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Farah Mubas-Sirah1, Wiljones Djoutsop1, Carlos Larriba-Andaluz1

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This study introduces a trajectory-based method for predicting diffusion coefficients in gases. The approach accurately models both neutral molecules and ions under various conditions, including electric fields.

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Area of Science:

  • Physical Chemistry
  • Computational Physics
  • Chemical Physics

Background:

  • Predicting diffusion coefficients is crucial for understanding gas transport phenomena.
  • Existing methods often struggle with complex molecular interactions and driven conditions.

Purpose of the Study:

  • To develop and validate a trajectory-based computational method for predicting diffusion coefficients in dilute gases.
  • To incorporate realistic molecular structures and interactions into diffusion coefficient calculations.

Main Methods:

  • Coupling classical trajectory simulations with two-temperature kinetic theory.
  • Utilizing density functional theory for molecular geometries and charge distributions.
  • Implementing the method in the Mass Diffusivity Software (MaDiS).

Main Results:

  • Accurate prediction of diffusion coefficients for neutral molecules (∼5% deviation) and ions across thermal to driven regimes.
  • Successful capture of temperature dependence, molecular size effects, and anisotropic transport under electric fields.
  • Validation against experimental data for diverse neutral and ionic systems.

Conclusions:

  • The trajectory-based method provides a consistent and accurate approach for diffusion coefficient prediction.
  • The inclusion of realistic molecular structure enhances the applicability to polyatomic ions.
  • The MaDiS software offers a valuable tool for simulating gas transport properties.