General information
Offer title : M/F Modeling of the adsorption in MOFs (H/F)
Reference : UMR5253-GUIMAU-054
Number of position : 1
Workplace : MONTPELLIER
Date of publication : 01 October 2024
Type of Contract : FTC Scientist
Contract Period : 12 months
Expected date of employment : 1 January 2025
Proportion of work : Full time
Remuneration : from 3021.50€ gross salary
Desired level of education : Niveau 8 - (Doctorat)
Experience required : Indifferent
Section(s) CN : Coordination chemistry, catalysis, interfaces, and processes
Missions
Numerical identification of the best MOF sorbents for the capture of contaminants for indoor air quality control
Activities
Development of force field Monte Carlo and Molecular Dynamics simulations in combination of quantum calculations applied to MOFs. A special attention will be to develop/refine Machine Learning Potential to accurately describe the host/guest interactions
Skills
Expertise in the field of molecular simulation (force field Monte Carlo & Molecular Dynamics) alongside Machine Learning approaches
Work Context
Modelling work in interplay with the experimental exploration of the adsorption properties of the MOFs performed by diverse external collaborations
Constraints and risks
No specific constraints