Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I h

Ivan Gladich, Martina Roeselová

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

We present a molecular dynamics simulation study in which we determined the melting point of ice I h for the polarizable SWM4-NDP water model (Lamoureux et al., Chem. Phys. Lett., 2006, 418, 245-249) and compared the performance of several popular water force fields, both polarizable and nonpolarizable, in terms of melting temperature, stability and orientational structuring of ice. The simulations yield the melting temperature of SWM4-NDP ice as low as T m = 185 ± 10 K, despite the quadrupole moment of a SWM4-NDP water molecule being close to the experimental gas phase value. The results thus show that the dependence of T m on the molecular quadrupole, observed for the three- and four-site water models, is generally lost if polarization is explicitly included. The study also shows that adding polarizability to a planar three-charge water model increases orientational disorder in hexagonal ice. In addition, analysis of the tetrahedral order in bulk ice reveals a correlation between the pre-existing degree of orientational disorder in ice simulated using different polarizable and nonpolarizable models and the melting temperature of the models. Our findings thus suggest some new considerations regarding the role of polarization forces in a crystalline solid that may guide future development of reliable polarizable water models for ice.

Original languageEnglish
Pages (from-to)11371-11385
Number of pages15
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number32
DOIs
Publication statusPublished - 28 Aug 2012
Externally publishedYes

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Ice
Molecular Dynamics Simulation
Molecular dynamics
ice
molecular dynamics
Water
Computer simulation
Freezing
Melting point
water
simulation
melting
Temperature
quadrupoles
disorders
Polarization
polarization
field theory (physics)
melting points
temperature

ASJC Scopus subject areas

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

Cite this

Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I h . / Gladich, Ivan; Roeselová, Martina.

In: Physical Chemistry Chemical Physics, Vol. 14, No. 32, 28.08.2012, p. 11371-11385.

Research output: Contribution to journalArticle

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