从方井到两面神：Kern-Frenkel模型下积分方程理论的改进算法及其与热力学微扰理论的比较
From square-well to Janus: Improved algorithm for integral equation theory and comparison with thermodynamic perturbation theory within the Kern-Frenkel model
摘要：
在过去关于Janus流体相图的工作的基础上[Sciortino等人，物理修订版信函\textbf{103}，237801（2009）]中，我们对覆盖范围从各向同性方阱流体调谐到Janus极限的Kern-Frenkel势的积分方程理论进行了详细的研究。针对该问题，提出了一种改进的参考超网链（RHNC）方程算法，大大扩展了RHNC的适用范围。结构和热力学的结果，并与数值模拟进行比较。与以前的尝试不同，该算法被证明是稳定的Janus极限，从而铺平了道路，分析挫折机制的Janus系统中的气-液转变的特点。并与Barker-Henderson热力学微扰理论在同一模型下的结果进行了比较。然后，我们讨论了在一个统一的治疗这两种方法的利弊。平衡，RHNC积分方程理论，即使与各向同性硬球参考系，被发现是一个很好的折衷之间的结果，计算工作量的准确性，和统一的质量，以解决自组装过程中的复杂性质的片状胶体。然而，RHNC的进一步改进显然需要\emph{anisotropic}参考桥接功能。
英文摘要：
Building upon past work on the phase diagram of Janus fluids [Sciortino et al., Phys. Rev. Lett. \textbf{103}, 237801 (2009)], we perform a detailed study of integral equation theory of the Kern-Frenkel potential with coverage that is tuned from the isotropic square-well fluid to the Janus limit. An improved algorithm for the reference hypernetted-chain (RHNC) equation for this problem is implemented that significantly extends the range of applicability of RHNC. Results for both structure and thermodynamics are presented and compared with numerical simulations. Unlike previous attempts, this algorithm is shown to be stable down to the Janus limit, thus paving the way for analyzing the frustration mechanism characteristic of the gas-liquid transition in the Janus system. The results are also compared with Barker-Henderson thermodynamic perturbation theory on the same model. We then discuss the pros and cons of both approaches within a unified treatment. On balance, RHNC integral equation theory, even with an isotropic hard-sphere reference system, is found to be a good compromise between accuracy of the results, computational effort, and uniform quality to tackle self-assembly processes in patchy colloids of complex nature. Further improvement in RHNC however clearly requires an \emph{anisotropic} reference bridge function.
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