Phase behavior of elemental aluminum using Monte Carlo simulations
Article Abstract:
The thermodynamic properties of Al are calculated for two nonpairwise-additive potentials by using Monte Carlo simulations. The results have shown that the melting point for the embedded-atom model is higher than the experimental value and the embedded-atom (EAM) potential has yielded improved binding energies for smaller clusters, a small fraction of aggregates in the saturated vapor phase, and hence an accurate heat of vaporization and boiling point.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Thermodynamic properties of the Williams, OPLS-AA, and MMFF94 all-atom force fields for normal alkanes
Article Abstract:
A study was conducted to analyze the performance of several all-atom force fields for alkanes. The vapor-liquid phase equilibria for methane, ethane, n-pentane, n-butane and n-octane was determined using configurational-bias Monte Carlo methods in the Gibbs ensemble. Experimental results indicated that the force fields exhibited larger deviations from experimental results for ethane. Findings also showed that the liquid structure was not very helpful in determining parameters between the alkane force fields.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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- Abstracts: Computational study of the structure, dynamics, and photophysical properties of conjugated polymers and oligomers under nanoscale confinement
- Abstracts: Adiabatic nuclear and electronic sampling Monte Carlo simulations in the Gibbs ensemble: application to polarizable force fields for water