PhD studentship, Statistical Field Theory for Supercritical Fluids, LPCT, Nancy, France (Deadline: 09.07.2025)
PhD studentship in Statistical Field Theory for Supercritical Fluids, LPCT, Nancy, France
Contact: Dr. Antoine Carof, Laboratoire de Physique et Chimie Théoriques, Nancy, France (antoine.carof@univ-lorraine.fr)
Keyword: Statistical physics, physical chemistry, molecular dynamics, supercritical fluid, confinement
Description of the project: Our research project aims to understand the thermodynamic and structural properties of the supercritical CO2 (scCO2) in a complex environment. The scCO2 is a common fluid in different technologies, in particular for the development towards more environmentally friendly industrial processes. For example, industrial CO2 emission could be captured directly at the industrial sites and stored in geological reservoirs. To assess the validity of this strategy, we need to elucidate the structure and the thermodynamics of the scCO2 within these multiscale reservoirs. In our group, we are developing the classical density functional theory (cDFT), a new theoretical and simulation tool to study the properties of scCO2 in such a complex environment. The cDFT is a powerful statistical field theory based on the molecular density, which gives (theoretically) the same results as molecular dynamics simulations, but at a cost at least 10,000 times smaller! We propose here to implement this strategy to evaluate the properties of scCO2 in confinement with different size, shape and interfacial properties. The results will be compared with molecular dynamics simulations, to assess the success of the cDFT. In a second time, we aim to extend the cDFT strategy for several pressures and temperatures, allowing to explore the impact of the thermodynamic conditions on the confinement / solvation properties, especially in the near-critical region. The last challenge would be to include co-solvent in the cDFT framework.
Applicant’s profile: Highly motivated students holding a Master’s degree in physical chemistry, theoretical chemistry, physics, or equivalent are strongly encouraged to apply for this post. Strong interest in scripting (e.g., Python, Fortran) and good written and oral communication skills are expected.
Work context: The PhD will take in place at the LPCT. The LPCT studies cover a wide range of topics, from the equilibrium and non-equilibrium dynamics of complex systems – a major issue in contemporary physics and chemistry The LPCT is an equal opportunity laboratory with a working environment actively promoting equality, diversity, and inclusion.
Funding: We acknowledge funding from the Agence Nationale de la Recherche (ANR BAC2MOL). The salary is fixed according to the national policy for PhD salaries in France (about 38k€/year, gross salary). The position gives access to the French Social Security system. An additional grant of 15 k€ will be provided to the PhD student for attending conferences, international mobility, small supplies.
How to apply: send an e-mail to Antoine Carof (antoine.carof@univ-lorraine.fr)
