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Fluid-fluid interfacial mobility from random walks.

Paul L Barclay1, Jennifer R Lukes1

  • 1Department of Mechanical Engineering and Applied Mechanics, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.

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This study introduces dual control volume grand canonical molecular dynamics for calculating fluid-fluid interfacial mobilities. Three robust methods show excellent agreement, enabling accurate mobility calculations for various interfaces.

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Area of Science:

  • Computational physics
  • Chemical engineering
  • Materials science

Background:

  • Fluid-fluid interfaces are crucial in many chemical and physical processes.
  • Quantifying interfacial mobility is essential for understanding transport phenomena.
  • Existing methods for calculating interfacial mobility are limited.

Purpose of the Study:

  • To present the first calculation of fluid-fluid interfacial mobilities using molecular dynamics.
  • To develop and validate robust methods for determining interfacial mobility.
  • To assess the applicability of these methods across different interface types.

Main Methods:

  • Dual control volume grand canonical molecular dynamics simulations were employed.
  • Interfacial mobility was calculated from one-dimensional random walks of the interface.
  • Three distinct calculation approaches were utilized: interfacial position variance, mean-squared interfacial displacement, and time-autocorrelation of interfacial velocity.

Main Results:

  • The study successfully calculated interfacial mobilities for two liquid-liquid and one liquid-vapor interface.
  • Excellent agreement was observed between the three distinct calculation methods.
  • The findings demonstrate the robustness and reliability of the employed methodologies.

Conclusions:

  • The dual control volume grand canonical molecular dynamics approach provides a reliable means to calculate interfacial mobilities.
  • The validated methods offer flexibility and accuracy for diverse interfacial systems.
  • This work establishes a foundation for further investigations into interfacial transport phenomena.