Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (2): 175-180. Previous Articles     Next Articles

Original Articles

电解质模型流体的MonteCarlo分子模拟

李春喜;田茹;卢贵武;王子镐;汪文川   

  1. 北京化工大学化学工程学院
  • 发布日期:2003-02-15

Monte Carlo Simulation on Model Fluid of Electrolyte Solution

Li Chunxi;Tian Ru;Lu Guiwu;Wang Zihao;Wang Wenchuan   

  1. College of Chemical Engineering,Beijing University of Chemical Technology
  • Published:2003-02-15

A series of radial distribution function, configuration energies and pressure for symmetrical electrolyte model fluid of 1 :1 and 2:2 type under varied conditions were obtained by using Monte Carlo simulation of NVT canonical ensemble. It is of great significance for constructing a new reference fluid of electrolyte solution. The electrolyte solution is represented with a mixture of charged and dipolar hard sphere. The structural orderness and thermodynamic properties of ion-dipole mixture as well as their parameters dependence on temperature, concentration and total density were discussed.

Key words: MONTECARLO SIMULATIONS, ELECTROLYTE, THERMODYNAMIC PROPERTIES

CLC Number: