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) |
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Article number | 036101 |
Journal | Journal of Chemical Physics |
Volume | 123 |
Issue number | 3 |
DOIs | |
State | Published - 2005 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry