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

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

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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
Publication statusPublished - Aug 22 2005

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ASJC Scopus subject areas

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

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