SGTPy

SGTPy calculates interfacial properties of pure fluids and mixtures using Square Gradient Theory coupled with the SAFT-VR-Mie equation of state, providing interfacial concentration profiles and surface/interfacial tension for vapor-liquid, liquid-liquid, and vapor-liquid-liquid equilibria.

Key Features:

• Interfacial Property Calculations: Computes interfacial concentration profiles and surface/interfacial tension for vapor-liquid, liquid-liquid, and vapor-liquid-liquid equilibria.
• Phase Equilibrium Analysis: Performs two-phase and multiphase flash calculations, bubble and dew point evaluations, and tangent plane distance methods.
• Numerical Techniques: Implements the path technique, an auxiliary time function, and orthogonal collocation for solving interfacial concentration problems.
• Integration with Other Languages: Employs Cython and f2py to integrate or call Fortran and C++ subroutines.
• Optimization Capabilities: Provides routines for optimizing Square Gradient Theory and SAFT-VR-Mie parameters.
• SAFT-VR-Mie Interaction Contributions: Accounts for associative, cross-associative, and polar contributions within the SAFT-VR-Mie framework.

Scientific Applications:

• Phase behavior and interfacial phenomena: Modeling and analysis of phase behavior and interfacial properties in chemical engineering and physical chemistry contexts.
• Multicomponent fluid systems: Studying interfacial structure and surface tension in pure fluids, binary, and ternary mixtures.
• Parameter estimation and model calibration: Fitting and optimizing SGT and SAFT-VR-Mie parameters against experimental or calculated data.

Methodology:

Couples Square Gradient Theory (SGT) with the SAFT-VR-Mie equation of state; uses NumPy and SciPy for numerical computations; applies the path technique, an auxiliary time function, and orthogonal collocation; performs two-phase and multiphase flash, bubble/dew point, and tangent plane distance calculations; integrates Fortran/C++ via Cython and f2py; and includes parameter optimization routines.