RR2: Characterisation of adsorption and dielectric and refractive index response of MOFs and zeolites
Project Title: Characterisation of adsorption and dielectric and refractive index response of MOFs and zeolites (WP1)
Host Institution: Ghent University
- Accurate prediction of adsorption isotherms and selectivity of nanoporous materials towards various VOCs
- Accurate prediction of the dielectric constants and refractive index of nanoporous materials loaded with VOCs
Short Description of Work & Expected Results:
- Construction of accurate material specific force fields (FFs) and/or ab initio trained machine learning potentials (MLPs) for 50 of the most promising materials for each VOC as identified by CNRS-Montpellier
- Use these FFs/MLPs for the simulation of single- and multicomponent isotherms for the most promising 50 materials for each VOC identified by CNRS-Montpellier
- Calculation of the dielectric constant and refractive index response for the 10 most promising materials for each VOC identified as function of their guest (VOC/water) loading using ab initio techniques such as DFT
- Host: CNRS-Montpellier, Prof. G. Maurin, Timing: year 1, Length: 6 months, Topic: High-throughput screening
- Host: SCM, Stan van Gisbergen, Timing: year 2, Length 2-3 months, Topic: Contributing to simulation software in a non-academic setting
- We are looking for a computational scientist with a good background in atomistic molecular simulations, quantum mechanics, statistical physics and thermodynamics applied to material science.
- Experience with molecular simulation software (LAMMPS, DLPOLY, RASPA, Gaussian, VASP, CP2K, …) and coding (Python, C, …) is an advantage.
- You have a pro-active working style, the willingness to look beyond the borders of your own discipline and a strong motivation to work in a multidisciplinary team. You are highly motivated to become an independent researcher.
- You have excellent communication skills and have a strong motivation to collaborate with other researchers, within the CMM, the SENNET consortium and our networks.
- You have or will soon obtain a master’s degree of a university or international equivalent in the field of Chemistry, Chemical Engineering, Physics, Physical Engineering or a related field
Recruited researcher: Aparajita Ghosh