TY - JOUR
T1 - Finely discretized lattice simulations of SPC/E water
AU - Lock, Carrie S.
AU - Moghaddam, Sarvin
AU - Panagiotopoulos, Athanassios Z.
N1 - Funding Information:
Funding for this research was provided by the Department of Energy, Office of Basic Energy Sciences (DE-FG0201ER15121). Additional support was provided by ACS-PRF (Grant No. 38165-AC9).
PY - 2004/8/15
Y1 - 2004/8/15
N2 - 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.
AB - 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.
KW - Lattice
KW - Liquid structure
KW - Molecular simulation
KW - Water
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U2 - 10.1016/j.fluid.2004.06.019
DO - 10.1016/j.fluid.2004.06.019
M3 - Article
AN - SCOPUS:4344601324
SN - 0378-3812
VL - 222-223
SP - 225
EP - 230
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
ER -