Welcome to DESPASITO’s documentation!

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) equation of state (EOS) and SAFT-\(\gamma\)-Mie coarse-grained simulations. This software has two primary facets.

The first facet is a means to evaluate implicit equations of state (EOS), such as the focus of this package, SAFT-\(\gamma\)-Mie. This framework allows easy implementation of more advanced thermodynamic calculations as well as additional forms of SAFT or other equations of state. Currently first derivative properties are supported. Feel free to contribute!

The second facet is parameterization of the equation of state (EOS), some of which are useful for coarse-grained (CG) simulations. The SAFT-\(\gamma\)-Mie formalism is an attractive source of simulation parameters as it offers a means to directly link the intermolecular potential with thermodynamic properties. This application has the ability to fit EOS parameters to experimental thermodynamic data in a top down approach for self and cross interaction parameters.

In another published work, we present a method of predicting cross-interaction parameters for SAFT-\(\gamma\)-Mie from multipole moments derived from DFT calculations. This method is easily implemented in using the package, MAPSCI as a plug-in. It should be noted that additional, iterative fine tuning in a simulation parameters may be desired, but previous works have found close agreement between simulation parameters and those fit to the EOS.

Need Help?

If you’re new to DESPASITO, check out our Basic Use tutorial. If you’re having trouble, you have three options:

1. Review our FAQs page

2. View our despasito.examples directory for formatted examples

3. issue.

Contents:

• Getting Started
• API Documentation
• FAQs

Modules:

• Input/Output
  • Package Inputs
  • Package Outputs
• Equations of State
  • initiate_eos()
  • Available EOS
  • Supporting Modules
• Thermodynamic Calculations
  • thermo()
  • Available Calculation Types
  • Supporting Thermodynamic Functions
• Parametrization
  • Fit to Experimental Data
  • Available Data Types
  • Supporting Thermodynamic Functions
  • Estimate with Electronic Structure Methods
• Utilities
  • parallelization
  • general_toolbox
  • initiate_logger

Contributing:

• Have an Issue? Create an Issue or Discussion
  • Before Anything Else
  • What Does Creating a New ‘Issue’ or ‘Discussion’ Entail?
• How to Support This Community
  • Expectations for Contributions
• Additional Equations of State
  • General Process
  • Additional Versions of SAFT
  • EOS Class Interface
• Additional Thermodynamic Calculations and Utilities
• Parameter Fitting Features
  • General Process
  • Experimental Data Class Interface
• Contributors

Examples:

• Setting-up a Thermodynamic Calculation
• Get Started Fitting Parameters

Indices and tables

• Index

• Module Index

• Search Page