Solid Liquid Interfaces: Challenging Molecular Aspects for Industrial Applications [SLIMAIA]

IFP Energies nouvelles / Rueil-Malmaison (France) - From 27 to 29 March 2018

Program 

We are pleased to announce the following keynote speakers:

HellenBackus     StuartClarke     KrijndeJong-f83bdd1f

Dr. Ellen Backus

Max Planck Institute

- Germany -

          

Dr. Stuart Clarke

Cambridge University

- UK -

          

 

Prof. Krijn P. de Jong

Utrecht University

- The Netherlands -

           
JamesKubicki   AngelosMichaelides small     PSimon

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 are:

  • Characterization methods
  • Computational and theoretical methods
  • Heterogeneous catalysis and separation
  • Electrochemistry and corrosion
  • Geochemical and environmental issues

 

Detailed preliminary program

Click here if you wish to download and print the program

Tuesday 27 March

8:00    
 

Registration and welcome coffee

8:45  

Welcome address

    X. Longaygue (Scientific Division, IFPEN) and M. Coral Valero (Catalysis and Separation Division of IFPEN, SLIMAIA scientific correspondent)

SESSION 1: CHARACTERIZATION

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
 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

 SESSION 2 : THEORY

 14:00  

Keynote : Water at surfaces

   

A. Michaelides (Thomas Young Centre, Univ. College of London, UK)

 14:40  

Mineral/water interfaces characterized by ab initio molecular dynamics: making the link between structure and SFG vibrational spectroscopy

    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)
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
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
    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

8:30   Registration and welcome coffee

SESSION 3: CATALYSIS

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.)
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
10:50   Sorption behavior of Co(II)-γ-alumina system in the presence of organic additives
    M. Ali Ahmad, B. Prelot, J. Zajac (ICGM, CNRS, Montpellier Univ., France)
11:10   Ab initio molecular dynamics of acetic acid and ethylene glycol at the water/
γ-alumina interface
    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)
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

SESSION 4 : GEOCHEMISTRY

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   Molecular level understanding of the rock fluid fluid interface: application to a quartz model oil water system
    E. R. Remesal1, J. Amaya Suárez1, A. M. Márquez1, J. Fdez-Sanz1, G. Hirasaki2, C. Rincón Cañibano3 (1 Univ. de Sevilla, Spain ; 2 Rice Univ., USA ; 3 Repsol Technology Center, Spain)
15:40
 
POSTER SESSION / break
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

 8:30    Registration and welcome coffee

SESSION 5 : ELECTROCHEMISTRY

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)

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
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