Context: SCA DN-JD project (Doctoral Network - Joint Doctorate). Attractive salary in accordance with the MSCA regulations for Recruited Researchers. The exact (net) salary will be confirmed upon appointment and is dependent on local tax regulations and on the country correction factor (to allow for the difference in cost of living in different EU Member States). The salary includes a living allowance, a mobility allowance and a family allowance (if applicable). The guaranteed PhD funding is for 36 months (i.e. EC funding, additional funding is possible, depending on the local Supervisor, and in accordance with the regular PhD time in the country of origin). In addition to their individual scientific projects, all fellows will benefit from further continuing education, which includes internships and secondments, a variety of training modules as well as transferable skills courses and active participation in workshops and conferences: Project SENNET (https://sennet-project.eu/rr1-high-throughput-ht-screening-rationalization-of-porous-materials-for-selective-cov-adsorption/)

Host Institution: Université Montpellier-CNRS 

Country: France

Supervisors: Prof. G. Maurin (ICGM-Université Montpellier-CNRS): https://scholar.google.com/citations?user=QNfwyjgAAAAJ&hl=en&oi=ao

 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):

• University of Ghent (Belgium), Prof. V. Van Speybroeck, Topic: Derivation of Accurate Force fields

Enrolment in Doctoral degree(s): Université Montpellier & Ghent University (Belgium)

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.
• Good skills in programing are also appreciated.

Applications : email to G. Maurin ([email protected])