Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1- and 2-methylnaphthalene

Article Abstract:

The parallelized version of the Gibbs ensemble (PGE) method was implemented in order to predict low-temperature vapor-liquid equilibria 1- and 2-methylnaphthalene modeled by anisotropic united atom potentials. The reason behind the parallelization is to bypass the physical transfer of complex molecules between boxes representing different phases computing the chemical potential in a canonical ensemble for which a number of sophisticated methods are developed.

Naphthalene, Petrochemical Manufacturing, Molecular dynamics, Gibbs' free energy, Chemical properties, Atomic properties, Methyl groups, Methyl compounds

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Vapor-liquid equilibria in five-site (TIP5P) models of water

Article Abstract:

The equilibrium densities and vapor pressures of the five-site models (TIP5P-E) are compared with those of the TIP4P model using the Gibbs ensemble Monte Carlo simulations. The results show that for vapor-liquid equilibria properties, the new model provides only a marginal improvement over the original model and both models are considerably inferior to the TIP4P model.

Monte Carlo method, Monte Carlo methods, Vapor pressure, Vapour pressure

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Accurate computer simulation of phase equilibrium for complex fluid mixtures. Application to binaries involving isobutane, methanol, methyl tert-butyl ether and n-butane

Article Abstract:

A description of a new method, known as the reaction Gibbs ensemble Monte Carlo, which was developed as a computer stimulation of the phase equilibrium properties of multicomponent mixtures.

Research and Development in the Physical, Engineering, and Life Sciences, Chemistry, Chemical research

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