Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computation

Area of Science:

• Chemical Engineering
• Computational Chemistry
• Thermodynamics

Background:

• Accurate prediction of fluid phase equilibria and interfacial properties is crucial for chemical process design.
• Existing computational tools may lack flexibility or comprehensive modeling capabilities for complex mixtures.

Purpose of the Study:

• To introduce Phasepy, a Python-based package for calculating fluid phase equilibria and interfacial properties.
• To provide a robust and flexible tool for thermodynamic property calculations using various equations of state and models.

Main Methods:

• Utilizes cubic equations of state with advanced mixing rules (quadratic, modified-Huron-Vidal, Wong-Sandler).
• Models phase equilibria using fugacity coefficient (ϕ) and activity coefficient (γ) approaches (ϕ-γ, ϕ-ϕ).
• Incorporates square gradient theory for interfacial property calculations.

Main Results:

• Phasepy successfully models vapor-liquid, liquid-liquid, and vapor-liquid-liquid equilibria for multicomponent mixtures.
• Demonstrates robustness and accurate implementation for binary and ternary mixtures.
• Facilitates phase stability analysis and parameter optimization.

Conclusions:

• Phasepy offers a versatile platform for thermodynamic calculations, integrating widely used models and equations of state.
• The package enhances usability through compatibility with Jupyter Notebooks and common scientific libraries.
• Phasepy is a valuable tool for researchers and engineers in chemical thermodynamics and process simulation.