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Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computation
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DOI：10.1002/jcc.26405.png)
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Abstract
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Phasepy is a Python based package for fluid phase equilibria and interfacial properties calculation from equation of state (EoS). Phasepy uses several tools (i.e., NumPy, SciPy, Pandas, Matplotlib) allowing use Phasepy under Jupyter Notebooks. Phasepy models phase equilibria with the traditional phi-gamma and phi-phi approaches, where phi(fugacity coefficient) can be modeled as a perfect gas, virial gas or EoS fluid, whereas gamma(activity coefficient) can be described by conventional models (NRTL, Wilson, Redlich-Kister expansion, and the group contribution modified-UNIFAC). Interfacial properties are based on the square gradient theory couple to phi-phi approach. The available EoSs are the cubic EoS family extended to mixtures through the quadratic, modified-Huron-Vidal, and Wong-Sandler mixing rules. Phasepy allows to analyze phase stability, compute phase equilibria, interfacial properties, and optimize their parameters for vapor-liquid, liquid-liquid, and vapor-liquid-liquid equilibria for multicomponent mixtures. Phasepy implementation, and robustness are illustrated for binary and ternary mixtures.
Keywords:
fluid phase equilibria
interfacial properties
Python
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