A trimer model for water

doi:10.1063/1.1648301

2004-03-15

M. Girardi

W. Figueiredo

DOI：10.1063/1.1648301

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摘要

En 中文

A statistical model for water is studied, where the molecules are represented by trimers in a triangular lattice. Each atom of a water molecule occupies a single site on the lattice, and the HOH bond angle is assumed to be 120degrees. The molecules can interact via three different potentials: the excluded volume interaction, which prevents two molecules from occupying the same atom site, an attractive potential between any two nearest-neighbor atoms belonging to different molecules (the van der Waals interaction), and the hydrogen bond interaction, which occurs only for a particular orientation and displacement of a pair of molecules. The model is investigated by means of Monte Carlo simulations in the canonical and grand canonical ensembles. The Metropolis and the entropic sampling algorithms are used to obtain the thermodynamics of the system. We find that the entropic sampling prescription is the most efficient algorithm of them, providing information about the entropy and free energy of the system in a straightforward way. The curves for the polarization, number of hydrogen bonds, specific heat, and cumulant of energy were obtained as a function of the temperature and total concentration. In addition, the entropy of the noninteracting version of the model is compared to that of the angular trimers in a square lattice and triangles in a triangular lattice. (C) 2004 Anterican Institute of Physics.

Keyword:

LIQUID WATER

STATISTICAL-MECHANICS

SUPERCOOLED WATER

PHASE-DIAGRAM

SQUARE WATER

ICE

TRANSITIONS

ANOMALIES

THERMODYNAMICS

SIMULATIONS