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Interfacial Thermal Transport over Solid-Liquid Interfaces Mediated by Heterogeneous Self-Assembled Monolayers: A

Qing-Yao Luo1,2, Donatas Surblys1, Gota Kikugawa1

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Optimizing nanodevice thermal management requires careful design of self-assembled monolayers (SAMs). Stiffer, densely packed heterogeneous SAMs significantly reduce interfacial thermal resistance (ITR) by increasing liquid contact area.

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Area of Science:

  • Materials Science
  • Nanotechnology
  • Computational Physics

Background:

  • Interfacial thermal management is crucial for nanodevice efficiency.
  • Self-assembled monolayers (SAMs) with heterogeneous chain lengths offer a promising strategy for improving thermal transport at solid-liquid interfaces.
  • Limited research exists on the impact of SAM properties on interfacial thermal resistance (ITR).

Purpose of the Study:

  • To systematically investigate the influence of liquid-induced SAM stiffness and patterned densities of heterogeneous SAMs on ITR.
  • To explore these effects across various SAM-liquid affinities at gold-polymer liquid interfaces.
  • To provide molecular-level insights for designing effective thermal management strategies.

Main Methods:

  • Utilized nonequilibrium molecular dynamics (MD) simulations.
  • Examined SAM-mediated gold-polymer liquid interfaces.
  • Investigated systems with varying SAM-liquid affinities and heterogeneous SAM arrangements.

Main Results:

  • Hydrophobic alkanethiol SAMs, being stiffer, preserved structure and increased liquid contact area, leading to lower ITR.
  • Hydrophilic poly(ethylene glycol) (PEG)-COOH SAMs, being softer, showed limited ITR reduction, especially at high affinities.
  • Liquid adsorption density and hydrogen bonding were identified as key factors influencing ITR.

Conclusions:

  • Dense arrangements of alternating stiff SAM lengths are recommended for minimizing ITR.
  • SAM stiffness is a critical parameter for molecular design in patterned SAM surfaces.
  • These findings are vital for advancing thermal management in nanodevices with solid-liquid interfaces.