From the 1 of 3 linked papers with an AI index.
3 papers
Accurate Solvation Properties in supercritical CO with Molecular Density Functional Theory
Mohamed Houssein Mohamed, Odette Tannous, Camille Muller +4
The paper demonstrates that classical molecular density functional theory can accurately predict solvation free energies and structures of solutes in supercritical CO₂ with much lo…
A Molecular Density Functional Theory of aqueous electrolytic solution
Guillaume Jeanmairet, Luc Belloni, Daniel Borgis
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolyt…
The orientational structure of a model patchy particle fluid: simulations, integral equations, density functional theory and machine learning
Alessandro Simon, Luc Belloni, Daniel Borgis +1
We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral 4-patch fluid (Kern--Frenkel model). Using integral equations, either (i) HNC or (ii) a m…