Editing Computation of phase equilibria
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* The simulation results in the two phase region will depend dramatically on the system size (calculations with different number of particles become convenient to check the quality of the phase equilibria results) | * The simulation results in the two phase region will depend dramatically on the system size (calculations with different number of particles become convenient to check the quality of the phase equilibria results) | ||
== Direct simulation of the two phase system== | == Direct simulation of the two phase system== | ||
Direct simulation of the two phase system was first implemented by Abraham <ref>[http://dx.doi.org/10.1103/PhysRevB.23.6145 Farid F. Abraham "Two-dimensional melting, solid-state stability, and the Kosterlitz-Thouless-Feynman criterion", Physical Review B '''23''' pp. 6145-6148 (1981)]</ref>. | Direct simulation of the two phase system was first implemented by Abraham <ref>[http://dx.doi.org/10.1103/PhysRevB.23.6145 Farid F. Abraham "Two-dimensional melting, solid-state stability, and the Kosterlitz-Thouless-Feynman criterion", Physical Review B '''23''' pp. 6145-6148 (1981)]</ref>. | ||
It has since been applied to the [[Lennard-Jones model]] <ref>[http://dx.doi.org/10.1063/1.1474581 James R. Morris and Xueyu Song "The melting lines of model systems calculated from coexistence simulations", Journal of Chemical Physics '''116''' 9352 (2002)]</ref> | It has since been applied to the [[Lennard-Jones model]] <ref>[http://dx.doi.org/10.1063/1.1474581 James R. Morris and Xueyu Song "The melting lines of model systems calculated from coexistence simulations", Journal of Chemical Physics '''116''' 9352 (2002)]</ref> | ||
and [[water]] | and [[water]] | ||
<ref>[http://dx.doi.org/10.1063/1.2183308 Ramón García Fernández, José L. F. Abascal, and Carlos Vega "The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface", Journal of Chemical Physics '''124''' 144506 (2006)]</ref>. | <ref>[http://dx.doi.org/10.1063/1.2183308 Ramón García Fernández, José L. F. Abascal, and Carlos Vega "The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface", Journal of Chemical Physics '''124''' 144506 (2006)]</ref>. | ||
== Gibbs ensemble Monte Carlo for one component systems== | == Gibbs ensemble Monte Carlo for one component systems== | ||
The [[Gibbs ensemble Monte Carlo]] method is often considered as a smart variation of the standard canonical ensemble procedure (See <ref>[http://dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]</ref>). | The [[Gibbs ensemble Monte Carlo]] method is often considered as a smart variation of the standard canonical ensemble procedure (See <ref>[http://dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]</ref>). | ||
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temperature. The symmetry in the interactions can be exploited to simplify the calculation of phase diagrams. | temperature. The symmetry in the interactions can be exploited to simplify the calculation of phase diagrams. | ||
== See also== | == See also== | ||
*[[Gibbs-Duhem integration]] | *[[Gibbs-Duhem integration]] | ||
==References== | ==References== | ||
<references/> | <references/> | ||
[[category: computer simulation techniques]] | [[category: computer simulation techniques]] |