Mesoscopic Modelling and Theoretical Chemistry Laboratory (LMCT)

The main topics for the LMCT team concern the study of complex systems, and especially those involved in the separation chemistry. To this end, a multiscale approach is preferred, with a peculiar interest for the modelling at intermediate scales (mesoscopic or nanoscales).

Methods at the intermediate scales are validated by comparison with experiments and molecular modelling results. At long time, the idea is to propose a global vision of the processes. Therefore, each mechanism is integrated to the description scale the most adapted and links between the different elements of the gear are explained.

Such an approach is used in several domains of the separation chemistry. It allows resolving many open problems:

Porous media study, and especially those used in separation chemistry (oxides, porous glasses, etc.). Here, the goal is to obtain the more information as possible from experiments, and to define the underlying physico-chemical mechanisms. Studies are also performed on clays for the deep underground storage.

Liquid – liquid extraction modelling. A "coarse-graining" approach allows for determining the thermodynamics properties in organic and aqueous phases. This method is gradually developed for more complex systems. Microemulsions are also studied in order to determine their thermodynamics properties and their ternary phase diagrams.

From a fundamental point of view, we are studying the electrolyte theory to determine their equilibrium and transport properties. Some applications, not directly linked to the separation chemistry, have been performed. thereby, in the nanotechnology domain, the rule of the ionic noise has been studied and compared to experiments performed using one-electron transistor.