化学学报 ›› 2000, Vol. 58 ›› Issue (11): 1349-1352. 上一篇    下一篇

研究论文

氯化钠水溶液的monte Carlo分子模拟研究

李春喜;李以圭;杨林昱;陆九芳   

  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

采用MonteCarlo计算机分子模拟方法,研究了氯化钠水溶液在常温和高温情况下粒子的径向分布函数和粒子间各种作用位能的热力学性质。模拟过程采用了NTV正则系综,粒子间的作用能包括离子库仑静电作用,偶极子作用以及色散作用,这些作用构成了电解质溶液的基本框架,模拟结果与微扰理论和平均球近似积分方程理论的预测值进行了比较。

关键词: 氯化钠, 蒙特卡罗模拟, 分子模拟, 微扰论, 径向分布函数, 作用位能, 计算机模拟

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.

Key words: SODIUM CHLORIDE, MONTECARLO SIMULATIONS, PERTURBATION THEORY, RADIAL DISTRIBUTION FUNCTION, COMPUTERIZED SIMULATION

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