About me

Zeolite crystal

I am a second year PhD student in theoretical chemistry in the Coudert group at Chimie ParisTech.

My thesis topic is the intrusion of liquids in nanoporous materials; the coupling of such intrusion to mechanical properties and deformations; and how to simulate coupled intrusion-deformation using classical methods.

I am using Hybrid Monte-Carlo simulations in the Osmotic ensemble to overcome the limitations of both Monte-Carlo and Molecular Dynamics in the simulation of flexible open systems.