Spectral mapping of heat transfer mechanisms at liquid-solid interfaces

Abstract

Thermal transport through liquid-solid interfaces plays an important role in many chemical and biological processes, and better understanding of liquid-solid energy transfer is expected to enable improving the efficiency of thermally driven applications. We determine the spectral distribution of thermal current at liquid-solid interfaces from nonequilibrium molecular dynamics, delivering a detailed picture of the contributions of different vibrational modes to liquid-solid energy transfer. Our results show that surface modes located at the Brillouin zone edge and polarized along the liquidsolid surface normal play a crucial role in liquid-solid energy transfer. Strong liquid-solid adhesion allows also for the coupling of in-plane polarized modes in the solid with the liquid, enhancing the heat transfer rate and enabling efficient energy transfer up to the cut-off frequency of the solid. Our results provide fundamental understanding of the energy transfer mechanisms in liquid-solid systems and enable detailed investigations of energy transfer between, e.g., water and organic molecules.

Thermal conductivity of suspended few-layer MoS2

“…We estimate the spectral phonon transmission coefficient of pristine MoS2 and the defected MoS2 with different defect concentration following the Ref. 41,42 . As shown in Based on our simulations, the phonon-defect scatterings should be responsible for the decrease of phonon transmission coefficient and the reduction of the thermal conductivity.…”

“…q(  is the frequency dependent heat flux across the imaginary cross-section (red dashed line in Fig. 3(a)), which can be calculated as 41,42  (7) where s t is the simulation time, "L" and "R" respectively denotes the left and right segment, which located at different sides of the imaginary cross-section. αβ F is the total force exerted by R segment.…”

A Review of Experimental and Computational Advances in Thermal Boundary Conductance and Nanoscale Thermal Transport across Solid Interfaces

“…Kapitza conductance is extremely dependent on the structural details of the interface at the nanoscale since the characteristic dimensions are comparable to or less than the vibrational mean‐free paths. Nanostructuring at the interface has been efficiently used to tune the energy transport pathways across interfacial regions either by introducing roughness, nonplanar features, interface mixing, or by functionalizing the interface to alter the stiffness of the bonds …”

“…Nanostructuring at the interface has been efficiently used to tune the energy transport pathways across interfacial regions either by introducing roughness, [78,90,137,138] nonplanar features, [139][140][141] interface mixing, [137,142] or by functionalizing the interface to alter the stiffness of the bonds. [143][144][145][146][147][148][149][150][151] Experimental works have demonstrated that nonplanar features of nanofabricated fin-like projections with characteristic length scales of ≈100 nm can substantially increase the interfacial heat flow through an increase in the overall contact area. [139,140] Similarly, MD studies have also shown that these types of features (even down to sub-nanometer length scales) can be used to achieve an increase in h K .…”

Unexpected high inelastic phonon transport across solid-solid interface: Modal nonequilibrium molecular dynamics simulations and Landauer analysis

“…MD simulation naturally includes all the orders of lattice anharmonicity. All these works [29][30][31][32][33][34][35][36][37][38] using equilibrium MD and nonequilibrium MD are based on the energy exchange rate formalism between materials A and B. A more general formula to include the three and many-body interactions is 29,[36][37][38]…”