...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Chemical Physics >Dynamical density functional theory for molecular and colloidal fluids: A microscopic approach to fluid mechanics
【24h】

Dynamical density functional theory for molecular and colloidal fluids: A microscopic approach to fluid mechanics

机译：分子和胶体流体的动态密度泛函理论：流体力学的微观方法

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

In recent years, a number of dynamical density functional theories u0001DDFTsu0002 have been developednfor describing the dynamics of the one-body density of both colloidal and atomic fluids. In thencolloidal case, the particles are assumed to have stochastic equations of motion and theories exist fornboth the case when the particle motion is overdamped and also in the regime where inertial effectsnare relevant. In this paper, we extend the theory and explore the connections between thenmicroscopic DDFT and the equations of motion from continuum fluid mechanics. In particular,nstarting from the Kramers equation, which governs the dynamics of the phase space probabilityndistribution function for the system, we show that one may obtain an approximate DDFT that is angeneralization of the Euler equation. This DDFT is capable of describing the dynamics of the fluidndensity profile down to the scale of the individual particles. As with previous DDFTs, the dynamicalnequations require as input the Helmholtz free energy functional from equilibrium density functionalntheory u0001DFTu0002. For an equilibrium system, the theory predicts the same fluid one-body density profilenas one would obtain from DFT. Making further approximations, we show that the theory may benused to obtain the mode coupling theory that is widely used for describing the transition from anliquid to a glassy state. © 2009 American Institute of Physics. u0003DOI: 10.1063/1.3054633
机译：近年来，已经开发了许多动力学密度泛函理论来描述胶体和原子流体的单体密度的动力学。在胶体情况下，假定粒子具有随机运动方程，并且在粒子运动过阻尼的情况下以及在与惯性效应不相关的状态下都存在理论。在本文中，我们扩展了理论，并探讨了微观DDFT与连续流体力学中的运动方程之间的联系。特别是，从控制系统相空间概率分布函数动力学的克莱默斯方程开始，我们表明人们可以获得近似的DDFT，即欧拉方程的一般化。该DDFT能够描述流体密度分布的动力学，直至单个颗粒的尺度。与以前的DDFT一样，动力学方程需要从平衡密度泛函理论u0001DFTu0002获得亥姆霍兹自由能泛函。对于平衡系统，该理论预测可以从DFT获得相同的流体单体密度分布。进行进一步的近似，我们表明可以利用该理论来获得模式耦合理论，该理论被广泛用于描述从非液态到玻璃态的转变。 ©2009美国物理研究所。 u0003DOI：10.1063 / 1.3054633

著录项

  • 来源
    《Journal of Chemical Physics》 |2009年第1期|p.1-8|共8页
  • 作者

    A. J. Archer;

  • 作者单位

    Department of Mathematical Sciences, Loughborough University, Loughborough,Leicestershire LE11 3TU, United Kingdom;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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