Phasepy

Phasepy computes fluid phase equilibria and interfacial properties for multicomponent mixtures using equations of state and activity/fugacity coefficient methods.

Key Features:

• Phase Equilibria Modeling: Implements ϕ-γ (fugacity coefficient-activity coefficient) and ϕ-ϕ (fugacity coefficient-fugacity coefficient) methods for phase equilibrium calculations.
• Fugacity Coefficient Modeling: Supports fugacity coefficient models as perfect gas, virial gas, or EoS fluid.
• Activity Coefficient Models: Includes NRTL, Wilson, Redlich-Kister expansion, and group contribution modified-UNIFAC activity coefficient models.
• Interfacial Properties Computation: Computes interfacial properties using square gradient theory combined with the ϕ-ϕ approach.
• Equation of State (EoS) Support: Provides cubic EoS models extended to mixtures with quadratic, modified-Huron-Vidal, and Wong-Sandler mixing rules.
• Phase Stability Analysis: Offers phase stability analysis capabilities to determine coexistence conditions.
• Equilibria Computation: Computes vapor-liquid, liquid-liquid, and vapor-liquid-liquid equilibria for multicomponent systems.
• Parameter Optimization: Enables optimization of parameters related to phase equilibria and interfacial properties.
• Computational Libraries: Leverages NumPy, SciPy, Pandas, and Matplotlib for numerical computation and visualization.

Scientific Applications:

• Chemical Engineering: Applied to analyze fluid behavior and phase equilibria in multicomponent systems relevant to chemical engineering.
• Petrochemical Industries: Used to study fluid behavior and interfacial properties in industrial multicomponent mixtures within petrochemical contexts.
• Materials Science: Employed to investigate interfacial phenomena and phase behavior in materials-related fluid systems.
• Binary and Ternary Mixture Studies: Demonstrated implementations and validations for binary and ternary mixtures.

Methodology:

Uses ϕ-γ and ϕ-ϕ equilibrium approaches; fugacity coefficient models as perfect gas, virial gas, or EoS fluid; activity coefficient models NRTL, Wilson, Redlich-Kister expansion, and group contribution modified-UNIFAC; interfacial calculations via square gradient theory with the ϕ-ϕ approach; cubic EoS with quadratic, modified-Huron-Vidal, and Wong-Sandler mixing rules; phase stability analysis; vapor-liquid, liquid-liquid, and vapor-liquid-liquid equilibria computation; and parameter optimization, implemented with NumPy, SciPy, Pandas, and Matplotlib.