Modeling methods

The modeling activities involve several levels of description, which differ according to the timescale to describe.

Analytical and numerical methods are developed in the group to predict the properties of a system of interest.

Each description level is associated with a numerical simulation method of the dynamics of the system:

  • ab initio molecular dynamics on the quantum scale
  • classical molecular dynamics on the atomic scale,
  • Brownian dynamics on the mesoscopic scale (implicit solvent)

In addition, a part of the work of the group has been recently devoted to methodological developments to bridge properly and efficiently one scale to another to obtain a genuine multiscale description of the system.

Last, this group possess an extensive tradition of development of analytical methods of determination of thermodynamic (activity coefficients) and transport properties (self and mutual diffusion coefficients, electric conductivity) in ionic solutions based on the MSA (Mean Spherical Approximation) integral equation.