Round Table «Laboratory of Future»projet.ifpen.fr/Projet/upload/docs/application/pdf/2014... · 2014. 5. 27. · - nd2 Part: each member will present his opinion or discuus about

NEXTLAB2014 IFPEN/Rueil Malmaison, 2-4 April 2014 Jean-Claude Charpentier LRGP CNRS/ENSIC/Université de Lorraine, France

LES RENCONTRES SCIENTIFIQUES d’IFP ENERGIES NOUVELLES

NEXTLAB2014

Advances in innovative experimental methodology or simulations tools used to create,

test, control and analyse systems, materials and molecules

Round Table «Laboratory of Future»

Vision, Integration with the Factory of Future, New ways of

collaborations


NEXTLAB2014

1- New experimental and simulation tools for material design, synthesis and formulation 2- Innovative tools and methods to evaluate and characterize materials 3- High-throughput Experimentation (HTE) to intensify the discovery, characterization and

evaluation of materials 4- Numerical and experimental tools to process scale-up 5- New analytical tools for process monitoring 6- The laboratory of the future: platforms, projects and collaborations


LES RENCONTRES SCIENTIFIQUES d’IFP ENERGIES NOUVELLES

NEXTLAB2014

Advances in innovative experimental methodology or simulations tools used to create,

test, control and analyse systems, materials and molecules


J.C.Charpentier (LRGP/CNRS/ENSIC/Université de Lorraine, France) (Modérateur) H. Cauffriez (IFPEN, France) E. Lecomte Norrant (UCB, Belgium) P. Deschrijver (Laboratoty of Future, Solvay, France) F. Dumeignil (REALCAT, Université de Lille, France) S. Jullian (MESR, Ex Directeur Scientifique, IFPEN, France) E. Larrey (IDEEL, Lyon, France) J.M. Newsam (Tioga research, USA)


NEXTLAB2014

Advances in innovative experimental methodology or simulations tools used to create, test, control

and analyse systems, materials and molecules


- 1st Part: each member of the Round Table will present the idea or definition he had concerning the laboratory of futurebefore coming at the conference NEXTLAB2014

- Discussions between the members

- 2nd Part: each member will present his opinion or discuus about the laboratory of future after the 3 days conference NEXTLAB2014 (What has been new, has he changed his opinion or mind, what was missing and what could be the content or the trend for a future conference focused on the laboratory of the future in strong connection with the factory of the future. - Exchanges with the audience.


One vision of how a future plant employing Process Intensification due to investigations and data obtained with the laboratory of future

may look (right) vs. a conventional plant (left). (Rendering courtesy of DSM)

OPERATING with NON POLLUTING and VERY EFFICIENT PROCESSES involving

the laboratory of the future investigations for the production of targeted GREEN PRODUCTS SAVINGS ABOUT 30 % (RAW MATERIALS + ENERGY + OPERATING COSTS)


Mixing principles hessel 10


C de Bellefon, NEXTLAB-IFPEN, 03/04/2014, Rueil, France

A basic data acquisition tool

Simulations 3D JADIM

µ-PIV

-1

-0.5

0

0.5

1

-1 0 1 y

U' /

Ug

z = 0.04 z = 0.56 z = 0.69 z = 0.43

Microfluidics : a tool for process intensification

Hydrodynamics, mixing

Mass and heat transfer with reaction

Sarrazin et al., AIChE, 2006. Sarrazin et al., Chemical Engineering Science, 2007. Di Miceli Raimondi et al., Chemical Engineering Science, 2 Di Miceli Raimondi et al., AICHE, 2011. Pradere et al., Experimental Heat Transfer, 2008

A + B -> C ; A + C -> D Local concentration (competitive scheme) A

C D

Local temperature measurement

Capitalization through global correlations


Microstructured Reactors for Process Intensification

Source: Britest


Challenges for modeling in chemical engineering The multiscale approach for the couple green product/process

Process Simulation

Molecular Dynamics (Atoms)

Modeling at Mesoscale

(Nano-objects)

Å nm µm mm m

Year

Hour

Minute

Second

Microsecond

Nanosecond

Picosecond

Femtosecond

time scale

length scale

Quantum Mechanics (Electrons)

ΗΨ=ΕΨ Reactor Simulation

I-1 I+1

Local CFD Simulation

The integrated multiscale system approach involves to understand how phenomena at a smaller length scale relate to properties and behaviour at a longer length scale of the chemical supply chain.


Traditional

Scale-up in Size

Approaches for Scale-up

Emerging (Dream ?) Apply Fundamentals on:

Molecular scale

Reactor Scale

Eddy / Particle

Integration of Knowledge from Catalyst Science and Reaction in laboratory of future / Process Engineering

Multi-Scale Analysis

10-12

10-3

101

L, m


That same old scale-up problem

Waiting until kilo-lab (or later) does not work apparently! In pharma, reactor is part of approval

Instead, why not turn problem around with some innovation with the laboratory of future:

give organic chemists at the bench a plug flow reactor that they could like – or, even prefer to a

round bottom flask??

Yes but Innovation….


Step by step multiscale approach S. Jullian (MAPI IFPEN 2012)

Predictions

Datas

Thermodynamic

10-16 10-14 10-6 10-4 10-2 100 102 104

Molecular

scale

Hydronamics, transport

phenomena, safety Factory

level

HPC

(CFD, coupling chemistry,

multiphase)

Dynamic simulation

automation Process control

Supervision

• length [m]

1 2 3 4


PSM – process system modeling, CFD – computational fluid dynamics, CCH – computational chemistry, FV – finite volume, FE – finite element, LB – lattice-Boltzmann approach, MC – Monte Carlo,

MM – mesoscale, microFE – micro-finite element, MD – molecular dynamics, QCH – quantum chemistry.

http://www.sciencedirect.com.gate6.inist.fr/science/article/pii/S0098135410001894%23gr1%23gr1


Integrated multiscale approach

Process control

and supervision Dynamic simulation

...

HPC

multiphase...

Data

Thermo...


03/04/2014 NEXTLAB - IFPEN

18

Ch. Gourdon University of Toulouse

New Products

Sustainable Processes

Lab of the future in connection with the factory of the future (the future Plant)

Not only a technical challenge But also a knowledge dissemination issue


Conclusions NEXTLAB2014 Jean-Claude Charpentier

1- New experimental and simulation tools for material design, synthesis and formulation 2- Innovative tools and methods to evaluate and characterze materials 3- High-throughput Experimentation (HTE) to intensify the discovery, characterization and

evaluation of materials 4- Numerical and experimental tools to process scale-up 5- New analytical tools for process monitoring 6- The laboratory of the future: sharing visions


Conclusions NEXTLAB2014 Jean-Claude Charpentier

1- New experimental and simulation tools for material design, synthesis and formulation

Use of Molecular modeling and virtual experiments for understanding fundamental phenomena, producing new experimental data beyond the possibilities of current experimental technologies, HTS of molecules (solvents, materials) for a given industrial application or for obtaining missing properties, catalytic reactions kinetics….

Question: In silico molecular experiments for the design of products and processes? Answer: No The laboratory of future will combine complementary real and virtual experiments for a more efficient and safe design of

processes and products using the multiscale approach (nanoparticles synthesis, crystallization, aerosols, sol-gel processes,..) 2- Innovative tools and methods to evaluate and characterize materials Use of microfluidic, unconventional millifluidic tools to sustain chemical and process development, to get basic kinetic data of chemical

processes, Instrumentation of such systems,(LOF) Use of powerful thermal tool allowing catalyst characterization during reaction (Operando XRD-DRIFTS investigations during FT

synthesis over supported catalysts (correlation between catalyst structure and surface and catalytic properties)) or use of in-situ spatially resolved method to determine spatial characteristics within a catalyst bes under reaction conditions

Large–scale research facilities (ESRF) to characterize materials nano and microstructures (drug discoveries)..; Innovative tools to characterize materials at different scales (Atome, nano, micro…) 3- High-throughput Experimentation (HTE) to intensify the discovery, characterization and evaluation

of materials SOPHAS Cat Robotic System for HTE experiments in catalyst synthesis, slug flow reactors, REALCAT, SPACIM There exists today nice equipment and platform. But Don’t ignore considerations on Safety and Confidentiality And also Question: Quid about the human facilities…Engineers, technicians…?


Conclusions NEXTLAB2014

4- Numerical and experimental tools to process scale-up TAP as a tool for understanding and designing heterogeneous catalysts, Needs for/of process intensification and a good

opportunity is the novel process windows as gate opener green chemistry, illustrations with H2 purification with PSA using catalysts, or dynamic transient approach to study and optimize 3

phase reactors and also use of CFD for characterizing flows in reactors… Needs of the numerical and experimental tools to process scale-up for the « factory of the future » 5- New analytical tools for process monitoring Process Analytical Tools (PAT) with in-situ analysis at the « heart of the process », Enhancing process optimization

using new analytical tools and approach for product and process characterization leadind to that process optimization (and resulting in improved process control). See for example INNOVAL Projects RAMAN microanalysis of GP (AXELERA Platform)

List of equipment (Raman, IR, GC, HPLC, NMR, MS, LIBC, UV-VIS…) and also microfluidic devices as analytical tools, miniaturized silicon MEMS columns for oil field applications..

No one analytical technique can fully describe a process and let the place for other techniques.. And research of the

good data giving the required information…

6- The laboratory of the future: platforms, projects and collaborations Round Table: « Laboratory of the future » in strong connection with the « factory of the future »






LES RENCONTRES SCIENTIFIQUES d’IFP ENERGIES NOUVELLES� �NEXTLAB2014��Advances in innovative experimental methodology or simulations tools used to create, test, control and analyse systems, materials and moleculesNEXTLAB2014LES RENCONTRES SCIENTIFIQUES d’IFP ENERGIES NOUVELLES� �NEXTLAB2014��Advances in innovative experimental methodology or simulations tools used to create, test, control and analyse systems, materials and molecules�NEXTLAB2014��Advances in innovative experimental methodology or simulations tools used to create, test, control and analyse systems, materials and moleculesDiapositive numéro 5Diapositive numéro 6Diapositive numéro 7 Microstructured Reactors �for Process Intensification Diapositive numéro 9Diapositive numéro 10Challenges for modeling in chemical engineering�The multiscale approach for the couple green product/process�Diapositive numéro 12That same old scale-up problemDiapositive numéro 14Step by step multiscale approach�S. Jullian (MAPI IFPEN 2012)Diapositive numéro 16Integrated multiscale approachDiapositive numéro 18Diapositive numéro 19Conclusions NEXTLAB2014�Jean-Claude CharpentierDiapositive numéro 21Conclusions NEXTLAB2014Diapositive numéro 23

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Round Table «Laboratory of Future»projet.ifpen.fr/Projet/upload/docs/application/pdf/2014... · 2014. 5. 27. · - nd2 Part: each member will present his opinion or discuus about