115 citations · 134 across the 7 of their papers we have counts for
7 papers
Excluded volume and molecular field in the Lennard-Jones fluid: a modified first-order perturbation theory
A. Trokhymchuk, V. Hordiichuk, R. Melnyk +1
The equation of state and, more generally, the thermodynamics of the Lennard-Jones fluid have long served as a benchmark problem in the statistical theory of fluids. Among availabl…
Thermodynamic perturbation theory and equation of state developments
I. Nezbeda
An alternative way of utilizing the thermodynamic perturbation theory of Wertheim for the development of equations of state for associating fluid models is presented and detailed f…
Molecular Simulation of Caloric Properties of Fluids Modelled by Force Fields with Intramolecular Contributions: Application to Heat Capacities
William R. Smith, Jan Jirsák, Ivo Nezbeda +1
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has r…
Recent Progress in Molecular Simulation of Aqueous Electrolytes: Force Fields, Chemical Potentials and Solubility
Ivo Nezbeda, Filip Moučka, William R. Smith
Although aqueous electrolytes are among the most important solutions, the molecular simulation of their intertwined properties of chemical potentials, solubility and activity coeff…
Virial expansions and augmented van der Waals approach: Application to Lennard-Jones-like Yukawa fluid
A. Trokhymchuk, R. Melnyk, I. Nezbeda
We argue that recently proposed [Melnyk et al., Fluid Phase Equilibr., 2009, Vol. 279, 1] a criterion to split the pair interaction energy into two parts, one of which is forced to…
Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water
J. Skvor, I. Nezbeda
The problem of a physical relevance (meaning) of percolation in supercritical fluids is addressed considering a primitive model of water. Two different criteria, physical and confi…
Virial coefficients and vapor-liquid equilibria of the EXP6 and 2-Yukawa fluids
J. Krejcí, I. Nezbeda, R. Melnyk +1
Virial coefficients through and the vapor-liquid equilibria for the EXP6 and 2-Yukawa (2Y) fluids have been determined using numerical integrations and Gibbs ensemble s…