Haghmoradi Amin, Wang Le, Chapman Walter G
Chemical and Biomolecular Engineering Department, Rice University, 6100 Main Street, Houston, TX, 77005, USA.
J Phys Condens Matter. 2016 Jun 22;28(24):244009. doi: 10.1088/0953-8984/28/24/244009. Epub 2016 Apr 26.
Wertheim's multi-density formalism is extended for patchy colloidal fluids with two multiple bonding patches. The theory is developed as a density functional theory to predict the properties of an associating inhomogeneous fluid. The equation of state developed for this fluid depends on the size of the patch, and includes formation of cyclic, branched and linear clusters of associated species. The theory predicts the density profile and the fractions of colloids in different bonding states versus the distance from one wall as a function of bulk density and temperature. The predictions from our theory are compared with previous results for a confined fluid with four single bonding association sites. Also, comparison between the present theory and Monte Carlo simulation indicates a good agreement.
韦特海姆的多密度形式理论被扩展到具有两个多重键合斑块的斑状胶体流体。该理论作为一种密度泛函理论来预测缔合非均匀流体的性质。为这种流体推导的状态方程取决于斑块的大小，并且包括缔合物种的环状、支链状和线性簇的形成。该理论预测了密度分布以及处于不同键合状态的胶体分数与到一个壁面的距离的关系，这是作为体密度和温度的函数。我们理论的预测结果与先前针对具有四个单键合缔合位点的受限流体的结果进行了比较。此外，本理论与蒙特卡罗模拟之间的比较表明两者吻合良好。
