arXiv subjects

O. Bernard

Publications and source records attributed to O. Bernard.

2 recordsLinked to original sources

arXiv2021

Relationship between thermodynamic perturbation and scaled particle theories for fused dimers fluids

Various approaches are reviewed that use scaled particle theories to describe dumbbell fluids made of tangent or overlapped hard spheres. Expressions encountered in the literature are written in a form similar to that presented in the thermodynamic perturbation theory introduced by Wertheim for chains and developed in statistical associating fluid theory (SAFT). Analogies and differences observed in these two types of theoretical descriptions allow one to propose alternative theoretical expressions to describe dumbbell fluids with overlapping spheres.

cond-mat.soft↗

arXiv2010

Models of electrolyte solutions from molecular descriptions: The example of NaCl solutions

We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit solvent representation. Effective potentials between ions in solution are calculated to perform perturbation theory calculations, in order to derive the best possible description in terms of charged hard spheres. Applying this method to NaCl solutions yields excellent agreement with the all-atom model, provided ion association is taken into account.

physics.chem-ph↗