Department of Physics, Lehigh University, Bethlehem, Pennsylvania 18015, USA.
J Chem Phys. 2016 Dec 7;145(21):214904. doi: 10.1063/1.4969074.
We employ Gibbs-ensemble Monte Carlo computer simulation to assess the impact of shape anisotropy and particle interaction anisotropy on the phase behavior of a colloidal (or, by extension, protein) fluid comprising patchy ellipsoidal particles, with an emphasis on critical behavior. More specifically, we obtain the fluid-fluid equilibrium phase diagram of hard prolate ellipsoids having Kern-Frenkel surface patches under a variety of conditions and study the critical behavior of these fluids as a function of particle shape parameters. It is found that the dependence of the critical temperature on aspect ratio for particles having the same volume can be described approximately in terms of patch solid angles. In addition, ordering in the fluid that is associated with particle elongation is also found to be an important factor in dictating phase behavior.
我们采用吉布斯系综蒙特卡罗计算机模拟来评估形状各向异性和粒子相互作用各向异性对胶体（或扩展到蛋白质）液的相行为的影响，重点是临界行为。更具体地说，我们在各种条件下获得了具有 Kern-Frenkel 表面斑块的硬长椭球体的流体-流体平衡相图，并研究了这些流体的临界行为作为粒子形状参数的函数。结果发现，对于具有相同体积的粒子，临界温度对纵横比的依赖性可以用斑块固体角度来近似描述。此外，还发现与粒子伸长相关的流体有序也是决定相行为的一个重要因素。
