CO2 Capture by Nanoporous Materials: Molecular Simulation and Multiscale Approach

Description of the thesis subject

In order to achieve carbon neutrality by 2050, methods for capturing CO2 from the air using nanoporous materials appear to be a promising solution. In this context, numerical simulation tools provide a better understanding of the molecular phenomena responsible for the thermodynamic and kinetic properties of CO2 in these materials - in particular, to assist in the design of efficient experimental systems. The aim of this PhD thesis is twofold. (1) Using molecular simulations, we propose to identify the microscopic phenomena that govern CO2 adsorption within a nanoporous material. (2) Using a bottom-up strategy, the results obtained from molecular simulations will be used to predict the confinement and transport of CO2/N2/H2O mixtures at a macroscopic scale.

Work environment

The person recruited will work in the Interdisciplinary Physics Laboratory (LiPHY). This laboratory is a joint CNRS - Grenoble-Alpes University unit. The laboratory is located within the university domain of Grenoble. The person recruited will be hosted in the Statistical Physics and Modeling team. The PhD candidate will be cosupervised by Dr. Simon Gravelle (CNRS Researcher, LIPhy) and Dr. Yann Magnin (Total Energies, Research Center in Pau, France). More information on the precise group in which the research will be conducted can be found here: https://benoitcoasne.github.io/

Application website

https://emploi.cnrs.fr/Offres/Doctorant/UMR5588-BENCOA-010/Default.aspx

Keywords

Molecular dynamics, CO2, porous medium, network models, adsorption, transport