首页> 美国卫生研究院文献>The Journal of Chemical Physics >Correctness of certain integral equation theories for core-softened fluids
【2h】

Correctness of certain integral equation theories for core-softened fluids

机译:岩心软化流体某些积分方程理论的正确性

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务,本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文,但由于OA文献来源多样且变更频繁,仍可能出现获取不到、文献不完整或与标题不符等情况,如果获取不到我们将提供退款服务。请知悉。

摘要

Integral equation approaches, based on the Ornstein-Zernike equation, provide a fast way to calculate phase diagrams and thermodynamic properties of systems as opposed to time-consuming and computationally expensive computer simulations. However, when employing integral equations it is necessary to introduce simplifications. The Ornstein-Zernike equation merely relates two unknown functions h(r) and c(r), and another relation (closer) between these two functions is needed. The later function cannot be obtained in a closed form and it is always in some approximations. Various approximations exist with each of its own advantages and disadvantages. In this work we extensively tested hyper-netted chain, Percus-Yevick, Kovalenko-Hirata, and Rogers-Young closure on an interaction model with core-softened potential. Convergence domain was established for each method. We calculated pair distribution functions, pressure, and excess energy. Results were compared with Monte Carlo simulation results and literature data from molecular dynamics simulations.
机译:相对于耗时且计算量大的计算机仿真,基于Ornstein-Zernike方程的积分方程方法提供了一种快速的方法来计算系统的相图和热力学性质。但是,当使用积分方程时,有必要进行简化。 Ornstein-Zernike方程仅涉及两个未知函数h(r)和c(r),并且这两个函数之间还需要另一个关系(更近)。后面的函数不能以封闭形式获得,并且总是近似的。存在各种近似值,各有其优缺点。在这项工作中,我们在具有核心软化潜力的交互模型上广泛测试了超网状链,Percus-Yevick,Kovalenko-Hirata和Rogers-Young闭合。为每种方法建立了收敛域。我们计算了线对分布函数,压力和多余的能量。将结果与蒙特卡洛模拟结果和分子动力学模拟的文献数据进行了比较。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

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