Conference in French : Molecular dynamics simulations: a numerical microscope to probe matter at the atomic scale
by Rodolphe VUILLEUMIER
4 February 2019 - 4 February 2019
France
Abstract:
In many fields, numerical simulations have opened a third avenue in between the theoretical and the experimental approaches. This is particularly true in the field of chemistry and material science. Molecular dynamic simulations have brought a new picture of the structure and dynamics at the atomic scale of systems as diverse as liquids, water in particular, biological systems, materials etc., sometimes even revising the very notion of chemical species involved. In this talk, we will first shortly describe the basics of molecular dynamic simulations and we will then discuss some of its applications to which we have contributed, aqueous solutions and geological systems more especially. Finally, we will also discuss the current work aiming at reaching new boundaries.
References:
D. Corradini, Fr.-X. Coudert, R. Vuilleumier, Carbon dioxide transport in molten calcium carbonate occurs through oxo-Grotthuss mechanism via pyrocarbonate anion, DOI : 10.1038/NCHEM. 2450(2016) - 7 pp
A. Scherrer, F. Agostini, D. Sebastiani, E.K.U. Gross, R. Vuilleumier, On the mass of atoms in molecules : Beyond the Born-Oppenheimer approximation, DOI : 10.1103/PhysRevX. 7.031035(2017) - 23 pp
In many fields, numerical simulations have opened a third avenue in between the theoretical and the experimental approaches. This is particularly true in the field of chemistry and material science. Molecular dynamic simulations have brought a new picture of the structure and dynamics at the atomic scale of systems as diverse as liquids, water in particular, biological systems, materials etc., sometimes even revising the very notion of chemical species involved. In this talk, we will first shortly describe the basics of molecular dynamic simulations and we will then discuss some of its applications to which we have contributed, aqueous solutions and geological systems more especially. Finally, we will also discuss the current work aiming at reaching new boundaries.
References:
D. Corradini, Fr.-X. Coudert, R. Vuilleumier, Carbon dioxide transport in molten calcium carbonate occurs through oxo-Grotthuss mechanism via pyrocarbonate anion, DOI : 10.1038/NCHEM. 2450(2016) - 7 pp
A. Scherrer, F. Agostini, D. Sebastiani, E.K.U. Gross, R. Vuilleumier, On the mass of atoms in molecules : Beyond the Born-Oppenheimer approximation, DOI : 10.1103/PhysRevX. 7.031035(2017) - 23 pp