http://www.lct.ugent.be

Frontiers in Chemical Reaction

Engineeringat the occasion of the inauguration of a

renovated laboratory for chemical technology

Ghent, June 25 2013

http://www.lct.ugent.be

Laboratorium voor Chemische

Technologie

Guy B. Marin

Geraldine Heynderickx

Joris ThybautMarie-Françoise Reyniers

Vakgroep Chemische Proceskunde en Technische Chemie

Kevin Van Geem

Research

from atom (nm) to full process (m)

Molecular level

Process level

FCRE, Ghent June 25 2013

Program

• Ab initio• gas phase William Green• heterogeneous catalysis Philippe Sautet

• Industrial processes• Stability David West• multiscale Dion Vlachos• Catalyst Engineering Javier Perez-Ramirez• Computational Fluid Dynamics Rodney Fox

FCRE, Ghent June 25 2013

People

•assistant professors: 3

•Visiting/senior scientists: 3

•Post-docs: 8

•PhD students: 30

•Technical staff: 9

•Administrative staff: 3

FCRE, Ghent June 25 2013

Infrastructure

•Pilot plant set-up: 1

•Lab-scale set-ups: 20

•High-throughput kinetics 1+1

•TAP: 1 + 1

•Computing resources: 3 64-bit HPCCs (500 processor cores)

•GCxGC (TOF-MS/FID): 1+ 2

•Cold flow set-ups: 2

FCRE, Ghent June 25 2013

Theory and Experiment

chemical kinetics based on elementary steps

conservation laws, includingtransport phenomena

kineticLABORATORY data

Ab initio CALCULATIONS

Process and productDESIGN

From molecule to process/product FCRE, Ghent June 25 2013

chemistry

transport

Process design

process

reactor model

heat and mass transfer

conservationlaws

microkineticmodel

reactionnetwork

elementaryreactions

kinetics and thermo

quantumchemistry

experiment

dimensions

heat duty

temp. field

conc. field

rates

yields

FCRE, Ghent June 25 2013

LCT research: application domains

•PVC•ATRP•RAFT•(in-situ)NMP•conjugatedpolymers (PPV’s)

polymerization

chemical processes

radical catalytic

•FRP (PVC, A, MA, S)•AP/FRP: PPV•CRP (A, MA, S, AA)

•ATRP•(in-situ) NMP•RAFT

polymerization•steam cracking•pyrolysis

•bio-oils•alcohols•DMDS•P-amides•P-esters•Si(OEt)4

gas phase•total oxidation•partial oxidation•epoxidation•Fischer-Tropsch•hydroformylation•hydrogenation•hydrotreating

M/Mox/MSulf•hydrocracking•catalytic cracking•MTO•oligomerization•alkane isomerization•CH4 aromatization

acid

FCRE, Ghent June 25 2013

Cleantech for sustainable chemical

production

Dr.ir. Panos Kechagiopoulos

Radical Polymerization: Various Applications

FCRE, Ghent June 25 2013

Free radical polymerization (FRP)

Termination

Propagation

Propagation

Termination

Broad Chain

Length Distribution

(CLD)

I2

I

I+M R1

kpini

Ri +M Ri+1

kpi

Ri + Rj Pi+j

ktij

I2 2Ifkd

M

Dissociation

Typical number average

chain length: xn ~ 10000

Bad control over end-group

functionality

FCRE, Ghent June 25 2013

Controlled microstructure: new applications?

FCRE, Ghent June 25 2013

Controlled radical polymerization (CRP)

X

X

X

X

X

Narrow Chain

Length Distribution

(CLD)

Ri +M Ri+1

kpi

Ri + Rj Pi+j

ktij

Ri+1Xkai

kdai Introduction of

End Group

Functionality

(EGF)

Less importance of

termination reactions

Controlled growth of

macroradicals

Typical averaged

chain length: xn ~100-1000

FCRE, Ghent June 25 2013

Product quality

Reactor level

Molecularlevel

Multiscale modelling approach

•detailed reaction scheme•intrinsic kinetics•molecular diffusion (cage, glass, gel effect)

Reaction rate equations

Reactor and reaction conditions Homogeneous Heterogeneous

•bulk; solution •PFR (recycle)•CSTR•(semi-)batch

•emulsion (mini, micro)•suspension

Polymer properties Particle properties•composition•MMD (chain length) •end group functionality

•particle size distribution

FCRE, Ghent June 25 2013

LCT: core expertise

modeling of complex kinetics

combined with

complex transport phenomena

based on:

• first principles

• experimental validation

•Design of sustainable products and processes guided by:

•Application domains

• transportation fuels and energy carriers

• chemicals

• functional materials (catalysts, nanostructured polymers)

FCRE, Ghent June 25 2013

• FP7 Integrated projects “Gas-to-Liquids”

• Initial training network

• Advanced Grant

MADPII

• bilateral research

agreements

Acknowledgments

•Belgian Science Policy

LongLongLongLong TermTermTermTerm StructuralStructuralStructuralStructural MethusalemMethusalemMethusalemMethusalem

FundingFundingFundingFunding ofofofof thethethethe FlemishFlemishFlemishFlemish GovernmentGovernmentGovernmentGovernment

FCRE, Ghent June 25 2013