作者
Jeffrey R Errington, Athanassios Z Panagiotopoulos
发表日期
1998/9/17
期刊
The Journal of Physical Chemistry B
卷号
102
期号
38
页码范围
7470-7475
出版商
American Chemical Society
简介
A new fixed-point charge potential model for water has been developed, targeting the accurate prediction of the vapor−liquid coexistence properties over a broad temperature range. The model consists of a Buckingham exponential-6 group at the oxygen center and a set of three point charges. The new model was designed primarily to reproduce coexisting vapor and liquid densities, vapor pressures, and critical parameters and secondarily the liquid structure of water at ambient conditions. To obtain an optimum set of intermolecular potential parameters, the Gibbs ensemble and histogram reweighting grand canonical Monte Carlo methods were used to test a large number of models that covered a wide range of parameter space. Recently developed Hamiltonian scaling grand canonical Monte Carlo techniques enabled us to move through parameter space in an efficient manner. Properties of the new model were …
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