用Barker-Henderson热力学微扰理论研究Kern-Frenkel模型中的流-流和流-固相变
Fluid-Fluid and Fluid-Solid transitions in the Kern-Frenkel model from Barker-Henderson thermodynamic perturbation theory
摘要：
本文用Barker-Henderson二阶热力学微扰理论研究了片状胶体的Kern-Frenkel模型。该模型描述了一种流体，其中硬球粒子用一个补丁装饰，以便它们通过方阱（SW）势相互作用，如果它们彼此足够接近，并且如果每个粒子上的补丁正确对齐。气-液和流-固两相共存的计算和对比相应的蒙特卡罗模拟结果。我们发现，微扰理论描述相当准确的数值模拟所有的方式从一个完全覆盖的方阱潜力的Janus限制（半覆盖）。在数值数据不可用的区域（从Janus到硬球），该方法提供了临界线位置的估计，可以作为在这些低覆盖率下进一步有效数值工作的指导方针。与其他技术，如积分方程理论的比较，突出了这种方法在本上下文中的重要方面。
英文摘要：
We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a square-well (SW) potential if they are sufficiently close one another, and if patches on each particle are properly aligned. Both the gas-liquid and fluid-solid phase coexistences are computed and contrasted against corresponding Monte-Carlo simulations results. We find that the perturbation theory describes rather accurately numerical simulations all the way from a fully covered square-well potential down to the Janus limit (half coverage). In the region where numerical data are not available (from Janus to hard-spheres), the method provides estimates of the location of the critical lines that could serve as a guideline for further efficient numerical work at these low coverages. A comparison with other techniques, such as integral equation theory, highlights the important aspect of this methodology in the present context.
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