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

Research output: Contribution to journalArticlepeer-review

43 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 languageEnglish (US)
Pages (from-to)10733-10743
Number of pages11
JournalJournal of Chemical Physics
Volume113
Issue number23
DOIs
StatePublished - Dec 1 2000

ASJC Scopus subject areas

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

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