Rok 2023

• Free volume in physical absorption of carbon dioxide in ionic liquids: Molecular dynamics supported modeling

  Publikacja

  • J. Eichenlaub
  • K. Baran
  • M. Śmiechowski
  • A. Kloskowski

  - SEPARATION AND PURIFICATION TECHNOLOGY - Rok 2023

  Understanding the mechanisms underlying the carbon dioxide (CO2) absorption in ionic liquids (ILs) is the key to their efficient utilization in industrial flue gas treatment. One of the parameters considered substantially important in the process is the Free Volume. In this study, the Fractional Free Volume (FFV) of 73 ILs was calculated using Molecular Dynamics (MD). A quantitative Structure-Property Relationship (QSPR) study...

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• Graph Neural Networks and Structural Information on Ionic Liquids: A Cheminformatics Study on Molecular Physicochemical Property Prediction

  Publikacja

  • K. Baran
  • A. Kloskowski

  - JOURNAL OF PHYSICAL CHEMISTRY B - Rok 2023

  Ionic liquids (ILs) provide a promising solution in many industrial applications, such as solvents, absorbents, electrolytes, catalysts, lubricants, and many others. However, due to the enormous variety of their structures, uncovering or designing those with optimal attributes requires expensive and exhaustive simulations and experiments. For these reasons, searching for an efficient theoretical tool for finding the relationship...

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