Program
| Time |
Event |
|
|
09:00 - 10:00
|
Welcome desk - Welcome desk |
|
|
10:00 - 10:50
|
The Lipid Membrane Chemistry: A hydration and surface potential perspective (Conference Room) - Dr. H. Okur |
|
|
10:50 - 11:10
|
Solvate (Conference Room) - Francesca Ingrosso |
|
| 10:50 - 11:10 |
› How to apply the Kirkwood–Buff theory to individual species in salt solutions ? - Jean-Marc Simon, Laboratoire Interdisciplinaire Carnot de Bourgogne [Dijon] |
|
|
11:10 - 11:30
|
Coffee break (Lobby) |
|
|
11:30 - 12:30
|
Solvate (Conference Room) - Thierry Tassaing |
|
| 11:30 - 11:50 |
› A New Method to Compute 3D (Number, Charge and Polarisation) Densities from Molecular Simulations & Application to Solvation - Samuel Coles, Physicochimie des Electrolytes et Nanosystèmes Interfaciaux |
|
| 11:50 - 12:10 |
› Solvation in porous ionic liquids - Margarido Costa Gomes |
|
| 12:10 - 12:30 |
› Hydrogen bonding interactions in ionic liquids - Abdenacer Idrissi, Faculty of Sciences and Technologies, Chemsitry, LASIR UMR8516 |
|
|
12:30 - 14:00
|
Lunch (Restaurant) |
|
|
14:00 - 14:50
|
Water at electrochemical interfaces: interfacial pH and acid-base properties (Conference Room) - Pr. J. Feliu |
|
|
14:50 - 15:30
|
Solvate (Conference Room) - Stephan Steinmann |
|
| 14:50 - 15:10 |
› DFT-MD and Cl-MD of oxide-water interfaces reveal interfacial structures, and show the need to go beyond simplified Gouy-Chapman type 1D-models. - Marie-Pierre Gaigeot, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement |
|
| 15:10 - 15:30 |
› Structural characterization of iron(II) in an iron(II)-pectin hydrogel by combining EXAFS and MD simulations - Adrien Lerbret, Procédés Alimentaires et Microbiologiques [Dijon] |
|
|
15:30 - 15:50
|
Coffee Break (Lobby) |
|
|
15:50 - 17:30
|
Solvate (Conference Room) - Carine Clavaguéra |
|
| 15:50 - 16:10 |
› Modelling dynamic and environemental effects on the steady-state and transient optical properties of a prototypycal Ru(II)-polypyridyl dye sensitizer - Mariachiara Pastore, Université de Lorraine, CNRS, Laboratoire de Physique et Chimie Théoriques, F-54000 Nancy |
|
| 16:10 - 16:30 |
› Using Molecular Density Functional Theory to study electron transfer reaction in water - Guillaume Jeanmairet, PHENIX |
|
| 16:30 - 16:50 |
› The nanoparticle/water interface: a major actor of radicals production ? - Emilie Brun, Laboratoire de Chimie Physique UMR CNRS 8000 Université Paris Sud |
|
| 16:50 - 17:10 |
› Confronting Experimental Enthalpies to Theoretical Estimates - Jean-Pierre Djukic, Institut de Chimie de Strasbourg |
|
| 17:10 - 17:30 |
› Des corrélations à très longue portée entre les molécules d'eau - Julien Duboisset, Institut FRESNEL |
|
Tuesday, February 5, 2019
| Time |
Event |
|
|
09:00 - 09:50
|
Chemically active domains of liquids (Conference Room) - Pr. B. Kirchner |
|
|
09:50 - 10:30
|
Solvate (Conference Room) - Anne Milet |
|
| 09:50 - 10:10 |
› Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications - Chen Hui Chan, Laboratoire de Chimie de l'ENS de Lyon |
|
| 10:10 - 10:30 |
› Solvent stability in Mg/Ion Batteries: an ab initio study - Jean-Sébastien Filhol, Université de Montpellier |
|
|
10:30 - 10:50
|
Coffee break (Lobby) |
|
|
10:50 - 12:10
|
Solvate (Conference Room) - Laurent Joly |
|
| 10:50 - 11:10 |
› Molecular dynamics simulations on the aggregation of Keggin-type polyoxometalate ions in aqueous solutio - Alain CHAUMONT, Laboratoire de Chimie Moléculaire de l'Etat Solide |
|
| 11:10 - 11:30 |
› Hydration of inorganic anions in the interlayer domain of layered double hydroxides - Erwan André, Laboratoire de Chimie Physique et Microbiologie pour les Matériaux et l'Environnement |
|
| 11:30 - 11:50 |
› Ion-specificity and surface water dynamics in protein solutions - Natalie Malikova, Laboratoire de Physico-Chimie des Electrolytes et des Nanosystemes Interfaciaux |
|
| 11:50 - 12:10 |
› High-throughput solvation free energies by molecular density functional theory and machine learning - Sohvi Luukkonen, Maison de la Simulation |
|
|
12:10 - 13:40
|
Lunch (Restaurant) |
|
|
13:40 - 14:30
|
Phase separation and nucleation: from frustration to control (Conference Room) - Pr. K. Wynne |
|
|
14:30 - 15:50
|
Solvate (Conference Room) - Denis Morineau |
|
| 14:30 - 14:50 |
› Molecular origin of water dynamics acceleration or slowdown in aqueous ionic solutions - Guillaume Stirnemann, IBPC - Damien Laage, Ecole Normale Superieure |
|
| 14:50 - 15:10 |
› Study of water distribution in real food products: molecular scale heterogeneities highlight by glass transitions. - S. Masavang |
|
| 15:10 - 15:30 |
› TOLUENE/BUTANOL BINARY SOLVENTS CONFINED IN PERIODIC ORGANOSILICATES: NEW INSIGHT FROM NEUTRON DIFFRACTION STUDIES. - Aicha Jani, Institut de Physique de Rennes |
|
| 15:30 - 15:50 |
› Solvation of noble metals surfaces in water by a local-surface/water forcefield - Paul Clabaut, Univ Lyon, Ecole Normale Supérieure de Lyon, CNRS Université Lyon 1, Laboratoire de Chimie |
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