Solid Liquid Interfaces: Challenging Molecular Aspects for Industrial Applications [SLIMAIA]
IFP Energies nouvelles / Rueil-Malmaison (France) - From 27 to 29 March 2018
Program
We were pleased to welcome the following keynote speakers:
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Dr. Ellen Backus Max Planck Institute - Germany - |
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Dr. Stuart Clarke Cambridge University - UK - |
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Prof. Krijn P. de Jong Utrecht University - The Netherlands - |
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Prof. James Kubicki University of Texas El Paso - USA - |
Prof. Angelos Michaelides University College of London - UK - |
Dr. Patrice Simon CNRS-Cirimat - France - |
The main topics of the program were:
- Characterization methods
- Computational and theoretical methods
- Heterogeneous catalysis and separation
- Electrochemistry and corrosion
- Geochemical and environmental issues
Detailed program
Click here if you wish to download and print the program
Tuesday 27 March |
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| 8:00 |
Registration and welcome coffee |
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| 8:45 | Welcome address |
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| X. Longaygue (Scientific Division, IFPEN) and M. Coral Valero (Catalysis and Separation Division of IFPEN, SLIMAIA scientific correspondent) | ||
SESSION 1: CHARACTERIZATION |
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| 9:00 | Keynote: Towards understanding the mechanism of water splitting on TiO2 | |
| E. H. G. Backus (Max Planck Institute for Polymer Research, Germany) | ||
| 9:40 | Control of the particle surface charge and the size by polyelectrolyte adsorption at solid-liquid interface | |
| A. Jada (IS2M, CNRS, UHA, France) | ||
| 10:00 | Characterization of the non-uniform concentration profile of binary fluids confined in mesopores by neutron scattering methods | |
| R. Mhana1,2, A. R. Abdel Hamid1, S. Dutta1, R. Lefort1, L. Noirez3, F. Porcher3, C. Alba-Simionesco3, B. Frick2, D. Morineau1 (1 Institute of Physics of Rennes, CNRS, Univ. of Rennes 1 ; 2 Institute Laue-Langevin ; 3 Lab. Léon Brillouin, CEA-CNRS, France) | ||
| 10:20 | POSTER SESSION / break |
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| 10:50 | Second harmonic scattering: a tool to study at the nanometer-scale the molecular adsorption at materials interfaces | |
| G. Martin-Gassin, P. M. Gassin, S. Bellini, B. Prelot, J. Zajac (ICGM, CNRS, Montpellier Univ., France) | ||
| 11:10 | Second harmonic generation at liquid interfaces to probe molecular organization, chirality and complexation | |
| E. Benichou, O. Bonhomme, P.F. Brevet (Institut Lumière Matière, UMR CNRS 5579, Univ. Lyon 1, France) | ||
| 11:30 | Molecular investigation of the preparation of alumina-supported co catalysts through an aqueous-phase surface science approach | |
| C. Schlaup1, A. Davantès1, G. Lefevre1, X. Carrier1 (1 Sorbonne Univ., UPMC, Réactivité de Surface Lab. ; 2 PSL Research Univ., Chimie ParisTech, CNRS, Institut de Recherche de Chimie Paris, France) | ||
| 11:50 | Real-time measurement of silica dissolution at the interface with water | |
| J. Schaefer, E. H. G. Backus, M. Bonn (Max Planck Institute for Polymer Research, Germany) | ||
| 12:10 | Adsorption of anionic surfactants on silica studied by the quartz-crystal microbalance with dissipation monitoring (QCM-D) | |
| J. Wolanin, D. Bauer, D. Frot, C. Dalmazzone (IFPEN, France) | ||
12:30 |
Lunch |
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SESSION 2 : THEORY |
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| 14:00 | Keynote: Water at surfaces A. Michaelides (Thomas Young Centre, Univ. College of London, UK) |
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| 14:40 | Mineral/water interfaces characterized by ab initio molecular dynamics: making the link between structure and SFG vibrational spectroscopy |
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| S. Pezzotti, L. Potier, F. Siro Brigiano, D.R. Galimberti, A. Cimas, M-P. Gaigeot (Lab. Analyse et Modélisation pour la Biologie et l’Environnement, Évry Val d’Essonne Univ., Paris Saclay Univ., France) |
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| 15:00 | A reaxFF molecular dynamics study of the reactivity between a biodiesel surrogate and the γ-alumina surface | |
| B. Darenne1, M. Alves Fortunato1, D. Costa2, T. De Bruin3 (1 IFPEN, Institut Carnot IFPEN Transports Energies ; 2 Lab. de Physico-Chimie des Surfaces, UMR CNRS-ENSCP 7045, ENSCP, Chimie-ParisTech ; 3 IFPEN, France) | ||
| 15:20 | A force field for water over Pt(111): development, assessment and comparison | |
| S. N. Steinmann1, R. Ferreira De Morais1, A. W. Götz2, P. Fleurat-Lessard3, P. Sautet4, C. Michel1 (1 Univ. of Lyon, ENSL, CNRS, Univ. of Lyon 1, Lab. de Chimie, France ; 2 San Diego Supercomputer Center, Univ. of California, USA ; 3 ICMUB, France ; 4 Dept. of Chemical and Biomolecular Engineering, Univ. of California, USA) | ||
15:40 |
POSTER SESSION / break |
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| 16:20 | Blue energy and desalination with nanoporous carbon electrodes: from molecular simulations to continuous models | |
| N. Ganfoud1, M. Simoncelli2, M. Salanne1,2,3, B. Rotenberg1,3 (1 Sorbonne Univ., UPMC, Lab. PHENIX ; 2 Maison de la Simulation, CEA, CNRS, Univ. Paris Sud, UVSQ Univ. Paris Saclay ; 3 RS2E, CNRS, France) | ||
| 16:40 | Adsorption of the complex on the TiO2(110) surface in presence of water: ab initio molecular dynamics studies |
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| F. Chiter, A. Tougerti, S. Cristol, J-F. Paul (Lille Sciences et Technologies Univ., CNRS, Unité de Catalyse et Chimie du Solide, France) | ||
| 17:00 | Molecular views on surface-driven flows: the case of thermo-osmosis | |
| L. Fu, S. Merabia, L. Joly (Claude Bernard Lyon 1 Univ., CNRS, Institut Lumière Matière) | ||
| 17:20 | Computational studies on membrane-solute interactions in desalination systems using ion exchange membranes | |
| A. Fuoco2, H. Roux de Balmann1, S. Galier1, G. de Luca2 (Lab. de Génie Chimique, Univ. of Toulouse, CNRS, INPT, UPS, France ; 2 Instituto per la Tecnoiogia delle Membrane, C/O Univ. della Calabria) | ||
| 17:40 | End of the presentations | |
Wednesday 28 March |
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| 8:30 | Registration and welcome coffee | |
SESSION 3: HETEROGENEOUS CATALYSIS AND SEPARATION |
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| 9:00 | Keynote: Keynote: Solid-liquid interfaces in catalysis | |
| K. P. de Jong (Debye Institute of Nanomaterials Science, Utrecht Univ., The Netherlands) | ||
| 9:40 | From the gas phase to liquid phase: key parameters in transesterification reaction | |
| D. Cornu, L. Lin, M. Mounir Daou, M. Jaber, J-M. Krafft, V. Herledan, G. Laugel, Y. Millot, H. Lauron-Pernot (Lab. de Réactivité de Surface, CNRS, UPMC, Sorbonne Univ.) |
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| 10:00 | Aqueous-phase preparation of model HDS catalysts on alumina wafers: surface-dependent speciation of the active phase | |
| C. Bara1,2, A-F. Lamic-Humblot1, E. Devers2, M. Digne2, G. D. Pirngruber2, X. Carrier1 (1 Sorbonne Univ., UPMC, CNRS, Lab. de Réactivité de surface ; 2 IFPEN, France) | ||
10:20 |
POSTER SESSION / break |
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| 10:50 | A study of the organic extraction layer in hybrid mesoporous silica designed for uranium extraction from sulfuric acid medium | |
| T. Le Nedelec1,2, F. Calard1, F. Cuer2, A. Leydier1, A. Grandjean1 (1 CEA, DEN, MAR, DE2D, SEAD, LPSD ; 2 CEA, DEN, MAR, DRCP, SMCS, LDPS, France) | ||
| 11:10 | Ab initio molecular dynamics of acetic acid and ethylene glycol at the water/ γ-alumina interface |
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| B. F. Ngouana Wakou, M. Corral Valero, P. Raybaud (IFPEN, France) | ||
| 11:30 | An in-situ spectroscopic study at the solid-liquid interface of co-adsorption of co-carboxylate complexes on gamma alumina | |
| G. Lefèvre1, A. Davantès1, C. Schlaup2, X. Carrier2, M. Rivallan3 (1 PSL Research Univ., Chimie ParisTech, CNRS, Institut de Recherche de Chimie Paris ; 2 Sorbonne Univ., UPMC, UMR CNRS 7197, Lab. de Réactivité de Surface ; 3 IFPEN) | ||
| 11:50 | In situ and operando IR spectroscopy for investigation of solid-liquid Interfaces during fuel purification by adsorption or catalytic processes | |
| I. Khalil1, C. Celis-Cornejo2, V. G. Baldovino-Medrano2, J-F. Paul3, K. Thomas1, A. Travert1, F. Maugé1 (1 Normandie Univ., Unicaen, CNRS, Lab. Catalyse et Spectrochimie ; 2 UIS, Centro de Investigaciones en Catálisis, Colombia ; 3 Lille Univ., CNRS, ENSCL, Unité de Catalyse et de Chimie du Solide) |
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| 12:10 | A first-principles investigation of fluorination at the TiO2(001)/H2O solid-liquid interface | |
| K. G. Reeves1, D. Dambournet1, C. Laberty-Robert2, R. Vuilleumier3, M. Salanne1 (1 Sorbonne Univ., UPMC, CNRS, PHENIX ; 2 Sorbonne Univ., UPMC, CNRS, Collège de France, Lab. de Chimie de la Matière Condensée de Paris ; 3 Sorbonne Univ., UPMC, ENS, CNRS, Pasteur) | ||
12:30 |
Lunch |
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SESSION 4 : GEOCHEMICAL AND ENVIRONMENTAL ISSUES |
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| 14:00 | Keynote: Quantum mechanical modeling of mineral-water interfaces with surface defects | |
| J. D. Kubicki (Dept. of Geological Sciences, Univ. of Texas, USA) | ||
| 14:40 | Adsorption and retardation of organic molecules: past and new insights on hydrophilicity | |
| R.V.H. Dagnelie (SECR, CEA, Univ. of Paris-Saclay, France) | ||
| 15:00 | Adsorption of anionic surfactant on non-swelling clays | |
| A. Suzzoni1,2, L. Barré1, É. Kohler1, P. Levitz2, L. Michot2 (1 IFPEN ; 2 PHENIX, UPMC, France) | ||
15:20 |
POSTER SESSION / break |
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| 16:20 | Innovation in sorption processes: from the understanding of interaction mechanisms to the design of original sorbents | |
| U. Dong Thach, G. Darmograi, A. Geneste, P. Hesemann, G. Gassin, J. Zajac, B. Prelot (ICGM, CNRS, Univ. of Montpellier, France) | ||
| 16:40 | Furthering our understanding of solvated interfaces by integrating calorimetry-based experimental thermodynamics and computational approaches | |
| A. Namayandeh1, N. Allen1, P. Ilani Kashkouli1, H. Watts2, J. Kubicki2, N. Kabengi1,3 (1 Dept. of Geosciences, Georgia State Univ. ; 2 Dept. of Geological Sciences, Univ. of Texas ; 3 Dept. of Chemistry, Georgia State Univ., USA) | ||
| 17:00 | Development of selective materials for removing cesium and strontium from contaminated liquid | |
| Y. Barre , A. Hertz, C. Guevar, A. Grandjean (CEA, DEN, DE2D, SEAD, LPSD, France) | ||
| 17:20 | Keynote: Reflections on the solid/liquid interface | |
| S. Clarke (BP Institute and Department of Chemistry, Univ. of Cambridge, UK) | ||
| 18:00 | End of the presentations | |
| Departure to the Château de La Malmaison for the guided visit and the dinner | ||
Thursday 29 March |
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| 8:30 | Registration and welcome coffee | |
SESSION 5 : ELECTROCHEMISTRY AND CORROSION |
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| 9:00 | Keynote: Electrode/electrolyte interface in porous electrode materials for electrochemical capacitor applications | |
| P. Simon (Paul Sabatier Univ., Cirimat, CNRS, RS2E, Institut universitaire de France, France) | ||
| 9:40 | Energy storage upon forced intrusion of a nonwetting fluid in a (meso, nano) porous material. A high T & P scanning transitiometric investigation | |
J-P. E. Grolier1, Y. Grosu2 (1 ICCF Univ. of Auvergne, CNRS, SIGMA, France ; 2 CIC Energigune Albert Einstein, Spain) |
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| 10:00 | Methodology to measure the local pH in aqueous CO2 corrosion | |
| R. de Motte1, R. Mingant1, J. Kittel1, F. Ropital1, P. Combrade2, S. Necib3, V. Deydier3, D. Crusset3 (1 IFPEN ; 2 Acxcor ; 3 Andra, France) | ||
10:20 |
Break |
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| 10:40 | Electrochemical property of microporous supercapacitor by classical density functional theory | |
| L. Qing1, S. Zhao1, H. Liu2, Y. Hu2 (1 School of Chemical Engineering, East China Univ. of Science and Technology ; 2 School of Chemistry and Molecular Engineering, East China Univ. of Science and Technology, China) | ||
| 11:00 | In-situ study of interfacial bonding degradation of polyester coating on multi-metal oxides | |
| L. I. Fockaert1,2,3, S. Pletincx4, H. Terryn3,4, J. M. C. Mol3 (1 Netherlands Organisation for Scientific Research ; 2 M2i ; 3 Delft Univ. of Technology, Dept. of Materials Science and Engineering, The Netherlands ; 4 Vrije Univ. of Brussel, Research Group Electrochemical Surface Engineering, Belgium) | ||
| 11:20 | Demistifying corrosion inhibition and lubrication: application of atomistic computational methods to benzotriazole and friction modifiers | |
| C. Gattinoni, J. Ewen, A. Michaelides, D. Dini (Materials Theory, Dept. of Materials, ETH Zürich, Switzerland) | ||
| 11:40 | Quartz crystal microbalance with dissipation (QCM-D) as a new wettability characterization tool: its challenges and how they were resolved | |
| S. Erzuah1,2, I. Fjelde1,2,3, A. Voke Omekeh1,3 (1 Univ. of Stavanger - UIS ; 2 National IOR Centre of Norway ; 3 International Research Institute of Stavanger - IRIS, Norway) | ||
| 12:00 | Electro-osmosis: a simple description from an analysis at the molecular level | |
| B. Siboulet1, J-F. Dufreche1, R. Hartkamp2 (1 ICSM/LMCT, UMR 5257, CEA, Univ. of Montpellier, ENSCM, CNRS, France ; 2 Process and Energy Dept. Delft Univ. of Technology, The Netherlands) | ||
| 12:20 | Closing of the SLIMAIA conference by Manuel Corral Valero, scientific correspondent of this Rencontre scientifique | |
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