RR1: High-throughput (HT) screening & Rationalization of porous materials for selective VOC adsorption

Project Title: High-throughput (HT) screening & Rationalization of porous materials for selective VOC adsorption  (WP1).

Host Institution: CNRS-Montpellier

Country: France

Supervisors: Prof. G. Maurin (CNRS-Montpellier); Secondary Supervisors: Prof. V. Van Speybroeck (UGENT), Stan van Gisbergen (SCM).

Objectives:

• HT screening of the IZA (zeolites) and CoreMOF 2019 (MOFs) databases using Monte Carlo simulations to identify the porous materials.
• QSPR analysis of the so-created database using advanced statistical tools (ANN, etc.)
• In silico design of novel MOFs with improved VOC adsorption performances assembling the key features identified in the previous step using an automated assembly of structure building units (AASBU) approach (case of MOF).

Short Description of Work & Expected Results:

• Creation of an unprecedented database listing the adsorption performances of porous materials with respect to VOCs
• Establishment of structure-adsorption property relationships using advanced statistical tools
• Prediction of novel porous materials with improved adsorption performances

Planned secondment(s):

• Host: UGENT, Prof. V. Van Speybroeck, Timing: year 2, Length: 6 months, Topic: Derivation of Accurate Force fields
• Host: SCM, Stan van Gisbergen, Timing: year 2, Length 2-3 months, Topic: Contributing to simulation software in a non-academic setting

Enrolment in Doctoral degree(s): Univ. Montpellier & UGENT

Candidate requirements: 

• We are looking for a computational scientist with a good background in atomistic classical molecular simulations (Monte Carlo & Molecular Dynamics) and thermodynamics applied to material science.
• Very good skills in programing are also appreciated.

Recruited researcher: Sabrina Grigoletto