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From Atomic Interactions to Molecular Miscibility and Philicity: Deciphering Enthalpic Driving Forces.

Anna Luisa Upterworth1, Daniel Sebastiani1

  • 1Department of Chemistry, Martin Luther University Halle-Wittenberg, 06120 Halle, Germany.

The Journal of Physical Chemistry. A
|June 22, 2026
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Summary

This study uses molecular dynamics simulations to analyze molecular interactions governing philicity. It reveals how enthalpic factors influence the mixing behavior of alkanes and perfluoroalkanes, providing insights into lipophilic and fluorophilic properties.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Philicity describes molecular affinity, crucial for understanding phase behavior in mixtures.
  • Lipophilic and fluorophilic molecules exhibit distinct interaction preferences.
  • Molecular dynamics simulations are powerful tools for studying intermolecular forces.

Purpose of the Study:

  • To numerically analyze interactions determining molecular philicity.
  • To investigate enthalpic factors driving phase behavior in alkane/perfluoroalkane mixtures.
  • To understand the sensitivity of interatomic potentials to philicity.

Main Methods:

  • Molecular dynamics simulations were employed.
  • An energy decomposition scheme was applied.
  • Lennard-Jones potentials were used to model interatomic interactions.

Main Results:

  • The study identified key enthalpic contributions to mixing and demixing.
  • Sensitivity analysis showed how potential parameters affect interaction strengths.
  • Distinct interaction patterns between alkanes and perfluoroalkanes were elucidated.

Conclusions:

  • Enthalpic factors are critical determinants of molecular philicity.
  • Interatomic potential parameters significantly influence effective interaction strengths.
  • This work provides a framework for understanding and predicting philicity in molecular systems.