title: Pair Potential That Reproduces the Shape of Isochrones in Molecular Liquids.
abstract: Many liquids have curves (isomorphs) in their phase diagrams along which structure, dynamics, and some thermodynamic quantities are invariant in reduced units. A substantial part of their phase diagrams is thus effectively one dimensional. The shapes of these isomorphs are described by a material-dependent function of density, h(ρ), which for real liquids is well approximated by a power law, ρ(γ). However, in simulations, a power law is not adequate when density changes are large; typical models, such as Lennard-Jones liquids, show that γ(ρ) ≡ d ln h(ρ)/d ln ρ is a decreasing function of density. This article presents results from computer simulations using a new pair potential that diverges at a nonzero distance and can be tuned to give a more realistic shape of γ(ρ). Our results indicate that the finite size of molecules is an important factor to take into account when modeling liquids over a large density range.
authors: "Glass and Time", IMFUFA, Department of Science and Environment, Roskilde University , P.O. Box 260, DK-4000 Roskilde, Denmark.|Laboratório de Espectroscopia Molecular, Chemistry Institute, University of São Paulo , CP 26077, CEP 05513-970 São Paulo, SP, Brazil.
authors: Arno A
authors: AA
authors: Veldhorst
authors: "Glass and Time", IMFUFA, Department of Science and Environment, Roskilde University , P.O. Box 260, DK-4000 Roskilde, Denmark.
authors: Thomas B
authors: TB
authors: Schrøder
authors: "Glass and Time", IMFUFA, Department of Science and Environment, Roskilde University , P.O. Box 260, DK-4000 Roskilde, Denmark.
authors: Jeppe C
authors: JC
authors: Dyre