Pagan D L, Shiryayev A, Connor T P, Gunton J D
Department of Physics, Lehigh University, Bethlehem, Pennsylvania 18015, USA.
J Chem Phys. 2006 May 14;124(18):184904. doi: 10.1063/1.2193511.
We report a numerical simulation for the phase diagram of a simple two-dimensional model, similar to the one proposed by Noro and Frenkel [J. Chem. Phys. 114, 2477 (2001)] for membrane proteins, but one that includes the role of the solvent. We first use Gibbs ensemble Monte Carlo simulations to determine the phase behavior of particles interacting via a square-well potential in two dimensions for various values of the interaction range. A phenomenological model for the solute-solvent interactions is then studied to understand how the fluid-fluid coexistence curve is modified by solute-solvent interactions. It is shown that such a model can yield systems with liquid-liquid phase separation curves that have both upper and lower critical points, as well as closed loop phase diagrams, as is the case with the corresponding three-dimensional model.
我们报告了一个简单二维模型相图的数值模拟，该模型类似于Noro和Frenkel [《化学物理杂志》114, 2477 (2001)] 提出的膜蛋白模型，但包含了溶剂的作用。我们首先使用吉布斯系综蒙特卡罗模拟来确定二维中通过方阱势相互作用的粒子在不同相互作用范围值下的相行为。然后研究溶质 - 溶剂相互作用的唯象模型，以了解流体 - 流体共存曲线如何因溶质 - 溶剂相互作用而改变。结果表明，这样的模型可以产生具有上下临界点的液 - 液相分离曲线以及闭环相图的系统，这与相应的三维模型情况相同。
