Thermophysical Properties of Fluids and Materials:
multi-scale modelisation approaches

I am 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 I address (see included references for more details).

Structure

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?
More: Artola (2013)

ForceField

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).
More: Mai (2014), Trément (2014)

NonEquil

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?
More: Artola (2013), Artola (2015)

MechanicalProp

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?
More:Pandiyan,2013

Code development: We have developed for several years the NEWTON code (Conservative and Dissipative Particle Dynamics) and contributed to the GIBBS code (Monte Carlo). Both codes are maintained and optimized by J.-M. Teuler.