A data driven approach to model thermal boundary resistance from molecular dynamics simulations

Anandakrishnan, Abhijith; Sathian, Sarith P.

doi:10.1039/d2cp04551f

Cited by 1 publication

(1 citation statement)

References 103 publications

(127 reference statements)

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“…While SDHF IS has been studied extensively, ,,,,,− the dependence of SDHF IL on ε SL is systematically studied for the first time here. By computing SDHF IS and SDHF IL for all values of ε SL and contrasting these with VDOS IS and VDOS IL , respectively, we are also able to identify why the VDOS Overlap fails to explain the crossover.…”

Section: Resultsmentioning

confidence: 99%

Unraveling the Regimes of Interfacial Thermal Conductance at a Solid/Liquid Interface

El-Rifai,

Perumanath,

Borg

et al. 2024

J. Phys. Chem. C

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The interfacial thermal conductance at a solid/liquid interface (G) exhibits an exponential-to-linear crossover with increasing solid/liquid interaction strength, previously attributed to the relative strength of solid/liquid to liquid/liquid interactions. Instead, using a simple Lennard-Jones setup, our molecular simulations reveal that this crossover occurs due to the onset of solidification in the interfacial liquid at high solid/liquid interaction strengths. This solidification subsequently influences interfacial energy transport, leading to the crossover in G. We use the overlap between the spectrally decomposed heat fluxes of the interfacial solid and liquid to pinpoint when “solid-like energy transport” within the interfacial liquid emerges. We also propose a novel decomposition of G into (i) the conductance right at the solid/liquid interface and (ii) the conductance of the nanoscale interfacial liquid region. We demonstrate that the rise of solid-like energy transport within the interfacial liquid influences the relative magnitude of these conductances, which in turn dictates when the crossover occurs. Our results can aid engineers in optimizing G at realistic interfaces, critical to designing effective cooling solutions for electronics among other applications.

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Section: Resultsmentioning

confidence: 99%

Unraveling the Regimes of Interfacial Thermal Conductance at a Solid/Liquid Interface

El-Rifai,

Perumanath,

Borg

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

A data driven approach to model thermal boundary resistance from molecular dynamics simulations

Abstract: A new method is proposed to model the thermal boundary resistance (TBR) at the nanoscale, solid–liquid interface from macroscopic observables that characterize a nanoscale interface.

Cited by 1 publication

References 103 publications

Unraveling the Regimes of Interfacial Thermal Conductance at a Solid/Liquid Interface

Unraveling the Regimes of Interfacial Thermal Conductance at a Solid/Liquid Interface

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