PhD Opening: Simulating Planetary C/H/O Mixtures under Extreme Conditions with Molecular Dynamics and Machine Learning – Sorbonne University, Paris, France
The Laboratoire de Chimie Théorique at Sorbonne Université (Paris) is seeking a PhD candidate to investigate the chemical behavior of C/H/O mixtures under the extreme pressures and temperatures found inside icy giant planets like Uranus and Neptune.
The chemical behavior of water and carbon-bearing compounds under extreme pressures and temperatures shapes planetary interiors and influences the deep carbon cycle. Recent experiments have shown that simple C/H/O substrates can transform into heavy hydrocarbons and nanodiamonds under planetary interior conditions. However, the chemistry governing diamond formation from C/H/O mixtures remains largely unclear, particularly in the later stages of nucleation.
This PhD project aims to elucidate the mechanisms, thermodynamics, and kinetics of these late-stage processes using atomistic simulations that combine ab initio molecular dynamics and machine learning interatomic potentials (MLIPs). These approaches will enable the study of nanodiamond nucleation on nanosecond timescales with ab initio accuracy.
See the team’s latest work in Angewandte Chemie: https://onlinelibrary.wiley.com/doi/full/10.1002/ange.202520364
Supervisors: Alexis Markovits & Flavio Siro Brigiano
Start Date: October 1, 2026.
Deadline: May 11
