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采用分子动力学方法,研究了二元氩氪混合物的气液相变特性.根据氩分子和氪分子特点,采用Lennard-Jones势能函数表征分子间的相互作用,基于Leap-frog积分方法获得粒子运动速度和位移,使用周期性边界条件,编制了分子动力学程序.首先模拟了纯质氩的气液共存系统特性,给出了不同温度下的气液相密度分布,并与实验结果进行对比,发现计算结果与实验结果符合得很好,证明了本文方法的正确性.接着模拟了氩氪混合物的气液共存系统,预测了不同温度和不同组分初始浓度对平衡时混合物性质的影响,给出了平衡后气液相中组分百分比和密度分布等性质,研究结果对精馏等工艺过程具有较好的理论指导作用.
Abstract：The molecular dynamics simulation method was adopted in the present work to study the vapor-liquid phase transition properties of Argon-Krypton binary mixture.According to the feature of Argon and Krypton molecules,the Lennard-Jones potential was used to characterize the interaction between molecules.The present program was based on the periodic boundary condition and leap-frog integration method,which was designed to obtain the velocity and location of every molecule.The method was first verified with experimental data,and excellent agreement between them was achieved.The characteristics of vapor-liquid coexisting system of pure Argon were then analyzed and the effect of temperature was analyzed.The liquid density decreased with the increase of temperature,while the vapor density increased.The characteristics of vapor-liquid system of Argon-Krypton mixture were then studied.The effect of temperature and the initial component concentration on equilibrium species concentration are discussed in detail.
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基本信息:
DOI：
中图分类号:O642.4
引用信息:
[1]余霞,包福兵,毛志红.二元混合物气液相变特性的分子动力学研究[J].中国计量学院学报,2012,23(03):289-294+314.
基金信息:
国家重点基础研究发展计划(973计划)(No.2011CB706501);; 国家自然科学基金资助项目(No.10902104)