jaclark5/despasito: despasito-0.2.0

DESPASITO: Determining Equilibrium State and Parametrization: Application for SAFT, Intended for Thermodynamic Output

First open-source application for thermodynamic calculations and parameter fitting for the Statistical Associating Fluid Theory (SAFT) EOS and SAFT-𝛾-Mie coarse-grained simulations. This software has two primary facets.

1. The first facet is a means to evaluate the SAFT-𝛾-Mie EOS for binary VLE. This framework allows easy implementation of more advanced thermodynamic calculations as well as additional forms of SAFT or other equations of state.

2. The second facet is parameterization for the equation of state (EOS) but these can also be used for simulations. This application has the ability to fit EOS parameters for self and cross interaction parameters to the following binary experimental thermodynamic data type:

   • Temperature variable vapor-liquid equilibria
   • Binary flash calculation
   • Saturation properties
   • Liquid properties
   • Solubility parameter

Although this package is primarily intended for the SAFT-𝛾-Mie EOS, we also added the SAFT-𝛾-SW (Square-Well) EOS and Peng-Robinson EOS for comparison purposes.

Our modular design allows users to expand the package to include new data type and EOS objects. Now with a refactored sub-class allowing additional SAFT variants to be included with greater ease and less redundant code.