Department of Chemical and Biological Engineering , University at Buffalo , Buffalo 14260-4200 , New York , United States.
J Phys Chem B. 2018 Jun 14;122(23):6260-6271. doi: 10.1021/acs.jpcb.8b01411. Epub 2018 May 30.
We use Monte Carlo simulation to compute the saturation properties of a model octane-water system. The system phase separates into water-rich liquid and vapor phases, octane-rich liquid and vapor phases, and water-rich liquid and octane-rich liquid phases at various conditions. We outline a strategy for determining the saturation properties of the mixture over a wide range of temperatures, pressures, and compositions. The approach begins with direct calculations that enable one to locate a single saturation point. A variety of expanded ensemble schemes are then used to trace saturation curves along paths of interest. We show how the overall strategy provides a means to construct pressure-composition diagrams at a fixed temperature and temperature-composition diagrams at a fixed pressure. In addition, we demonstrate how the approach is used to trace the liquid-liquid-vapor triple line over a wide range of temperatures. Simulation data are compared with experimental data, when available. Overall, our results show that the approach provides an efficient means to calculate the saturation properties of a binary system.
我们使用蒙特卡罗模拟来计算模型辛烷-水体系的饱和性质。该体系在不同条件下分为富含水的液相和气相、富含辛烷的液相和气相以及富含水的液相和富含辛烷的液相。我们概述了一种用于确定混合物在较宽温度、压力和组成范围内的饱和性质的策略。该方法首先进行直接计算，以便能够定位单个饱和点。然后使用各种扩展系综方案沿着感兴趣的路径追踪饱和曲线。我们展示了总体策略如何提供在固定温度下构建压力-组成图和在固定压力下构建温度-组成图的方法。此外，我们还展示了如何使用该方法在较宽的温度范围内追踪液-液-气三相线。在有实验数据的情况下，将模拟数据与实验数据进行了比较。总体而言，我们的结果表明，该方法提供了一种计算二元体系饱和性质的有效方法。
