Contact : Dr. Antoine Carof, Laboratoire de Physique et Chimie Théoriques, UMR 7019
54 000 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 fluids in a complex environment. These particular fluids are common 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 in its supercritical state.[1] To assess the validity of this strategy, we need to elucidate the structure and the thermodynamics of the supercritical fluids within these multiscale reservoirs. In our group, we are developing the classical density functional theory (cDFT), a powerful statistical field theory based on the molecular density. The cDFT is based on a minimization process which gives (theoretically) the same results as molecular dynamics simulations, but at a cost at least 10,000 times smaller![2] The key challenge is to construct the best density functional, and in particular its excess contribution. We have already started to build the functional for the supercritical CO2, but for now limited to only one thermodynamic condition.[3] Our project is to extend our functional for several conditions, relying on the statistical physics of (molecular) liquids. According to the PhD student interests, the project can then evolve in different directions: (i) the development of the cDFT in the near-critical region, where the divergence of the correlation functions will require particular treatment; (ii) the extension of cDFT for a mixture of supercritical fluids; or (iii) the applications of the cDFT to evaluate the properties of the supercritical fluids in confinement.
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)
[1] International Energy Agency. CO2 Storage Resources and Their Development; Paris, 2022. [www.iea.org]
[2] Evans, R.; Oettel, M.; Roth, R.; Kahl, G. New Developments in Classical Density Functional Theory. J. Phys.: Condens. Matter 2016, 28 (24), 240401. [doi.org]
[3] Mohamed Houssein, M.; Belloni, L.; Borgis, D.; Ingrosso, F.; Carof, A. Molecular Integral Equations Theory in the near Critical Region of CO2. J. Mol. Liq., 2025, 418. [doi.org]