ESPCI web site
PMMH’s weekly seminar is held every Friday at 11 am (map)
Stéphane Perrard
Etienne Reyssat
Virgile Thiévenaz
PMMH
BARRE CASSAN
BAT A 1ER ETAGE CASE 18
7 QUAI SAINT BERNARD
75005 PARIS
France
Tel : (33) 1 40 79 45 22
Séminaire PMMH - Maximilien Levesque (ENS, Paris)
The one molecule in a sea of others : tackling solvation at the molecular scale
by Maximilien Levesque, laboratoire PASTEUR, Ecole Normale Supérieure
Physical and chemical processes in the liquid and gas phases happen in an embedding medium, a large number of solvent molecules, for instance water, that crowd the environment. To take into account this environment at the molecular scale, several possibilities are offered to in-silico experimentalists :
(i) One can forget about the molecular nature of the solvent : no hydrogen bonding, no crowding effect, etc. These primitive methods focus on macroscopic properties of the solvent like its dielectric permittivity : that's quite crude, but fast and arbitrarily configurable.
(ii) Very precisely, from all-atom simulations like molecular dynamics. Increase the numerical cost by 4 orders of magnitude with respect to solution (i) and you have all the details you want ; If it fits in nowadays computers.
(iii) We will discuss a new paradigm, the molecular density functional theory, and the associated code (MDFT) and startup (FAST). For the same numerical cost as primitive models, our implicit-explicit theory aims at producing, rigorously, the equilibrium properties of all-atom simulations.
The audience is composed of people with rather heterogeneous backgrounds including specialists in solids, fluids, granular flows, statistical physics... so the idea is to keep your talk understandable by people not necessarily working in your field... The seminar time slot runs from 11am to noon so the best is to make the talk last around 45 minutes to leave some time for discussion.
- Séminaires ESPCI-ENS de biophysique
- Séminaires du Département de Physique de l’ENS
- Séminaires du Laboratoire d’Hydrodynamique de l’X
- Séminaire de Mécanique d’Orsay (page web FAST)
- Séminaire de Mécanique d’Orsay (page web LIMSI)
- Séminaire de Mécanique des Fluides de l’Institut Jean le Rond d’Alembert
- Séminaires du laboratoire MSC, Paris VII
- Séminaires Gulliver
Link to cofee seminar (internal, every Thursday)
