2 Scopus citations

Abstract

In this work, it is shown that the similarities between discretized and continuum models of water are heavily dependent upon the exact value of the discretization parameter, ζ, defined as the ratio of the Lennard-Jones size parameter σ to the lattice spacing. For example, some discretized models layered into a hexagonal ice-like structure at temperatures up to 550 K. A discretization parameter of ζ = 13 was chosen such that the radial distribution function of the liquid at 298 K for the lattice model closely matched the continuum. This discretized model is capable of reproducing the low-temperature phase diagram with the advantage of significant CPU time savings.

Original languageEnglish (US)
Pages (from-to)225-230
Number of pages6
JournalFluid Phase Equilibria
Volume222-223
DOIs
StatePublished - Aug 15 2004

All Science Journal Classification (ASJC) codes

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

Keywords

  • Lattice
  • Liquid structure
  • Molecular simulation
  • Water

Fingerprint Dive into the research topics of 'Finely discretized lattice simulations of SPC/E water'. Together they form a unique fingerprint.

  • Cite this