Molecular dynamics algorithms for systems of particles interacting through discrete or “hard”
potentials are fundamentally different to the methods for continuous or “soft” potential …

The Frenkel line has been proposed as a crossover in the fluid region of phase diagrams
between a “nonrigid” and a “rigid” fluid. It is generally described as a crossover in the …

The Zeno line is the locus of points on the temperature–density plane where the
compressibility factor of the fluid is equal to one. It has been observed to be straight for a …

The generalized continuous multiple step (GCMS) potential is presented in this work. Its
flexible form allows for repulsive and/or attractive contributions to be encoded through …

Abstract We present JeLLyFysh-Version1. 0, an open-source Python application for event-
chain Monte Carlo (ECMC), an event-driven irreversible Markov-chain Monte Carlo …

We apply the irreversible event-chain Monte Carlo (ECMC) algorithm to the simulation of
dense all-atom systems with long-range Coulomb interactions. ECMC is event-driven and …

Two methods for computing the entropy of hard-sphere systems using a spherical tether
model are explored, which allow the efficient use of event-driven molecular-dynamics …

The structural properties of square-shoulder fluids are derived from the use of the rational
function approximation method. The computation of both the radial distribution function and …

The thermodynamics of hard spheres tethered to a Face-Centered Cubic (FCC) lattice is
investigated using event-driven molecular-dynamics. The particle–particle and the particle …

It has been reported that at temperatures above the critical there is no “continuity of liquid
and gas”, as originally hypothesized by van der Waals [1]. Rather, both gas and liquid …