


P2: Catalyst design • Acid catalysis

– “extreme” shape selectivity in zeolites– patent assigned to Nippon Oil

• Catalyst descriptors– Fischer-Tropsch– Oxidative Coupling of Methane

• Catalyst synthesis– Zeolites, Metallo-Organic Frameworks ( MOF’s)– Periodic Mesoporous Organosilica (PMO’s)– Anorganic oxides: identification of active sites


Control of pore diameter and functionality

Periodic Mesoporous Organosilicates (PMO)


Ways to make acid catalysts30M2dcR2 Methusalem Programme: Advisory Board Meeting, June 19 2012

TAP Summary� Sequence of reactions for

toluene total oxidation :

• Toluene adsorbs parallel to the surface of the catalyst

• Simultaneous abstraction of H atoms to form H 2O

• Abstraction of C from the methyl group to form CO 2

• Destruction of the aromatic ring to form CO 2

� Toluene total oxidation is very sensitive to the degree of reduction of the catalyst.

� Importance of weakly bound oxygen forms present in fully oxidized catalyst

Unmesh Menon et al. , J. Catal., 283 (2011) 1-9


O K

Al K

Cu K

Ce L

TEM of CuCeAl2 morphologies:

� Ceria nanocrystals (~6 nm) agglomerated into ~100 nm

• Ring pattern in SAED

• Fit with CeO 2 lattice

� CuO monocrystals~100nm

• Spot pattern in SAED

EDX

15% of total Cu present in CeO2 agglomerates

Cu:Ce ≈ 1:2


Catalyst picture

CuxCe1-xO2-x solid solution:

activity, reducibility?

CuO-CeO2/Al 2O3

5 nm

CuxCe1-xO2-x

Al2O3


Solid solution

Cu2+/Cu0+ Ce4+/Ce3+

CO2 + H2O

O2

O2-

2e-

Ce1-xCuxO2-x

CO2 / H2O

Tol + Cu 2+ →→→→ Cu0 + CO2 + H2O

2Ce4+ + Cu0 →→→→ 2Ce3+ + Cu2+

2Ce3+ + O2 →→→→ 2Ce4+

and/or

Ce3+ + H2O/CO2 →→→→ Ce4+ + H2/CO

Standard electrode potentials:

Cu2++ 2e- → Cu0 E0=0.34VCu2++ e- → Cu1+ E0=0.15VCe4+ + e- → Ce3+ E0=1.44 V

Ce4+ + 0.5Cu0 → Ce3+ + 0.5Cu2+

E=Ered-Eox=1.61V


P2: Catalyst characterization

• Operando Quick-X ray AbsorptionSpectroscopy (XAS)

• Temporal Analysis of Products (TAP)– Filtering out of diffusion phenomena– Identifiablity of reaction networks– thermodynamic time invariances for dual

kinetic experiments


Progress P2: Catalyst characterization

36


P3: Adsorption on zeolites

• Hydrocarbon adsorption enthalpies andentropies at T > 0K

• Effect of molecular size and of zeolite• Idem for alcohols• Ab initio technique: efficient normal mode

analysis of zeolites


P3: PMOs as adsorbents

Solid acid catalysisMercury(II) ion adsorption

Si

Si

O

O

O

O

O

O

H

SH

H

SH

Els De Canck, Linsey Lapeire, Jeriffa De Clerq, Francis Verpoort and Pascal Van Der Voort, "A new

Ultra Stable Mesoporous Adsorbent for the Removal of Mercury", Langmuir, 2010, 26(12), 10076-10083,

38

Yue Gao, Els De Canck, Willy Baeyens, Martine Leermakers, Pascal Van Der Voort, “Synthesized

mercaptopropyl nanoporous resins in DGT probes for determining dissolved mercury concentrations”,

Talanta, 2011, 87, 262 – 267.


Progress P4: Polymer design

• Free radical polymerization Microkinetics– Defects in PolyVinylChloride (PVC)– Stereoregularity of conjugated polymers

• Controlled radical polymerization– Atom Transfer Radical Polymerization (ATRP)

• microkinetics accounting for diffusion• MethylMethAcrylate (MMA), isoBornylAcrylate (iBoA), N-

isoPropyl vinylamide (NiPAAM) and styrene• Initiators for Continuous Activation Regeneration (ICAR):

model based optimization– Nitroxide mediated polymerization (NMP)

• Design of optimal procedures for styrene• Mini-emulsion


ICAR ATRP

40


Challenge :controlled process using ppm level of Cu catalyst

Tpol = 353 K[M]0:[RiniX]0= 50 and 200[A]0 = 0 mol L-1

[I2]0 = 0.02 [RiniX]0[D]0:[RiniX]0 = 0.002

emulsifier

styrene droplet (nm)

NMP initiator RiniX

Phenylethyl-SG1

NMP miniemulsion


Tpol =396 K[M]0:[RiniX]0= 300

Progress P5: Reactor design

• Gas-solid vortex reactor– range of conditions for stable flow – cold flow set-up– fast pyrolysis of lignocellulosic biomass (in

silico)• Industrial reactor scale

– steam cracking– slurry reactor for Fischer-Tropsch synthesis– riser reactor for Fluid Catalytic Cracking

• Transported Probability Density Functions (pdf’s)• Reactive Mixing Index (REMI)


Gas/Solid Fluidization Reactors

gravitational technologies centrifugal technologies

ConventionalFluidized Bed 1

Riser/Circulating Fluidized Bed 2

Conventional Rotating Fluidized Bed 3

Gas/Solid Vortex Reactor

1. van Hoef et al., Ann. Rev. Fluid Mech. 40 (2008) 47-702. http://www.fluidcodes.co.uk/fbed.html3. adapted from Watano et al., Powder Tech.131 (2003) 250-255


Gas/Solid Vortex Reactor (GSVR)

GSVR Characteristics:• Gas injection induces powder

rotation • Centrifugal forces balance drag

forces

� Dense bed � High radial slip velocity

gas stream line solid velocity


Experimental GSVR Set-upM2dcR2 Methusalem Programme: Advisory Board Meeting, June 19 2012

Example 1: video while feeding solid


CFD calculated solid volume fraction

2D (with gravity), 0.74 kg/s air, 3250 g bed


Example 2: small particles

70 micron FCC particles (5000 FPS)


CFD calculated solid volume fraction 3D, 0.74 kg/s air, 3250 g bed (iso-surfaces = 0.40 and 0.01 solids volume fraction)


GS-VR: reactive flow

Methusalem M2dcR2, Advisory Board Meeting, June 19 2012

Xue, Heindel, and Fox, Chem. Eng. Sci. 66 (2011) 2440: kinetics

0.6 m3/s gas flow rate, 0.035 kg/s biomass Total solids volume fraction

GS-VR: reactive flow

Methusalem M2dcR2, Advisory Board Meeting, June 19 2012

Xue, Heindel, and Fox, Chem. Eng. Sci. 66 (2011) 2440: kinetics

0.6 m3/s gas flow rate, 0.035 kg/s biomassChar volume fraction

P6: Renewable feedstocks

• thermochemical conversion microkinetics– Alcohols, terpenes, vegetable oil methyl

esters– Mixtures containing talloil, fractions derived

from waste fats and greases

• Catalytic conversion of alcohols– Ab initio thermodynamic adsorption data– Ab initio kinetic data for methanol to olefins

(MTO)


Summary: M2dcR2 at midterm

• Reactions:– Thermochemical conversion of both fossil and

renewable feeds– Heterogeneously catalyzed reactions– Radicalar polymerizations

• Reactors: – Polymerization– Gas-solid reactions


Platform is established for Multiscale Modeling and design of chemical

Laboratory for Chemical Technology, Ghent University

http://www.lct.UGent.be

Methusalem, Ghent, 11 September 2008

Renewables to chemicals

Functional Polymers

Environmental

M2dcR2

Biomass to liquids

M2dcR2 ⇒ Application DomainsM2dcR2 Methusalem Programme: Advisory Board Meeting, June 19 2012

M2dcR2: future research axes

• Reactor design for process intensification – GS-Vortex reactor: hot (reactive) flow unit– LS-Vortex reactor: cold flow unit

• Design of functional polymers – Controlled Radical Polymerization for complex

copolymer architectures– Heterogeneous polymerization

• Production of bio-based platform chemicals and liquid fuels– Pyrolysis– Bioethanol oligomerization


Cleantech for sustainable chemical

production


Cleantech

Objectives: general

processes, products

and services enabling to

optimize the use of our

resources and minimizing

its environmental

impact


CleanChem expertises

Transition from fossil to renewable resources

biomassconversion

chemicalwaste stream

treatment

optimizationand

innovation

sustainabilityassessment

scale-up

chemicalsand biofuels

methanevalorization

syngasvalorization

catalysis and green

chemistry

(micro)-reactors

processsimulation

high-throughput

methodology

in silicoreactiondesign

predictivesimulations

pilot plants

in silicoreactor design

processmonitoring

water treatment

gas treatment

CO2

valorization

measurementmethods

eco-efficiencyassessment

sustainabilitymetrics

processintensification


polymerreaction

engineering

CleanChem scope in UGent

fossil resources

CleanChem

chemicaltechnology

white biotechnology

(functional) polymers

polymerizationtechnology

chemicaltechnology

specialtychemicals

(base) chemicals

Ghent Bio-energy Valley

Chemtech

renewables energy carriers


CleanChem organogram

steering committee

CleanChem

Guy Marin

Wolter Prins

biomass conversion

IOF mandatory

Geraldine Heynderickx

Joris Thybaut

catalytic reaction

engineering

Kevin Van Geem

reactor engineering/

hydrodynamics

Jo Dewulf

clean tech and sustainability assessment

Ingmar Nopens

waste treatment: modeling

coordinator

chemical reactor and reaction engineering

valorization management

thermochemical processes / pilot /feedstock analysis

Jeriffa De Clercq

scale-up catalystsynthesis/

water treatment

Marie-FrançoiseReyniers

ab-initio reactionkinetics and polymerreaction engineering

Chris Stevens

green chemistry/ renewables/

microreactors

Vladimir Galvita

catalytic reactionkinetics: experimental

techniques

Stijn Van Hulle

water treatmentand environmental

engineering

Eveline Volcke

biosystemscontrol

Pascal Van Der Voort

orderedmesoporous

catalysts

Isabel Van Driessche

sol gel catalystsynthesis

FIRW

FBW

WE

Associatie


LCT: major projects


start endbudget

/k€

M2dcR2 Principal

Investigator(s)

Oxidative Coupling of Methane followed by Oligomerization

to Liquids ( OCMOL; coordinator; EC-FP7)2009 2014 830 Marin/Thybaut

Innovative Catalytic Technologies & Materials for Next Gas

to Liquid Processes ( NEXT-GTL; EC-FP7)2009 2013 280 Thybaut

Multiscale Modeling of Chemical and Biochemical Systems (

MULTIMOD; EC-FP7)2009 2013 310 Marin/Thybaut

Fouling in the convection section tubes of a steam cracker

(FWO)2009 2012 200 Heynderickx

Coking Sensitivity II ( company) 2009 2013 250 Reyniers/Marin

Steam Cracking ( company) 2010 2014 240 Marin/Van Geem

Meerschalige studie van reactieve gasinjectie in

pyrometallurgische processen ( FWO)2010 2013 150 Reyniers

Multiscale modeling of aromatics hydrogenation ( research

institute)2010 2013 150 Reyniers/Marin

Kinetic Modelling of Fischer-Tropsch Synthesis 2010 2015 410 Marin/Thybaut

Major “spin-off” projects M2dcR2 Methusalem Programme: Advisory Board Meeting, June 19 2012

start end budget /k€

M2dcR2 PrincipalInvestigator(s)

Atomic Layer Deposition (ALD): a new tool for model based tailoring of acid catalytic activity

2011 2014 150Marin/Reyniers/Thybaut

In situ XAS study of ALD of bimetallic materials 2011 2014 150Detavernier/Marin/Poelman

Functional Supramolecular Systems (IUAP VII;BELSPO) 2012 2017 500 LCT

Multiscale Analysis and Design for Process Intensification and Innovation (MadPII; EC-FP7)

2012 2017 2,500 Marin

Model-based Optimization & Control for Process-Intensification and Biopharmaceutical Systems (OPTICO)

2012 2015 290 Marin/Reyniers

Production of Clean Fuels and Chemicals by fast Pyrolysis of Lignocellulosic Biomass (BIO-OIL ;BOF-UGent)

2012 2016 200 Van Geem

Intrinsic Catalytic Kinetics Anamyzed and Reconciled with Industrial Conditions (ICKARUS; EC-FP7-PEOPLE)

2012 2014 170 Marin/Redekov

Ontwikkeling van multi-stap synthesesequenties voor functionele polymeermaterialen door combinatie van één-potprocedures en model gestuurd ontwerp (DOMINO-CLICK; FWO)

2012 2015 260 Du Prez/Reyniers

Koolstof-adsorbentia- Rationeel ontwerp van mesoporeuzekoolstof-adsorbentia voor de verwijdering van organische polluenten uit water ( OF-Associatie) UGent)

2012 2016 170Thybaut/ Van Der Voort/ Poelman

Major “spin-off” projects M2dcR2 Methusalem Programme: Advisory Board Meeting, June 19 2012

start end budget /k€

M2dcR2 PrincipalInvestigator(s)

Development of highly selective and stable adsorbents forremoval and recycling of rare earths (Associatie-UGent) 2012 2016 190

Van Der Voort /Thybaut/ Declercq/ Verberckmoes/VanDeun

Agenda






9h50 P1-P3 Single-Event MicroKinetics (SEMK) in complex r eaction mixtures, Catalyst design based on catalyst descriptors & Ads orption by nanoporousmaterials (JT)

10h35 coffee break



12h00 Lunch/Posters

Agenda







10h35 coffee break



12h00 Lunch/Posters

Agenda

13h45P1 “Biomass to Olefins: Steam Cracking of Renewable Feedstocks ” by Steven Pyl

14h05 P2-P3 “the catalytic performance of Vanadium based Metal Organic Frameworks in the oxidation of cyclohexene ” by Karen Leus

14h25 coffee break

14h40P5 “Multi-scale modeling and reaction path analysis of benzene hydrogenation on Pd(111) “ by Gonzalo Canduela

15h00P6 “Application of microreactor technology for the modification of renewable resources “ by Ana Cukalovic

15h20 next meeting: date /format

15h30 feedback/ concluding remarks

16h15 end of meeting


General discussion

•research priorities

•equipment

•strengths?

•weaknesses?

•opportunities?

•threats?


Next advisory board meeting

•date

•reporting/minutes of meeting

•format


Concluding feedback


Defended Ph D theses in 2012

� The Thermochemistry and Decomposition Mechanism of Organosulfur andOrganophosphorus CompoundsAäron VandeputteAdvisors: Marin, G.B.; Reyniers, M.-F.January 2012

� Hydrogenation of Aromatics: Single-Event Microkinetic (SEMK) Methodology andScale-UpTapan BeraAdvisors: Marin, G.B.; Thybaut, J.W.March 2012


Defended Ph D theses in 2011 �Modeling of Reaction, Attrition and Breakage in Gas-Solid Multiphase Flow SystemsUsing the Quadrature Method ApproachAbhishek DuttaAdvisors: Constales, D.;Heynderickx, G.J.January 2011

�Mathematical determination of reaction networks from transient kinetic experimentsRaf RoelantAdvisors: Constales, D.; Marin, G.B.January 2011

�The total oxidation of propane over metal oxide catalysts: transient kinetics andmonolith reactorsVeerle BalcaenAdvisors: Marin, G.B.February 2011

�Single-Event Microkinetics of Hydrocarbon Cracking on Zeotype Catalysts: Effect ofAcidity and Shape SelectivityRhona Van BormAdvisors: Marin, G.B.; Reyniers, M.-F.February 2011



�Ab Initio Study of the Adsorption of Hydrocarbons in Zeolites: Influence of MolecularStructure and Framework TopologyBart De MoorAdvisors: Marin, G.B.; Reyniers, M.-F.February 2011



�Modeling of gas-solid reactive flow using a hybrid finite volume and probabilitydensity function methodSuryanarayana Prasad VegendlaAdvisors: G.J. Heynderickx and G.B. MarinJanuary, 2010

�Kinetic Modeling of Atom Transfer Radical Polymerization of (Meth)acrylatesDagmar R. D’hoogeAdvisors: G. B. Marin and M.-F. Reyniers May, 2010


Joint publications2009

Probability Density Function simulation of Turbulent Reactive Gas-Solid Flow in a Riser, S.N.P. Vegendla, G.J. Heynderickx, G.B. MarinChemical Engineering and Technology, 32, 3, 492–500, 2009, SCI-IF(2008): 0.923

Modeling the evaporation of a hydrocarbon feedstock in the convection section of a steam cracker, S.C.K. De Schepper, G.J. Heynderickx, G.B. MarinComputers and Chemical Engineering, 33, 122-132, 2009, SCI-IF (2008): 1.755

Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined abinitio – statistical thermodynamics study, B.A. De Moor, M.-F. Reyniers, G.B. MarinPhysical Chemistry Chemical Physics, 11, 2939-2958, 2009, SCI-IF (2008): 4.064

Importance of radical transfer in precipitation polymerization: the case of vinyl chloride suspension polymerization, J. Wieme, D.R. D’hooge, M.-F. Reyniers, G.B. MarinMacromolecular Reaction Engineering , 3(1), 16-35, 2009., SCI-IF (2008): 1.041

Methodology for kinetic modeling of atom transfer radical polymerizationD.R. D’hooge, M.-F. Reyniers, G.B. MarinMacromolecular Reaction Engineering, 3 (4),185-209, 2009, SCI-IF (2008): 1.041



Simulation of a slurry-bubble column reactor for Fischer-Tropsch synthesis using single-event microkinetics, G. Lozano-Blanco, J.W. Thybaut, K. Surla, P. Galtier, G.B. Marin, AIChE Journal, 55 (8), 2159-2170, 2009, SCI-IF (2008): 1.883

Microkinetic modelling of structural properties of poly(vinyl chloride)J. Wieme, M.-F. Reyniers, G.B. MarinMacromolecules, 42 (20), 7797-7810, 2009, SCI-IF (2008): 4.407

Synergy between shape selective and non shape selective bifunctional zeolitesmodeled via the Single-Event MicroKinetic (SEMK) methodologyI.R. Choudhury, J.W. Thybaut, P. Balasubramanian, J.F.M. Denayer, J.A. Martens, G.B. Marin, Chemical Engineering Science, 65, 174-178, 2009, SCI-IF (2008): 1.884

Coke formation in the Transfer Line Exchanger (TLE) during steam cracking of hydrocarbons, K.M. Van Geem, I. Dhuyvetter, S. Prokopiev, M.-F. Reyniers, D. Viennet, G.B. Marin, Industrial and Engineering Chemistry Research, 48 (23) 10343-10358, 2009, SCI-IF (2007): 1.895



Rotating Fluidized Bed with a Static Geometry: Guidelines for design and operating conditions, A. Dutta, R.P. Ekatpure, G.J. Heynderickx, A. de Broqueville, G.B. MarinChemical Engineering Science, 65, 1678–1693, 2010, SCI-IF (2009): 2.136

Hydrogen radical addition to unsaturated hydrocarbons and reverse beta-scission modeling of activation energies and pre-exponential factors, M.K. Sabbe, M.-F. Reyniers, M. Waroquier, G.B. MarinChemPhysChem, 11, 1, 195-210, 2010, SCI-IF (2009): 3.453

Catalytic cracking of 2,2,4-trimethylpentane on FAU, MFI, and bimodal porous materials: influence of acid properties and pore topology, R. Van Borm, A. Aerts, M.-F. Reyniers, J.A. Martens, G.B. Marin, Industrial & Engineering Chemistry Research, 49, 15, 6815-6823, 2010, SCI-IF (2009): 1.758

Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions , M.K. Sabbe, A.G. Vandeputte, M.-F. Reyniers, M. Waroquier, G.B. MarinPhysical Chemistry Chemical Physics, 12, 6, 1278-1298, 2010, SCI-IF (2009): 4.116



A Microkinetic Vision on High-Throughput Catalyst Formulation and Optimization: Development of an Appropriate Software Tool, K. Metaxas, J.W. Thybaut, G. Morra, D. Farrusseng, C. Mirodatos, G.B. MarinTopics in Catalysis, 53, 64-76, 2010, SCI-IF (2009): 2.379

Initiator efficiency modeling for vinyl chloride suspension polymerizationJ. Wieme, M.-F. Reyniers, G.B. MarinChemical Engineering Journal, 154, 203-210, 2010, SCI-IF (2009): 2.816

Steady-state simulation of Fluid Catalytic Cracking riser reactors using a decoupled solution method with feedback of the cracking reactions on the flowE. Baudrez, G.J. Heynderickx, G.B. Marin, Chemical Engineering Research and Design, 88, 290-303, 2010, SCI-IF (2009): 1.223

Simulation of an industrial riser for catalytic cracking in the presence of coking using Single-Event MicroKineticsR. Quintana-Solorzano, J.W. Thybaut, P. Galtier, G.B. MarinCatalysis Today, 150, 319-331, 2010, SCI-IF (2009): 3.526


Joint publications

78

2010

Catalytic cracking of methylcyclohexane on FAU, MFI, and bimodal porous materials: influence of acid properties and pore topologyR. Van Borm, M.-F. Reyniers, J.A. Martens, G.B. MarinIndustrial & Engineering Chemistry Research, 49, 21, 10486-10495, 2010, SCI-IF (2009): 1.758

Modeling the coke formation in the convection section tubes of a steam crackerS.C.K. De Schepper, G.J. Heynderickx, G.B. MarinIndustrial & Engineering Chemistry Research, 49, 12, 5752–5764, 2010, SCI-IF (2009): 1.758

Micromixing effects on Series-Parallel and Autocatalytic Reactions in a Turbulent Single-Phase Gas FlowS.N.P. Vegendla, G.J. Heynderickx, G.B. MarinChemical Engineering Science, 65, 4621–4629, 2010, SCI-IF (2009): 2.136

Theoretical study of the adsorption of C1-C4 primary alcohols in H-ZSM-5C.M. Nguyen, M.-F. Reyniers, G.B. MarinPhysical Chemistry Chemical Physics, 12, 9481-9493, 2010, SCI-IF (2009): 4.116


Joint publications

79

2010

Atom Transfer Radical Polymerization of Isobornyl Acrylate: a Kinetic Modeling StudyD.R. D’hooge, M.-F. Reyniers, F.J. Stadler, B. Dervaux, C. Bailly, F.E. Du Prez, G.B. Marin, Macromolecules, 43, 8766-8781, 2010, SCI-IF (2009): 4.539

Theoretical study of the thermal decomposition of dimethyl disulfide, A.G. Vandeputte, M.-F. Reyniers, G.B. Marin, Journal of Physical Chemistry A, 114, 39, 10531–10549, 2010, SCI-IF (2009): 2.899

Molecular reconstruction of complex hydrocarbon mixtures: an application of principal component analysis, S.P. Pyl, K.M. Van Geem, M.-F. Reyniers, G.B. MarinAIChE Journal, 56, 12, 3174-3188, 2010, SCI-IF (2009): 1.955

Online analysis of complex hydrocarbon mixtures using comprehensive 2D gas chromatography, K.M. Van Geem, S.P. Pyl, M.-F. Reyniers, J. Vercammen, J. Beens, G.B. MarinJournal of Chromatography A, 1217, 43, 6623-6633, 2010, SCI-IF (2009): 4.101

Accurate High-Temperature Reaction Networks for Alternative Fuels: Butanol IsomersK.M. Van Geem, M.R. Harper, S.P. Pyl, G.B. Marin, W.H. GreenIndustrial & Engineering Chemistry Research, 49, 21, 10399-10420, 2010, SCI-IF (2009): 1.758



The remarkable catalytic activity of the Saturated Metal Organic Framework V-MIL-47 in the cyclohexene oxidation, K. Leus, I. Muylaert, M. Vandichel, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van Der Voort, Chemical Communications , 46, 5085-5087, 2010, SCI-IF (2009): 5.500


Joint publications

81

2011

Comprehensive Reaction Mechanism for n-Butanol Pyrolysis and Combustion, Harper, M.R.; Van Geem, K.M.; Pyl, S.P.; Marin, G.B.; Green, W.H., Combustion and Flame , 158, 1, 16-41, 2011, SCI-IF: 2.747 (2010)

First Principle-Based Simulation of Ethane Steam Cracking, Sabbe, M.K.; Van Geem, K.M.; Reyniers, M.-F.; Marin, G.B., AIChE Journal , 57, 2, 482-496, 2011, SCI-IF: 2.030 (2010)

Experimental Investigation of a Gas - Solid Rotating Bed Reactor with Static Geometry, Ekatpure, R.; Suryawanshi, V.U.; Heynderickx, G.J.; de Broqueville, A.; Marin, G.B., Chemical Engineering and Processing. Process Intens ification, 50, 1, 77-84, 2011, SCI-IF: 1.729 (2010)Reciprocal relations between kinetic curves, Yablonsky, G.S.; Gorban, A.N.; Constales, D.; Galvita, V.V.; Marin, G.B., EPL - Europhysics Letters , 93, 2, 20004, 2011, SCI-IF: 2.753 (2010)

Fock spaces, Landau operators and the time-harmonic Maxwell equations, Constales, D.; Faustino, N.; Krausshar, R.S., Journal of Physics A - Mathematical and Theoretical, 44, 135303 (31pp), 2011, SCI-IF: 1.641 (2010)


Joint publications

82

2011

Theoretical study of the adsorption of the butanol isomers in H-ZSM-5, Nguyen, C.M.; Reyniers, M.-F.; Marin, G.B., Journal of Physical Chemistry C , 115, 17, 8658-8669, 2011, SCI-IF: 4.520 (2010)

Catalyst Design Based On Microkinetic Models: Oxidative Coupling of Methane, Thybaut, J.W.; Sun, J.; Olivier, L.; Van Veen, A.; Mirodatos, C.; Marin, G.B., Catalysis Today , 159, 1, 29-36, 2011, SCI-IF: 2.993 (2010)

Kinetic study of the thermal rearrangement of cis- and trans-2-pinanol, Vandewiele, N.M.; Van Geem, K.M.; Reyniers, M.-F.; Marin, G.B., Journal of analytical and applied pyrolysis , 90, 2, 187-196, 2011, SCI-IF: 2.234 (2010)

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies, De Moor, B.A.; Ghysels, A.; Reyniers, M.-F.; Van Speybroeck, V.; Waroquier, M.; Marin, G.B., Journal of Chemical Theory and Computation , 7, 1090-1101, 2011, SCI-IF: 5.138 (2010)Adsorption of C2-C8 n-Alkanes in Zeolites, De Moor, B.A.; Reyniers, M.-F.; Gobin, O.; Lercher, J.A.; Marin, G.B., Journal of Physical Chemistry C , 115, 1204-1219, 2011, SCI-IF: 4.520 (2010)



Rapeseed oil methyl ester pyrolysis: On-line product analysis using comprehensive two dimensionalgas chromatography, Pyl, S.P.; Schietekat, C.M.; Van Geem, K.M.; Reyniers, M.-F.; Vercammen, J.; Beens,, J.; Marin, G.B., Journal of Chromatography A, 1218, 3217-3223, 2011, SCI-IF: 4.194 (2010)Accuracy and convergence rate of steady-state simulation of one-dimensional, reactive gas flow with molar expansion, Baudrez, E.; Heynderickx, G.J.; Marin, G.B., Computers and Chemical Engineering , 35, 1020-1037, 2011, SCI-IF: 2.072 (2010)

Kinetic Modeling as a Tool to Understand and Improve the Nitroxide Mediated Polymerization of Styrene, Bentein, L.; D’hooge, D.R.; Reyniers, M.-F.; Marin, G.B., Macromolecular Theory and Simulations , 20, 4, 238-265, 2011, SCI-IF: 1.440 (2010)

Comparison of Eulerian-Lagrangian and Eulerian-Eulerian method for dilute gas-solid flow with side inlet, Vegendla, S.N.P.; Heynderickx, G.J.; Marin, G.B., Computers and Chemical Engineering , 35, 1192-1199, 2011, SCI-IF: 2.072 (2010)



Catalytic and Molecular Separation Properties of Zeogrids and Zeotiles, Martens, J.A.; Thybaut, J.W.; Denayer, J.F.M.; Sree, S.P.; Aerts, A.; Reyniers, M.-F.;Van Speybroeck, V.; Waroquier, M.; Buekenhoudt, A.; Vankelecom, I.; Buijs, W.;Persoons, J.; Baron, G.V.; Bals, S.; Marin, G.B.; Jacobs, P.A.; Kirschhock, C.E.A., Catalysis Today , 168, 17-27, 2011, SCI-IF: 2.993 (2010)Modeling the Gas-phase thermochemistry of organosulfur compounds, Vandeputte, A.G.; Sabbe, M.K.; Reyniers, M.-F.; Marin, G.B., Chemistry, A European Journal , 17, 27, 7656-7673, 2011, SCI-IF: 5.476 (2010)

Experimental and Computational Study of T- and L-Outlet Effects in Dilute Riser Flow, Van engelandt, G.; De Wilde, J.; Heynderickx, G.J.; Marin, G.B., Chemical Engineering Science , 66, 5024-5044, 2011, SCI-IF: 2.379 (2010)

Hydrogenated amorphous silicon nanostructures: novel structure–reactivity relationships for cyclization and ring opening in the gas phase, Adamczyck, A.; Reyniers, M.-F.; Marin, G.B.; Broadbelt, L., Theoretical Chemistry Accounts , 128, 91-113, 2011, SCI-IF: 2.903 (2010)



Kinetic modeling of the total oxidation of propane over Cu- and Ce-based catalysts, Balcaen, V.; Poelman, H.; Poelman, D.; Marin, G.B., Journal of Catalysis , 283, 75-88, 2011, SCI-IF: 5.415 (2010)

Reaction network for the total oxidation of toluene over CuO-CeO2/Al2O3, Menon, U.; Galvita, V.V.; Marin, G.B., Journal of Catalysis , 283, 1, 1-9, 2011, SCI-IF: 5.415 (2010)

Modeling the Composition of Crude Oil Fractions using Constrained Homologous Series, Pyl, S.P.; Hou, Z.; Van Geem, K.M.; Reyniers, M.-F.; Marin, G.B.; Klein, M.T., Industrial and Engineering Chemistry Research , 50, 18, 10850-10858, 2011, SCI-IF: 2.071 (2010)Origin of the difference in branching in acrylate polymerization under controlled and free radical conditions: a computational study, Konkolewicz, D.; Sosnowski, K.; D’hooge, D.R.; Szymanski, R.; Reyniers, M.-F.; Marin, G.B.; Matyjaszewski, K., Macromolecules , 44, 8361–8373, 2011, SCI-IF: 4.539 (2009)



Physisorption and chemisorption of linear alkenes in zeolites: a combined QMPot(MP2//B3LYP:GULP) – statistical thermodynamics study, Nguyen, C.M.; De Moor, B.A.; Reyniers, M.-F.; Marin, G.B., Journal of Physical Chemistry C , 115, 48, 23831-23847, 2011, SCI-IF: 4.520 (2010)Single-Event MicroKinetics of Aromatics Hydrogenation on Pt/H-ZSM22, Bera, T.; Thybaut, J.W.; Marin, G.B., Industrial & Engineering Chemistry Research , 50, 23, 12933-12945, 2011, SCI-IF: 2.071 (2010)

Biomass to olefins: Cracking of renewable naphtha, Van Geem, K.M.; Pyl, S.P.; Schietekat, C.M.; Reyniers, M.-F.; Abhari, R.; Marin, G.B., Chemical Engineering Journal , 176, 177, 178-187, 2011, SCI-IF: 3.074 (2010)

Kinetic Monte Carlo modeling of the sulfinyl precursor route for poly(para-phenylenevinylene) synthesis, Van Steenberge, P.; Vandenbergh, J.; D’hooge, D.R.; Reyniers, M.-F.; Adriaensens, P.J.; Lutsen, L.; Vanderzande, D.J.M.; Marin, G.B., Macromolecules , 44, 22, 8716-8726, 2011, SCI-IF: 4.838 (2010)


Joint publications

87

2011

Extension of the single-event methodology to metal catalysis: Application to Fischer-Tropsch synthesis, Lozano-Blanco, G.; Surla, K.; Thybaut, J.W.; Marin, G.B., Oil & Gas Science and Technology-Revue de l'IFP , 66, 3, 423-435, 2011, SCI-IF: 1.059 (2010)

Hydrogen production from methane and carbon dioxide by catalyst-assisted chemical looping, Galvita, V.V.; Poelman, H.; Marin, G.B., Topics in Catalysis , 54, 907-913, 2011, SCI-IF: 2.359 (2010)

Thermodynamic time-invariances: theory of TAP pulse-response experiments, Constales, D.; Yablonsky, G.S.; Galvita, V.V.; Marin, G.B., Chemical Engineering Science , 66, 20, 4683-4689, 2011, SCI-IF: 2.379 (2010)

The Y-Procedure methodology for the interpretation of transient kinetic data: Analysis of irreversible adsorption, Redekop, E.; Yablonsky, G.S.; Constales, D.; Ramanchandran, P.A.; Pherigo, C.; Gleaves, J.T., Chemical Engineering Science , 66, 24, 6441-6452, 2011, SCI-IF: 2.379 (2010) Modeling of Toluene Acetylation with Acetic Anhydride on H-USY Zeolite, Dejaegere, E.A.; Thybaut, J.W.; Marin, G.B.; Baron, G.V.; Denayer, J.F.M., Industrial and Engineering Chemistry Research , 50, 21, 1822-1832, 2011, SCI-IF: 2.072 (2010)



Effective Production of the Biodiesel Additive STBE by a Continuous Flow Process, J.-C.M.R. Monbaliu, M. Winter, B. Chevalier, F. Schmidt, Y. Jiang, R. Hoogendoorn, M. Kousemaker, C.V. Stevens, Bioresource Technology , 102(19), 9304-9307, 2011, SCI-IF: 4.365 (2010)



Thermodynamic time invariances for dual kinetic experiments: nonlinear single reactions and more, Constales, D.; Yablonsky, G.S.; Marin, G.B., Chemical Engineering Science , 73, 20-29, 2012, SCI-IF: 2.379 (2010)

The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene, Leus, K.; Vandichel, M.; Liu, Y.-Y.; Muylaert, I.; Musschoot, J.; Pyl, S.P.; Vrielinck, H.; callens, F.; Marin, G.B.; Detavernier, C.; Wiper, P.V.; Khimyak, Y. Z.; Waroquier, M.; Van Speybroeck, V.; Van Der Voort, P., Journal of catalysis , 285, 196-207, 2012, SCI-IF: 5.415 (2010)Kinetic modeling of ICAR ATRP, D’hooge, D.R.; Konkolewicz, D.; Reyniers, M.-F.; Marin, G.B.; Matyjaszewski, K., Macromolecular Theory and Simulations , 21, 52-69, 2012, SCI-IF: 1.452 (2010)

Kinetic Modeling of Miniemulsion Nitroxide Mediated Polymerization of Styrene: Effect of Particle Diameter and Nitroxide Partitioning up to High Conversion, Bentein, L.; D’hooge, D.R.; Reyniers, M.-F.; Marin, G.B., Polymer , 53, 681-693, 2012, SCI-IF: 3.829 (2010)



Probability density function simulation of turbulent reactive gas-solid flow in a Fluid Catalytic Cracking (FCC) riser, Vegendla, S.N.P.; Heynderickx, G.J.; Marin, G.B., AIChE Journal , 58 (1), 268-284, 2012 SCI-IF: 2.030 (2010)

A Single-Event MicroKinetic Model for “Ethylbenzene Dealkylation / XyleneIsomerization” on Pt/H-ZSM-5 zeolite catalyst, Toch, K.; Thybaut, J.W.; Vandegehuchte, B.D.; Narasimhan, C.S.L.; Domokos, L.; Marin, G.B., Applied Catalysis A: General425, 130-144, 2012 SCI-IF: 3.384 (2010)Reaction path analysis of propane selective oxidation over V2O5 and V2O5/TiO2Alexopoulos, K.; Reyniers, M.-F.; Marin, G.B., Journal of Catalysis , 289, 127-139, 2012, SCI-IF: 5.415 (2010)

Atomic Layer Deposition of Titanium and Vanadium Oxide on Mesoporous Silica and Phenol/Formaldehyde Resins: the Effect of the Support in the Liquid Phase Epoxidationof Cyclohexene, l. Muylaert, J. Musschoot, K. Leus, J. Dendooven, C. Detavernier, P. Van Der Voort, European Journal of Inorganic Chemistry , 2, 251-260, 2012, SCI-IF: 2.910 (2010)


2012

Atomic Layer Deposition of Titanium and Vanadium Oxide on Mesoporous Silica and Phenol/Formaldehyde Resins: the Effect of the Support in the Liquid Phase Epoxidationof Cyclohexene, l. Muylaert, J. Musschoot, K. Leus, J. Dendooven, C. Detavernier, P. Van Der Voort, European Journal of Inorganic Chemistry , 2, 251-260, 2012, SCI-IF: 2.910 (2010)Synthesis, structural characterization and catalytic performance of a new vanadium based metal-organic framework; COMOC-3, Y.-Y. Liu, K. Leus, M. Grzywa, D. Weinberger, K. Strubbe, H. Vrielinck, R. Van Deun, D. Volkmer, V. Van Speybroeck, P. Van Der Voort, Journal of Inorganic Chemistry (special issue) , 16, 2819-2827, 2012, SCI-IF: 2.910 (2010)

Joint publications


M2dcR2 ⇒ Applications-FP7�FP7-ITN-4selox-Highly Selectice Catalysts for Alkene Oxidation through Fundamental Understanding (aanvraag jan. 2012)

P. Ellis, Y. Schuurman, G. Hutchings, G.B. Marin, M.-F. Reyniers, J. Thybaut, J.-D. Grunwaldt, I. Hermans, G. Jones

�FP7-PEOPLE-Biolefins-Lignocellulosic Biomass Conversion for the Production of Light Olefins (aanvraag april 2012)

G.B. Marin, M. Ruitenbeek, F. Van Damme


M2dcR2 ⇒ Applications-IWT

�IWT-OLEON-Duurzame productie van propyleenglycol uit glycerine(aanvraag febr. 2012)

G.B. Marin, J.Thybaut, D. Packet


M2dcR2 ⇒ Applications-FWO�FWO-JoKiREx-Joint kinetics of reciprocal experiments (aanvraag maart 2012)

G.B. Marin, D. Constales

�FWO-XAS-TEM-Modified iron oxide materials for hydrogen production studied by operando XAS and TEM (aanvraag maart 2012)

G.B. Marin, H. Poelman, G. Van Tendeloo

�FWO-MULTISCALECRP-First principles based multi-scale modeling of controlled radical polymerisation processes (aanvraag maart 2012)

M.-F. Reyniers, G. Heynderickx

�FWO-Micro-Pyro- Pyrolysis of organic waste streams, activation and regeneration of activated carbon using microwave heating (aanvraag maart 2012)

J. Yperman, R. Carleer, K. Van Geem

�FWO-PMO-BZBK- Periodic Mesoporous Organosilica (PMO) as bifunctional acid/base catalysts (aanvraag april 2012)

P. Van Der Voort, P. Cool, J. Thybaut


M2dcR2 ⇒ Applications not honoured in 2010-SBO

�SBO: Promicro-Process Intensification by Integrated MicroreactorTechnology for the Chemicals using Industry

C. Stevens, T. Van Gerven, J. Denayer, L. Diels, G. Heynderickx, J. Van Impe, J. Dewulf, J. Lammertyn, K. Van Aken

�SBO:INCA-Rational Design of Industrial Catalysts

J. Paul, G. Huyberechts, P. Van Der Voort, J. Thybaut, A. Verberckmoes, J. De Clercq, B. Sels


M2dcR2 ⇒ Applications not honoured in 2010-MPR

�MPR-Multidisciplinary Research Partnerships-Functional Nanomaterials for Sustainable Chemistry and Energy conversions

V. Van Speybroeck, M. Waroquier, G.B. Marin, C. Detavernier, P. Van Der Voort, F. Du Prez, B. Clarysse


M2dcR2 ⇒ Applications not honoured in 2010-GOA

�GOA-PYROKIN: Pyrolysis Kinetics: Optimization of biomass and bio-oil composition for sustainable and renewable production of energy carriers, biofuels and chemicals

M.-F. Reyniers, K. Van Geem, W. Prins, W. Boerjan, B. Vanholme, J. Martins, F. Ronsse


M2dcR2 ⇒ Applications not honoured in 2011-FP7

�FP7-ITN-4selox-Highly Selectice Catalysts for Alkene Oxidation through Fundamental Understanding

P. Ellis, Y. Schuurman, G. Hutchings, G.B. Marin, M.-F. Reyniers, J. Thybaut, J.-D. Grunwaldt, I. Hermans, G. Jones

�FP7-PICULA-Development of a fully integrated process for the decentralized production of stabilised pyrolysis oil from sustainable biomass

J. Winkelman, E. Heeres, R. Venderbosch, Dr. Y. Solantausta, R. Diaz-Chavez, W. Prins, G.B. Marin, K. Van Geem, V. Yakovlev, F. Vogel, K. Warsicki, A. Sirven, N. Szarka, S. Pütz, J. Boucher

� FP7-SUCHARA-Solutions for Utilizing CarboHydrates As RenewableAlternatives

H.J. Heeres, R. Venderbosch, P.J. Schoenmaker, R. Parton, K. Van Geem, G.B. Marin, W. Leitner, A. Corma, V. Yakovlev, D. Meier, P. Westermann, B. Zwijnenburg, M. Watson



M2dcR2 ⇒ Applications not honoured in 2011-ERC

�ERC- Starter Grant - CatBiChem-Model Guided Design of the Catalytic Transformation of Biomass into Fuels and Chemicals

J. Thybaut

M2dcR2 ⇒ Applications not honoured in 2011-FWO

� FWO-MICROREACTOREN-Experimental and computational study of microreactor technology for reactions with diazomethane

G. Heynderickx, C. Stevens

� FWO-FCC-proces-Experimental and computational analysis of particlebehavior in the FCC process

G. Heynderickx, I. Nopens

� FWO-Project- Periodic Mesoporous Organosilica (PMO) as bifunctional acid/base catalysts

P. Van Der Voort, P. Cool, J. Thybaut

� FWO-Time-resolved operando XAS and TEM study of the promoter effect inmodified iron oxide materials for hydrogen production

G.B. Marin, L. Kestens, K. Verbeken, H. Poelman


M2dcR2 ⇒ Applications not honoured in 2012-FP7

� FP7-UPLIFT-Ultra Performance Low Impact Fischer-Tropsch

D. Farrusseng, Y. Schuurman, J.L. Rousset, C. Mirodatos, C. thieuleux, A. Quadrelli, E. Tsang, E. Shotton, A. Kroner, G.B. Marin, M.-F. Reyniers, G. Kelly, S. Ellis, D. James, P. Ellis

� FP7-CIROP-Catalysis In Renewable Oil Production

D. Farrusseng, G. Marin; M.-F. Reyniers; E. Tsang; E Shotton, Anna kroner, S. Ellis, P. Ellis, G. Kelly; D. James, C. Thieuleux, A. Quadrelli, Y. Schuurman, C. Mirodatos, J.-L. Rousset


M2dcR2 ⇒ Applications not honoured in 2012-IWT

� IWT-SBO-BIOLEUM-Fuels and chemicals by fast pyrolysis of biomassG.B. Marin, W. Boerjan, J. Van Acker, W. Prins


M2dcR2 ⇒ Applications not honoured in 2012-BOF

�BOF-GOA-SoHy-Solar Hydrogen: fueling the future

D. Poelman, I. Van Driessche, J. Thybaut, A. Adriaens, H. Poelman, K. De Buysser, P. Lommens

�BOF-GOA-ALiBi-Compositional Analysis of Lignocellulosic Bio

M.-F. Reyniers, W. Boerjan, J.C., J.C. Martins, K. Van Geem, F. Lynen, K. Morreel

�BOF-GOA-COMPABAR-Computational study of particle attrition, breakage and aggregation in gas-solid two-phase flow reactors

G. Heynderickx, I. Nopens


Documents

Multi-scale Modeling and design of chemical Reactions and ... · Agenda 13h45 P1 “Biomass to Olefins: Steam Cracking of Renewable Feedstocks ” by Steven Pyl 14h05 P2-P3 “the