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

J. Wang, S. Yoo, J. Bai, James R. Morris, X. C. Zeng

Research output: Contribution to journalArticle

58 Citations (Scopus)

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.

Original languageEnglish (US)
Article number036101
JournalJournal of Chemical Physics
Volume123
Issue number3
DOIs
StatePublished - Aug 22 2005

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Ice
Melting point
liquid phases
ice
melting
Molecular dynamics
solid phases
Liquids
molecular dynamics
Equations of motion
temperature
equations of motion
Temperature
Computer simulation
predictions
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Melting temperature of ice I h calculated from coexisting solid-liquid phases. / Wang, J.; Yoo, S.; Bai, J.; Morris, James R.; Zeng, X. C.

In: Journal of Chemical Physics, Vol. 123, No. 3, 036101, 22.08.2005.

Research output: Contribution to journalArticle

Wang, J. ; Yoo, S. ; Bai, J. ; Morris, James R. ; Zeng, X. C. / Melting temperature of ice I h calculated from coexisting solid-liquid phases. In: Journal of Chemical Physics. 2005 ; Vol. 123, No. 3.
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