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Citation: Jin Wen-Zheng, Wang Wen-Chuan. Investigation of Several Water Models by NPT Ensemble Monte Carlo Simulation[J]. Acta Physico-Chimica Sinica, ;1999, 15(09): 799-804. doi: 10.3866/PKU.WHXB19990906 shu

Investigation of Several Water Models by NPT Ensemble Monte Carlo Simulation

1.
College of Chemical Engineering,Beijing University of Chemical Technology,Beijing 100029

Received Date: 14 December 1998
Available Online: 15 September 1999

Five water potential energy models have been investigated in this paper by NPT ensemble Monte Carlo method. The periodic boundary conditions and Metropolis sampling method were used and the long range correction of Ewald between water molecules was considered. The properties such as intermolecular energy, density, pressure etc. and the radial distribution functions (RDFs) of five water potential models were obtained and the results were well fitted with those from literature and experiments.
- Properties of water,
- NPT ensemble,
- Ewald method,
- Potential model,
- Radial distribution functions
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