超临界CO_2二元系统相平衡的数值模拟

Phase equilibrium simulation of the binary systems containing supercritical carbon dioxide

应用微扰理论,借助微扰状态方程,对超临界CO2 系统相平衡进行了模拟。编制了求解程序,介绍了状态方程中各参数的确定方法和程序模块的设计思想。针对超临界CO2 /非极性体系、超临界CO2 /极性体系,在不同温度、压力条件下的气液相平衡进行了计算,将计算结果与实验结果进行了比较,结果表明:微扰状态方程适合模拟超高压下的CO2 二元体系的相平衡。

The perturbation theory was applied with Perturbed-Hard-Sphere-Chain (PHSC) equation of state (EOS) to simulate the phase behavior of the binary systems containing supercritical carbon dioxide. A simulation program was written. The determining of the parameters for the EOS and the designing of the modules for the (simulation) program were introduced. The vapor-liquid phase equilibrium calculation was conducted of supercritical CO_2/nonpolar and supercritical CO_2/polar systems, and a comparison was made between the calculation results and (experimental) ones. It shows that the PHSC equation of state can be reliably used for simulating the phase behavior of the binary systems containing supercritical carbon dioxide.