PhD Position Available in LIPhy (Filled)

Update. The offer has now expired, and the selection process has moved to the next step.

Scope. With the goal to reach carbon neutrality by 2050, direct air capture (DAC) of CO2 from wet flue gases is one brick of the carbon mitigation strategy – especially with the next generation of solid porous sorbents based on Metal-Organic Frameworks (MOF). While thermodynamics of the CO2 capture is well documented in the literature, little is known about molecular diffusion and transport properties in MOF angstropores (in particular, in the presence of environmental humidity). Also, diffusion through pore scales of the applicative sorbing medium, ranging from nanopores (pore diameter ~nm) to macropores (> 50 nm) and beyond remain open. In order to fill the gap and gain insight into multiscale transport properties and try to figure CO2 capture optimization through MOF based sorbents, we ambition to develop a multiscale approach based on a lattice model fed by molecular simulations.

In more detail, the objective of this PhD proposal is two-fold. i. Using molecular simulations [e.g. Magnin et al. J. Phys. Chem. C 2022], we aim to unravel the molecular phenomena that govern the thermodynamic and kinetic mechanisms when capturing CO2 using a multi-scale porous material. With this first aspect, we aim to rationalize the use of nanoporous materials for practical engineering processes by developing a robust and general methodology to link physico-chemical properties at different scales. ii. Using a bottom-up strategy, we will upscale the results obtained using atomistic simulations to mimic phase separation and transport of CO2/N2/H2O mixtures at the macroscale. To do so, a simple yet realistic lattice model [Botan et al. Phys. Rev. E 2015], which can be seen as a pore network model accounting for the change of the local thermodynamic/transport properties in a kinetic engineering process (e.g. Pressure Swing Adsorption), will be used.

Potential candidate. The PhD candidate should have a background in physics, physical chemistry/chemical physics or materials science. He/she should also have some experience in scientific programming and a background in statistical mechanics (including if possible Monte Carlo or/and Molecular Dynamics).

Practical aspects. The position is available starting January 2024 and lasts for 36 months. The PhD student will work under the supervision of Benoit Coasne/Simon Gravelle (LIPhy, Grenoble) and Yann Magnin (CSTJF, Pau). He/she will be located at LIPhy in Grenoble, France but several short stays in CSTJF in Pau, France will be planned. Applicants should provide a CV, a letter of motivation and the names and email addresses of 2 or 3 references to:

• Yann Magnin (yann.magnin at totalenergies.com)
• Benoit Coasne (benoit.coasne at univ-grenoble-alpes.fr)
• Simon Gravelle (simon.gravelle at univ-grenoble-alpes.fr)

More information:

• https://benoitcoasne.github.io/ (Coasne’s research group website)
• https://www.yann-magnin.fr/ (research website)