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 | |
| State | Published - Aug 22 2005 |
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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 journal › Article
}
TY - JOUR
T1 - Melting temperature of ice I h calculated from coexisting solid-liquid phases
AU - Wang, J.
AU - Yoo, S.
AU - Bai, J.
AU - Morris, James R.
AU - Zeng, X. C.
PY - 2005/8/22
Y1 - 2005/8/22
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=23744465635&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=23744465635&partnerID=8YFLogxK
U2 - 10.1063/1.1950647
DO - 10.1063/1.1950647
M3 - Article
C2 - 16080767
AN - SCOPUS:23744465635
VL - 123
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 3
M1 - 036101
ER -