First-principles molecular-dynamics study of surface disordering of the (0001) face of hexagonal ice

Yves A. Mantz; Franz M. Geiger; Luisa T. Molina; Mario J. Molina; Bernhardt L. Trout

doi:10.1063/1.1323959

First-principles molecular-dynamics study of surface disordering of the (0001) face of hexagonal ice

Yves A. Mantz, Franz M. Geiger, Luisa T. Molina, Mario J. Molina, Bernhardt L. Trout

Chemistry

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19 Scopus citations

Abstract

The Car-Parrinello molecular dynamics simulations of a hexagonal ice model surface were used to study the surface disordering of ice. The classical molecular dynamics studies of this phenomenon were validated by the partial disorder, observed at a simulation temperature of 190 K. The results prove the surface disorder in the ice slab at 30 K below the estimated melting point.

Original language	English (US)
Pages (from-to)	10733-10743
Number of pages	11
Journal	Journal of Chemical Physics
Volume	113
Issue number	23
DOIs	https://doi.org/10.1063/1.1323959
State	Published - Dec 2000

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1323959

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title = "First-principles molecular-dynamics study of surface disordering of the (0001) face of hexagonal ice",

abstract = "The Car-Parrinello molecular dynamics simulations of a hexagonal ice model surface were used to study the surface disordering of ice. The classical molecular dynamics studies of this phenomenon were validated by the partial disorder, observed at a simulation temperature of 190 K. The results prove the surface disorder in the ice slab at 30 K below the estimated melting point.",

author = "Mantz, {Yves A.} and Geiger, {Franz M.} and Molina, {Luisa T.} and Molina, {Mario J.} and Trout, {Bernhardt L.}",

year = "2000",

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AU - Mantz, Yves A.

AU - Geiger, Franz M.

AU - Molina, Luisa T.

AU - Molina, Mario J.

AU - Trout, Bernhardt L.

PY - 2000/12

Y1 - 2000/12

N2 - The Car-Parrinello molecular dynamics simulations of a hexagonal ice model surface were used to study the surface disordering of ice. The classical molecular dynamics studies of this phenomenon were validated by the partial disorder, observed at a simulation temperature of 190 K. The results prove the surface disorder in the ice slab at 30 K below the estimated melting point.

AB - The Car-Parrinello molecular dynamics simulations of a hexagonal ice model surface were used to study the surface disordering of ice. The classical molecular dynamics studies of this phenomenon were validated by the partial disorder, observed at a simulation temperature of 190 K. The results prove the surface disorder in the ice slab at 30 K below the estimated melting point.

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First-principles molecular-dynamics study of surface disordering of the (0001) face of hexagonal ice

Abstract

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