Dipartimento di Chimica Fisica, Università di Venezia, Calle Larga S. Marta DD2137, I-30123 Venezia, Italy.
J Chem Phys. 2009 Nov 7;131(17):174114. doi: 10.1063/1.3256002.
We study the thermodynamic and structural properties of a simple, one-patch fluid model using the reference hypernetted-chain (RHNC) integral equation and specialized Monte Carlo simulations. In this model, the interacting particles are hard spheres, each of which carries a single identical, arbitrarily oriented and attractive circular patch on its surface; two spheres attract via a simple square-well potential only if the two patches on the spheres face each other within a specific angular range dictated by the size of the patch. For a ratio of attractive to repulsive surface of 0.8, we construct the RHNC fluid-fluid separation curve and compare with that obtained by Gibbs ensemble and grand canonical Monte Carlo simulations. We find that RHNC provides a quick and highly reliable estimate for the position of the fluid-fluid critical line. In addition, it gives a detailed (though approximate) description of all structural properties and their dependence on patch size.
我们使用参考超网链(RHNC)积分方程和专门的蒙特卡罗模拟研究了一种简单的单补丁流体模型的热力学和结构性质。在这个模型中,相互作用的粒子是硬球,每个球的表面都带有一个相同的、任意取向的、有吸引力的圆形补丁;只有当两个球上的两个补丁在由补丁大小决定的特定角度范围内彼此面对时,两个球才会通过简单的方阱势相互吸引。对于吸引力与排斥力表面的比值为 0.8,我们构建了 RHNC 流体-流体分离曲线,并与 Gibbs 系综和正则蒙特卡罗模拟得到的结果进行了比较。我们发现 RHNC 为流体-流体临界线的位置提供了快速且高度可靠的估计。此外,它还对所有结构性质及其对补丁大小的依赖性进行了详细(尽管是近似的)描述。