Efficient sampling of ice structures by electrostatic switching

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22 Scopus citations

Abstract

An electrostatic switching procedure is introduced that enables the systematic generation of high-quality ice configurations at various temperatures. Proton disordered ice Ih configurations were generated for the TIP4P water model at temperatures from 50 to 240 K, for the SPC/Fw water model from 100 to 240 K, and for the DC97 water model at 240 K. The resulting configurations were found to properly sample the canonical ensemble. The dielectric constant of ice Ih was determined from the net dipole fluctuation of the ice configurations. The calculated dielectric constant compares favorably with the study by Rick and Haymet [J. Chem. Phys. 2003, 118, 9291]. However, our method gives smaller error bars, especially at lower temperatures. At temperatures above 200 K, a type of hydrogen-bond defect is identified that cannot be categorized as a D or L type defect.

Original languageEnglish (US)
Pages (from-to)6436-6441
Number of pages6
JournalJournal of Physical Chemistry B
Volume112
Issue number20
DOIs
StatePublished - May 22 2008
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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