### 氯化钠水溶液的monte Carlo分子模拟研究

1. 北京化工大学化学工程学院;清华大学化学工程系.北京(100084)
• 出版日期:2000-11-15 发布日期:2000-11-15

### Study on aqueous solution on NaCl with monte carlo computer simulation

Li Chunxi;Li Yigui;Yang Linyu;Lu Jiufang

1. Qinghua Univ., Dept of Chem Eng.Beijing(100084)
• Online:2000-11-15 Published:2000-11-15

Using Monte Carlo computer simulation, the radial distribution and all kinds of configuration energies among species of aqueous solution of NaCl at ambient and high temperatures were studied. the NTV canonical ensemble is used in the simulation. The interaction pair potentials considered include the coulombic electrostatic interaction, the dipole and the dispersion interactions, which make up the main skeleton of the electrolyte solution. The simulated results are analyzed and compared with those predicted from perturbation theory and integral equationtheory under mean spherical approximation.