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Fluids mechanics and complex environments (PLMC)

General presentation

Research topics - Goals
Theoretical studies in condensed matter physics: simple liquids, colloidal dispersions, metallic alloys.
Determination of the macroscopic properties from microscopic models, for facilitating the study of specific situations:
- by providing the theoretical tools
- identifying the dominent phenomena, relevant parameters, etc.
Main properties considered: static and dynamic structure, phase transitions, non-ergodic states.

Models - Methods
- Statistical mechanics of systems of interacting particles:
- Semi-analytic (Perturbation, integral equations, density fonctional theory)
- Monte-Carlo and Molecular Dynamics simulation
classical: effective interactions with model or semi-empirical potentials
Ab-initio: potential energy surface from DFT electronic structure calculation.
 

Examples

• Mixture of several atomic species for simulating a metallic glass by ab-initio molecular dynamics.

Total radial distribution function of amorphous Cu60Ti20Zr20 at T=300K.




• Density autocorrelation function in the Kob-Andersen mixture of Lennard-Jones particles from a modified mode coupling theory





• Binary mixture with short-range repulsin and dipolar interactions for modeling a confined colloidal dispersion in an external field



The 2D density-composition profiles form MD simulation.