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Propriétés thermophysiques des fluides moléculaires

Permanents : Pierre-Arnaud Artola (MC), Van-Oanh Nguyen-Thi (MCF), Bernard Rousseau (DR).

We are interested in structural, thermodynamics and transport properties in organic and aqueous fluids using molecular modelling (Monte Carlo and Molecular Dynamics) at atomistic and mesoscopic levels. Below are typical questions that we address (see included references for more details) :

Structural properties : How do specific interactions (hydrophilic, hydrophobic) lead to nano-structuration of fluids ? What is the influence of such structures on thermodynamic and transport properties ?

Force fields for mesoscopic scale : Describing matter at the mesoscopic level requires a Langevin-type dynamic and both conservative and dissipative forces. We develop approaches to derive forces from atomistic models (bottom-up approach).

Non equilibrium thermodynamics : How does a multicomponent mixture behave in a thermal gradient ? Can we predict separation ratio and transport coefficients from simple models and/or molecular modelling ?

Mechanical properties of heterogeneous materials : Semi-crystalline polymers exhibit both amorphous (or glassy) and crystalline regions with different mechanical properties. In this problem, typical length scales are of a few nanometers. How can we describe and characterize such objects at the atomistic level ?

Code development : We have developed for several years two molecular modelling software, the GIBBS code (Monte Carlo) and the NEWTON code (Molecular and Dissipative Dynamics). Both codes are maintained and optimized by J.-M. Teuler.