...
首页> 外文期刊>The Journal of Chemical Physics >Hard sphere perturbation theory for fluids with soft-repulsive-core potentials
【24h】

Hard sphere perturbation theory for fluids with soft-repulsive-core potentials

机译:具有软排斥核势的流体的硬球摄动理论

获取原文
获取原文并翻译 | 示例
           

摘要

The thermodynamic properties of fluids with very soft repulsive-core potentials, resembling those of some liquid metals, are predicted with unprecedented accuracy using a new first-order thermodynamic perturbation theory. This theory is an extension of Mansoori-Canfield/Rasaiah-Stell (MCRS) perturbation theory, obtained by including a configuration integral correction recently identified by Mon, who evaluated it by computer simulation. In this work we derive an analytic expression for Mon's correction in terms of the radial distribution function of the soft-core fluid, g_0(r), approximated using Lado's self-consistent extension of Weeks-Chandler-Andersen (WCA) theory. Comparisons with WCA and MCRS predictions show that our new extended-MCRS theory outperforms other first-order theories when applied to fluids with very soft inverse-power potentials (n <=6), and predicts free energies that are within 0.3kT of simulation results up to the fluid freezing point.
机译:使用新的一阶热力学扰动理论以前所未有的精度预测了具有非常软的排斥核势的流体的热力学特性,其准确性达到了前所未有的水平。该理论是Mansoori-Canfield / Rasaiah-Stell(MCRS)摄动理论的扩展,它包括最近由Mon识别的构型积分校正,后者通过计算机仿真对其进行了评估。在这项工作中,我们根据软核流体的径向分布函数g_0(r)推导了Mon校正的解析表达式,该表达式使用Lado的Weeks-Chandler-Andersen(WCA)理论的自洽扩展近似。与WCA和MCRS预测的比较表明,当将新的扩展MCRS理论应用于具有非常弱的逆功率势(n <= 6)的流体时,其性能优于其他一阶理论,并且预测的自由能在模拟结果的0.3kT之内直至流体凝固点。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号