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Activity coefficients from molecular simulations using the OPAS method.

Maximilian Kohns1, Martin Horsch1, Hans Hasse1

  • 1Laboratory of Engineering Thermodynamics, University of Kaiserslautern, Erwin-Schrödinger Str. 44, D-67663 Kaiserslautern, Germany.

The Journal of Chemical Physics
|October 17, 2017
PubMed
Summary
This summary is machine-generated.

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This study presents an extended osmotic pressure for the activity of the solvent (OPAS) method to calculate activity coefficients in molecular mixtures. The enhanced method accurately determines activity coefficients for water-methanol mixtures, validated against thermodynamic integration.

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Thermodynamics

Background:

  • Determining activity coefficients in complex molecular mixtures is crucial for chemical process design.
  • Existing molecular simulation methods face challenges with dense, strongly interacting systems.
  • The osmotic pressure for the activity of the solvent (OPAS) method was previously limited to solvent activity in electrolyte solutions.

Purpose of the Study:

  • To extend the OPAS method for calculating activity coefficients of all components in molecular mixtures.
  • To validate the extended method's accuracy for challenging systems like water-methanol mixtures.
  • To investigate the molar excess volume of water-methanol mixtures as partial molar volumes are required.

Main Methods:

  • Molecular dynamics simulations were employed.

Related Experiment Videos

  • The OPAS method was extended to handle multi-component molecular mixtures.
  • Calculations were performed for water-methanol mixtures at 298.15 K and 323.15 K at 1 bar using established molecular models.

    • Main Results:

    • The extended OPAS method successfully determined activity coefficients for water-methanol mixtures.
    • Results showed excellent agreement with those obtained via thermodynamic integration.
    • The molar excess volume for the water-methanol system was also investigated.

    Conclusions:

    • The extended OPAS method provides an accurate approach for calculating activity coefficients in challenging molecular mixtures.
    • This advancement offers a reliable tool for molecular simulation studies of chemical thermodynamics.
    • The method's applicability is demonstrated for dense, strongly interacting systems.