Simulation Study of Supercooled Liquid State on Complex Fluids

为了讨论复杂流体（如水）的过冷液态，我们采用广义副本交换法（gREM）对模型玻璃形成体，12-6多分散Lennard-Jones系统进行了恒压下的数值模拟。在温度-尺寸多分散性平面上，得到了多分散LJ体系在恒压下三相点与临界点之间以及临界点以上的初步气-液-玻璃相图。gREM是为了研究一阶跃迁而创建的。模拟结果表明，该算法是求解复杂流体相平衡问题的一种有效方法。

To discuss the supercooled liquid state on complex fluids like water, we perform generalized replica exchange method (gREM) computer simulations on model glass formers, 12-6 polydisperse Lennard-Jones system with a Gaussian size polydispersity at constant pressure. We obtain the preliminary gas-liquid-crystal-glass phase diagram of polydisperse LJ systems on temperature- size polydispersity plane at constant pressure not only between the triple point and the critical point, but also above the critical point. The gREM was created to study first order transitions. This simulation resutls suggest that it is a powerful algorithm for phase equilibrium on complex fluids in general.