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