Application of Wertheim's thermodynamic perturbation theory to dipolar hard sphere chains
Application of Wertheim's thermodynamic perturbation theory to dipolar hard sphere chains
复制标题
韦特海姆热力学微扰理论在偶极硬球链中的应用
DOI：
10.1080/00268979909482832
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发表时间：
1999
影响因子：
1.7
通讯作者：
Walter G Chapman
中科院分区：
文献类型：
--
作者：
Prasanna K. Jog;Walter G Chapman
我们提出了基于分子模拟和统计力学的偶极硬球链理论的结果。我们考虑在交替段上具有偶极子的相切硬球链。状态方程是通过将 Wertheim 缔合流体理论应用于非极性和偶极硬球混合物的总键合极限而获得的。链的状态方程需要作为参考流体的混合物的压缩因子和配对相关函数。计算机模拟表明，垂直于偶极子的非极性和极性硬球之间的分布函数可以用硬球分布函数来近似近似。该结果与平均球近似和参考线性超网络链理论的结果一致。通过这种近似，我们提出了偶极硬球链的状态方程。
We present results from molecular simulation and statistical mechanics based theory for dipolar hard sphere chains. We consider tangent hard sphere chains with dipoles on alternate segments. The equation of state is obtained by applying Wertheim's associating fluid theory in the total bonding limit to a mixture of non-polar and dipolar hard spheres. The equation of state of the chain requires the compressibility factor and pair correlation functions of this mixture which is the reference fluid. Computer simulation shows that the distribution function between the non-polar and polar hard spheres perpendicular to the dipole can be closely approximated by the hard sphere distribution function. This result is consistent with results from the mean spherical approximation and from reference linear hypernetted chain theory. With this approximation we propose an equation of state for dipolar hard sphere chains.