| 离子—偶极混合物的MC分子模拟研究 |
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| 引用本文： | 张伟平,李以圭,杨林昱,李总成.离子—偶极混合物的MC分子模拟研究[J].清华大学学报(自然科学版),1996(12). |
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| 作者姓名： | 张伟平 李以圭 杨林昱 李总成 |
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| 作者单位： | 清华大学化学工程学 |
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| 摘 要： | 在综合考虑电解质溶液中各种粒子相互作用的基础上，将电解质溶液简化为带有Ｌｅｎｎａｒｄ－Ｊｏｎｅｓ位能的离子—点偶极子混合物，用ＭｏｎｔｅＣａｒｌｏ分子模拟方法进行了初步模拟计算，对长程力采用了Ｅｗａｌｄ求和方法，得到了混合物的各种位能（离子—离子、离子—偶极、偶极—偶极和ＬＪ短程位能）以及径向分布函数。并考察了体系密度、温度、离子浓度和电荷对体系性质的影响。
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| 关 键 词： | MonteCarlo分子模拟 电解质溶液 非原始模型 离子—偶极混合物 |
Study on ion dipole mixtures by use ofMonte Carlo molecular simulation |
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| Zhang Weiping,Li Yigui,Yang Linyu,Li Zongcheng.Study on ion dipole mixtures by use ofMonte Carlo molecular simulation[J].Journal of Tsinghua University(Science and Technology),1996(12). |
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| Authors: | Zhang Weiping Li Yigui Yang Linyu Li Zongcheng |
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| Institution: | Zhang Weiping,Li Yigui,Yang Linyu,Li Zongcheng Department of Chemical Engineering,Tsinghua University |
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| Abstract: | Based on the interactions of all particles in solution, a mixture of ions and point dipoles as an electrolyte solution is proposed. Various interaction energies and the radial distribution functions in systems at different conditions are obtained by use of Monte Carlo computer simulation method. During the simulation, LJ potentials for all particles and ion ion, ion dipole and dipole dipole interactions are considered. The long range forces are calculated using the Ewald sum technique. The influences of density, temperature, concentration of ions and ion charges on the properties of systems are investigated. |
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| Keywords: | Monte Carlo molecular simulation electrolyte solution non primitive model ion dipole mixture |
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