Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (09): 799-804.doi: 10.3866/PKU.WHXB19990906

• ARTICLE • Previous Articles     Next Articles

Investigation of Several Water Models by NPT Ensemble Monte Carlo Simulation

Jin Wen-Zheng, Wang Wen-Chuan   

  1. College of Chemical Engineering,Beijing University of Chemical Technology,Beijing 100029
  • Received:1998-12-14 Revised:1999-03-10 Published:1999-09-15
  • Contact: Wang Wen-Chuan

Abstract:

 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.

Key words: Properties of water, NPT ensemble, Ewald method, Potential model, Radial distribution functions