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

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

doi:10.1063/1.1950647

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

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

Chemistry

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58 Scopus citations

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 language	English (US)
Article number	036101
Journal	Journal of Chemical Physics
Volume	123
Issue number	3
DOIs	https://doi.org/10.1063/1.1950647
Publication status	Published - Aug 22 2005

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ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Wang, J., Yoo, S., Bai, J., Morris, J. R., & Zeng, X. C. (2005). Melting temperature of ice I _h calculated from coexisting solid-liquid phases. Journal of Chemical Physics, 123(3), [036101]. https://doi.org/10.1063/1.1950647

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10.1063/1.1950647