Department of Chemical and Biomolecular Engineering, Rice University, 6100 S. Main Houston, Texas 77005, USA.
J Chem Phys. 2012 Sep 14;137(10):104909. doi: 10.1063/1.4751480.
We apply Wertheim's theory to develop an equation of state for one site patchy colloids where the patch can bond multiple times. We allow for the possibility of ring formation without the introduction of empirical parameters and show that for moderate patch coverage the infinite series of chain graphs is well represented by the first two terms. The theory is found to be in excellent agreement with new NVT and NPT Monte Carlo simulations. The approach described here can easily be converted to the form of a density functional theory to describe inhomogeneous patchy colloid systems.
我们应用 Wertheim 的理论来为一个有多个键合位置的单补丁胶体开发状态方程。我们允许在不引入经验参数的情况下形成环，并表明对于中等的补丁覆盖度，链图的无穷级数可以很好地用前两项来表示。理论与新的 NVT 和 NPT 蒙特卡罗模拟结果非常吻合。这里描述的方法可以很容易地转换为密度泛函理论的形式，以描述不均匀的有补丁的胶体系统。
