Finely discretized lattice simulations of SPC/E water

Carrie S. Lock, Sarvin Moghaddam, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


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
StatePublished - Aug 15 2004

All Science Journal Classification (ASJC) codes

  • General Chemical Engineering
  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


  • Lattice
  • Liquid structure
  • Molecular simulation
  • Water


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