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Sobin Alosious1, Sridhar Kumar Kannam2, Sarith P Sathian1

  • 1Department of Applied Mechanics, Indian Institute of Technology Madras, Chennai 600036, India.

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This study presents a new linear response method using equilibrium molecular dynamics (EMD) simulations to calculate interfacial thermal resistance in fluid-solid systems. The method accurately predicts Kapitza resistance by analyzing temperature and heat flux fluctuations.

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Area of Science:

  • Nanoscale systems
  • Thermal transport
  • Interfacial phenomena

Background:

  • Interfacial heat transfer is critical for nanoscale systems.
  • Quantifying thermal resistance at fluid-solid interfaces is challenging.
  • Existing methods may lack accuracy or require complex setups.

Purpose of the Study:

  • Introduce a reliable linear response method for calculating interfacial thermal resistance (Kapitza resistance).
  • Utilize equilibrium molecular dynamics (EMD) simulations for this calculation.
  • Validate the new method against established molecular dynamics (MD) simulations.

Main Methods:

  • Developed a linear response method based on EMD simulations.
  • Simulated a Lennard-Jones fluid confined between solid slabs.
  • Varied fluid-solid interactions (wetting coefficient), channel width, density, and temperature.

Main Results:

  • The Kapitza length decreases with increasing wetting coefficient, as predicted.
  • The new method directly determines Kapitza length from EMD simulations.
  • Excellent agreement was found between predicted and simulated Kapitza lengths.

Conclusions:

  • The proposed linear response method is accurate and reliable for determining Kapitza resistance.
  • This EMD-based approach offers a direct and efficient way to study fluid-solid thermal interfaces.
  • The findings are crucial for designing and optimizing nanoscale thermal management systems.