Antoine Carof
- Laboratoire de Physique et Chimie Théoriques (LPCT)
Présentation
Supercritical CO₂ is a highly effective solvent that plays a central role in the development of Green Chemistry and constitutes a relevant thermodynamic state for the storage of excess anthropogenic CO₂ in geological reservoirs. Molecular simulations represent a powerful methodological framework to characterize the microscopic structure of CO₂ in the vicinity of solute molecules of interest (e.g., caffeine) and under conditions of multiscale confinement. These approaches also enable the prediction of thermodynamic properties, such as solvation free energies, albeit at a non-negligible computational cost. Our research aims to develop a new simulation tool capable of rapidly and accurately predicting the solvation and interfacial properties of CO₂. This methodology is based on classical density functional theory, a powerful stat-mech framework that yields both the fluid structure and its thermodynamic properties at a computational cost that is only a fraction of that required by conventional molecular dynamics (MD) simulations. This project is supported by theANR JCJC “BAC2MOL” (2024-2028). XX XX XX Maitre de conférences (Associate professor)Research
Solvation/interface in supercritical CO₂
Solvation dynamics in electrolytes
Fluid structure from liquid-state theoy
Dynamics in chiral liquid
Curriculum Vitae
Present position
Past positions
Education
Group members
Funding
Teaching
Collective Responsabilities
Organistion
Scientific activites
Former group members
Domaines de recherche
Compétences
Publications
Publications
Chapter 6. From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and ApplicationDennis R. Salahub; Dongqing Wei. Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments, Royal Society of Chemistry, pp.172-202, 2021, Theoretical and Computational Chemistry Series, 978-1-83916-178-0. ⟨10.1039/9781839164668-00172⟩ |
|
|
Publisher Correction: Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization2024, pp.3135. ⟨10.1038/s41467-024-47500-4⟩ |
|
|
Correction to “Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC”2022, pp.jacs.2c02709. ⟨10.1021/jacs.2c02709⟩ |
|
|
Modélisation de la relaxométrie RMN pour des ions mono-atomiques quadrupolaires en phase condenséeChimie analytique. Université Pierre et Marie Curie - Paris VI, 2015. Français. ⟨NNT : 2015PA066244⟩ |
|
|
Thermodynamics and Dynamics of Molecular Fluids with Classical Density Functional TheoryTheoretical and/or physical chemistry. Université de Lorraine, 2025 |