M2 PVC Degradation Modeling Intern

IFP Energies Nouvelles Group; Rueil-Malmaison; On-site; EUR 10,000 - 13,000; Full time

Benefits offered by this job

Supervised by experienced team

Location in Rueil-Malmaison

Job summary

IFP Energies Nouvelles Group seeks an M2-level intern to study PVC degradation at 200 °C, focusing on solvent effects and dehydrochlorination mechanisms using molecular modelling.

The project includes literature surveys, reference data generation with DFT, training or validating ML potentials, and MD simulations to explore reaction pathways and kinetics. A final scientific report will summarize findings.

Qualifications

• M2 level in physical-chemistry or theoretical chemistry.
• Experience with DFT and MD is a plus.
• Proficiency in Python and Linux.

Responsibilities

• Conduct literature survey on PVC degradation and dehydrochlorination.
• Generate reference data (energies, barriers, structures) using DFT.
• Test and train ML potentials against the dataset.
• Run 200 °C MD simulations with MLP to study solvent effects.
• Analyze trajectories and extract observables; write a report.
• Validate simulations against experimental data.

Skills

Python

Linux

Data handling

Scientific communication

Analytical mindset

Autonomy

Education

Master 2 in Physical Chemistry

Tools

VASP

ORCA

Gaussian

LAMMPS

ASE

OpenMM

Job description

IFP Energies Nouvelles Group seeks an M2-level intern to study PVC degradation at 200 °C, focusing on solvent effects and dehydrochlorination mechanisms using molecular modelling.

The project includes literature surveys, reference data generation with DFT, training or validating ML potentials, and MD simulations to explore reaction pathways and kinetics. A final scientific report will summarize findings.