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Comparing theory and simulation for thermo-osmosis.

Karel Proesmans1, Daan Frenkel2

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|October 3, 2019
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Summary

This study numerically investigates thermo-osmotic slip, the particle flow caused by heat gradients at interfaces. Results from three methods consistently matched theoretical predictions for ideal, viscous gases.

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Area of Science:

  • Thermodynamics
  • Fluid Dynamics
  • Computational Physics

Background:

  • Thermo-osmotic slip describes particle flux driven by thermal gradients across solid-fluid interfaces.
  • Understanding this phenomenon is crucial for microfluidic and nanoscale transport phenomena.
  • Theoretical models exist but require robust numerical validation.

Purpose of the Study:

  • To numerically investigate thermo-osmotic slip in an ideal, viscous gas.
  • To compare three distinct numerical methods for calculating the slip coefficient.
  • To validate numerical findings against established theoretical predictions.

Main Methods:

  • Numerical simulation of a viscous gas model at a solid-fluid interface.
  • Calculation of the slip coefficient using Onsager reciprocity relations.
  • Calculation of the slip coefficient using Green-Kubo relations.
  • Calculation of the slip coefficient via excess enthalpy.

Main Results:

  • Consistent numerical results were obtained across all three investigated methods.
  • The numerical slip coefficients closely agreed with theoretical predictions.
  • The findings support the local validity of hydrodynamic and thermodynamic assumptions.

Conclusions:

  • Thermo-osmotic slip can be reliably studied using multiple numerical approaches.
  • Numerical simulations provide strong validation for theoretical models of slip phenomena.
  • This work contributes to a deeper understanding of interfacial transport phenomena.