Structure of the Lennard-Jones liquid estimated from a single simulation

Abstract

Combining the recent Piskulich-Thompson approach [Z. A. Piskulich and W. H. Thompson, J. Chem. Phys. 152, 011102 (2020)] with isomorph theory, the structure of a single-component Lennard-Jones system (LJ) is obtained at an arbitrary state point in almost the whole liquid region of the temperature-density phase diagram from a single simulation. The LJ exhibits two temperature range where the van't Hoff's assumption that energetic and entropic forces are temperature independent is valid. A method to evaluate the structure at an arbitrary state point along an isochore from the knowledge of only structures at two temperatures on the isochore is also discussed. We argue that the structure of any R-simple system obeying van't Hoff's assumption in the whole range of temperatures can be determined in the whole liquid region of phase-diagram from only a single simulation.