Simulating fluid-crystalline solid equilibria with the Gibbs ensemble

M. B. Sweatman*, N. Quirke

*Corresponding author for this work

Research output: Contribution to conferencePaperpeer-review

Abstract / Description of output

We employ the Gibbs ensemble to simulate gas-liquid-solid equilibrium at the triple-point of a shifted-force Lennard-Jones system. This is made possible by generating an accurate canonical Helmholtz free-energy model of the (defect-free) solid phase. This free-energy model is generated by a single isothermal-isobaric simulation at a pressure not too far from coexistence for which the chemical potential is known. We also discuss the merits of our methods, compared to others in the literature, for simulating crystals in confined geometries.

Original languageEnglish
Number of pages8
Publication statusPublished - 2004
Event2004 AIChE Annual Meeting - Austin, TX, United States
Duration: 7 Nov 200412 Nov 2004


Conference2004 AIChE Annual Meeting
Country/TerritoryUnited States
CityAustin, TX


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