Melting temperature of ice I h calculated from coexisting solid-liquid phases

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Article number036101
Journal / PublicationJournal of Chemical Physics
Volume123
Issue number3
Publication statusPublished - 2005
Externally publishedYes

Abstract

Melting temperature (T m) of ice I h was computed from solid-liquid phases using two-phase existence method. A pure solid phase with a given lattice structure was equilibrated via molecular-dynamics (MD) simulation using the isobaric-isothermal ensemble. The liquid phase was cooled to the temperature T, the same as the initial temperature set for the solid phase, and was equilibrated. The predictor-corrector algorithm was applied to solve the equations of motion, for which the MD time step of 1.0 fs was chosen.

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Citation Format(s)

Melting temperature of ice I h calculated from coexisting solid-liquid phases. / Wang, J.; Yoo, S.; Bai, J. et al.
In: Journal of Chemical Physics, Vol. 123, No. 3, 036101, 2005.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review