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A Benchmark Open-Source Implementation of COSMO-SAC.

Ian H Bell1, Erik Mickoleit2, Chieh-Ming Hsieh3

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|February 15, 2020
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The COSMO-based simulation of solids and molecular liquids (COSMO-SAC) model offers a robust approach for predicting thermodynamic properties. This study provides a comprehensive guide and resources to enhance its application in scientific and industrial research.

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Chemical engineering

Background:

  • COSMO-SAC is a widely used model for predicting thermodynamic properties of liquid phases.
  • Compared to models like UNIFAC, COSMO-SAC has fewer adjustable parameters and broader applicability.
  • Recent advancements have improved sigma profile construction and activity coefficient calculations.

Purpose of the Study:

  • To provide a detailed methodology for postprocessing COSMO calculations to thermodynamic properties.
  • To release a comprehensive database of COSMO files for 2261 compounds.
  • To clarify and correct misunderstandings in the literature regarding COSMO-SAC.

Main Methods:

  • Postprocessing COSMO calculation results.
  • Evaluating thermodynamic properties using COSMO-SAC.
  • Developing and documenting optimized C++ source code with Python wrappers.
  • Creating a database of 2261 COSMO files.

Main Results:

  • A comprehensive description of the COSMO-SAC implementation for thermodynamic property evaluation.
  • A freely available database of COSMO files for academic and non-commercial use.
  • Demonstration of computational efficiency and correction of literature discrepancies.

Conclusions:

  • The presented work facilitates broader and more accurate application of the COSMO-SAC model.
  • The provided resources and documentation enhance the usability and understanding of COSMO-SAC.
  • The study confirms the computational efficiency and predictive power of the improved COSMO-SAC approach.