...
首页> 外文期刊>The Journal of Chemical Physics >A density-functional theory study of the confined soft ellipsoid fluid
【24h】

A density-functional theory study of the confined soft ellipsoid fluid

机译:密闭椭球形流体的密度泛函理论研究

获取原文
获取原文并翻译 | 示例
           

摘要

A system of soft ellipsoid molecules confined between two planar walls is studied using classical density-functional theory.Both the isotropic and nematic phases are considered.The excess free energy is evaluated using two different Ansatze and the intermolecular interaction is incorporated using two different direct correlation functions (DCF's).The first is a numerical DCF obtained from simulations of bulk soft ellipsoid fluids and the second is taken from the Parsons-Lee theory.In both the isotropic and nematic phases the numerical DCF gives density and order parameter profiles in reasonable agreement with simulation.The Parsons-Lee DCF also gives reasonable agreement in the isotropic phase but poor agreement in the nematic phase.
机译:利用经典的密度泛函理论研究了一个封闭在两个平面壁之间的软椭球分子系统,同时考虑了各向同性和向列相,利用两种不同的Ansatze评估了多余的自由能,并使用两种不同的直接相关性将分子间的相互作用纳入其中函数是DCF的函数。第一个是通过对大体积软椭球体流体的模拟获得的数值DCF,第二个是从Parsons-Lee理论中获得的。 Parsons-Lee DCF在各向同性阶段也给出了合理的一致性,但在向列相中给出了较差的一致性。

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