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The Lennard-Jones fluid: an accurate analytic and theoretically-based equation of state
Abstract A new analytic equation of state for the Lennard-Jones fluid is proposed. The equation is based on a perturbed virial expansion with a theoretically defined temperature-dependent reference… Expand
Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice.
The vapor-liquid equilibria of three recently proposed water models have been computed using Gibbs-Duhem simulations. These models are TIP4P/Ew, TIP4P/2005, and TIP4P/ice and can be considered as… Expand
A molecular-based theory for the thermodynamic properties of water
Following the rules set by the molecular theories of fluids, a perturbed form of the Helmholtz free energy for water has been developed. The reference term corresponds to short range water, and is… Expand
Accurate vapour–liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method
Abstract The reaction Gibbs ensemble Monte Carlo (RGEMC) computer simulation method [J. Phys. Chem. B 103 (1999) 10496] is used to predict the vapour–liquid equilibrium (VLE) behaviour of binary… Expand
Hard-sphere radial distribution function again.
- A. Trokhymchuk, I. Nezbeda, J. Jirsák, D. Henderson
- Physics, Medicine
- The Journal of chemical physics
- 18 July 2005
A theoretically based closed-form analytical equation for the radial distribution function, g(r), of a fluid of hard spheres is presented and used to obtain an accurate analytic representation. The… Expand
The Accurate Computer Simulation of Phase Equilibrium for Complex Fluid Mixtures . Application to Binaries Involving isobutene , methanol , MTBE , and n-butane
We have developed a new method, called the Reaction Gibbs Ensemble Monte Carlo (RGEMC) method for the computer simulation of the phase equilibria for multicomponent mixtures, given an intermolecular… Expand
An examination of the five-site potential (TIP5P) for water
Parameterization of the five-site model (TIP5P) for water [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000)] has been examined by several computer simulation methods accounting… Expand
Molecular Force Field Development for Aqueous Electrolytes: 1. Incorporating Appropriate Experimental Data and the Inadequacy of Simple Electrolyte Force Fields Based on Lennard-Jones and Point…
- F. Moučka, I. Nezbeda, William R. Smith
- Chemistry, Medicine
- Journal of chemical theory and computation
- 29 October 2013
It is known that none of the available simple molecular interaction models of aqueous electrolytes based on SPC/E water and their associated force fields are able to reproduce the concentration… Expand
Detection and characterization of structural changes in the hard-disk fluid under freezing and melting conditions.
The fluid of two-dimensional hard disks is investigated over a range of densities by Monte Carlo simulations in order to detect and characterize structural changes which take place when the condition… Expand