Evaluating the acceptability and accuracy of Phasepy as a Phyton framework to calculate the interfacial properties and phase equilibrium

Abstract

Phasepy is a scientifically defined open-source package in python for computational thermodynamics. Phasepy indeed calculates the interfacial properties and fluid phases equilibrium using an equation of state. In addition, Phasepy enables the scientists to optimize the relevant parameters to the equilibrium of multicomponent vapor-liquid, liquid-liquid, or vapor-liquid-liquid mixtures. The Phasepy can model the equilibrium in the continuous approach (combining a cubic equation of state and a mixing rule) or the discontinuous approach (using a virial equation and an activity coefficient model). So, this study is to develop a code in a continuous approach using a combination of Soave-Redlich-Kwong (SRK) or Peng Robinson (PR) as the equation of state and quadratic mixing rule (QMR) and modified-Huron-Vidal mixing rule (MHV) as the mixing Rule. Although the algorithm of the developed model is new, it is tried to utilize the predefined function of Phasepy to calculate fluid phase equilibrium and interfacial properties. In fact, the five well-performed previous experimental studies are modeled using Phasepy, and in the following, the outputs of the developed models are compared with the relevant experimental results. The bubble point features, dew point features, liquid and gas composition, and density of multicomponent mixtures are considered parameters in this extended study to evaluate the accuracy of the Phasepy function based on experimental results.