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 Round Table «Laboratory of Future» 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 Round Table «Laboratory of Future» - 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 - 2 nd 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
Microfluidics : a tool for process intensification Hydrodynamics, mixing Simulations 3D JADIM µ-piv U' / Ug 1 0.5 0 Capitalization through global correlations -0.5-1 -1 0 y 1 z = 0.04 z = 0.56 z = 0.69 z = 0.43 Mass and heat transfer with reaction Local concentration (competitive scheme) A C A + B -> C ; A + C -> D D A basic data acquisition tool Local temperature measurement C de Bellefon, NEXTLAB-IFPEN, 03/04/2014, Rueil, France 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
Microstructured Reactors for Process Intensification Source: Britest
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)
Challenges for modeling in chemical engineering The multiscale approach for the couple green product/process Year Hour Minute time scale I-1 I+1 Process Simulation Second Microsecond Nanosecond Picosecond ΗΨ=ΕΨ Quantum Mechanics (Electrons) Molecular Dynamics (Atoms) Modeling at Mesoscale (Nano-objects) Local CFD Simulation Reactor Simulation length scale Femtosecond Å nm µm mm m 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 Approaches for Scale-up Scale-up in Size Emerging (Dream?) Apply Fundamentals on: L, m 10-12 Molecular scale Integration of Knowledge from Catalyst Science and Reaction in laboratory of future / Process Engineering 10-3 10 1 Eddy / Particle Reactor Scale Multi-Scale Analysis
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 HPC (CFD, coupling chemistry, multiphase) Dynamic simulation automation Process control Supervision 1 2 3 4 Molecular scale Hydronamics, transport phenomena, safety Factory level 10-16 10-14 10-6 10-4 10-2 10 0 10 2 10 4 length [m]
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.
Integrated multiscale approach Process control and supervision Dynamic simulation... HPC multiphase... Data Thermo...
Ch. Gourdon University of Toulouse New Products Sustainable Processes Not only a technical challenge But also a knowledge dissemination issue Lab of the future in connection with the factory of the future (the future Plant) 03/04/2014 NEXTLAB - IFPEN 18
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)
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»
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)