Solid-liquid interfacial free energy of water

A molecular dynamics simulation study

Jun Wang, Wai Tang Yuk, Xiao C Zeng

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

The superheating-undercooling hysteresis method and molecular dynamics simulation [Luo et al. Phys. Rev. B 2003, 68, 134206] were applied to estimate solid-liquid interfacial free energy (γ) of model water at ambient pressure. Two models of water were selected, the TIP4P-Ew and TIP5P-Ew, which are the improved TIP4P and TIP5P model (for the use with Ewald technique), respectively. The calculated γ at 1 bar is 37 mJ/m2 for TIP4P-Ew and 42 mJ/m2 for TIP5P-Ew, consistent with a previous direct MD simulation (39 mJ/m2), as well as within the range of measured values (25-44 mJ/m2).

Original languageEnglish (US)
Pages (from-to)1494-1498
Number of pages5
JournalJournal of Chemical Theory and Computation
Volume3
Issue number4
DOIs
StatePublished - Jan 1 2007

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Free energy
Molecular dynamics
free energy
molecular dynamics
Water
Computer simulation
Liquids
liquids
water
superheating
Undercooling
simulation
supercooling
Hysteresis
hysteresis
estimates

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Solid-liquid interfacial free energy of water : A molecular dynamics simulation study. / Wang, Jun; Yuk, Wai Tang; Zeng, Xiao C.

In: Journal of Chemical Theory and Computation, Vol. 3, No. 4, 01.01.2007, p. 1494-1498.

Research output: Contribution to journalArticle

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