Molecular dynamics simulations of thermal resistance at the liquid-solid interface

Abstract

Heat conduction between parallel plates separated by a thin layer of liquid Argon is investigated using three-dimensional molecular dynamics (MD) simulations employing 6-12 Lennard-Jones potential interactions. Channel walls are maintained at specific temperatures using a recently developed interactive thermal wall model. Heat flux and temperature distribution in nanochannels are calculated for channel heights varying from 12.96 to 3.24 nm. Fourier law of heat conduction is verified for the smallest channel, while the thermal conductivity obtained from Fourier law is verified using the predictions of Green-Kubo theory. Temperature jumps at the liquid/solid interface, corresponding to the well known Kapitza resistance, are observed. Using systematic studies thermal resistance length at the interface is characterized as a function of the surface wettability, thermal oscillation frequency, wall temperature, thermal gradient, and channel height. An empirical model for the thermal resistance length, which could be used as the jump coefficient of a Navier boundary condition, is developed. Temperature distribution in nanochannels is predicted using analytical solution of continuum heat conduction equation subjected to the new temperature jump condition. Analytical predictions are verified using MD simulations.

Atomic density effects on temperature characteristics and thermal transport at grain boundaries through a proper bin size selection

“…Recently, the ITR has been computationally measured between two media. [26][27][28][29][30][31] These reports suggest that density is one of the key factors affecting the thermal resistance at the interface. For instance, an increase of the atomic density at the interface improves the probability of intermolecular interactions, resulting in an enhanced phonon transmission and, consequently, a reduced ITR.…”

Effect of Thermal-Electric Cross Coupling on Heat Transport in Nanofluids

“…Although some studies supported the importance of Brownian motion for the enhanced thermal conductivity of nanofluids [35,36], there are other researchers against it [37,38]. As for the liquid layer at the liquid/particle interface, molecular dynamic simulations [39][40][41][42] discovered water density fluctuation near the solid surface representing the liquid layer and could explain the thermal behavior such as temperature jump on the surface, while some studies [43][44][45] indicated that the liquid layer might not influence the thermal behavior of nanofluids. In addition, Keblinski et al [44] found that ballistic heat transport still could not explain the anomalous thermal conductivity enhancements either.…”

Superhydrophobicity of Self-Organized Surfaces of Polymer Nanowire Arrays Fabricated by a Nano-Injection Moulding Technique

“…As for the heat transfer, the small tension of a superhydrophobic surface may greatly decrease the interaction between a liquid droplet and the solid so that the superhydrophobic surface can supply anti-icing or anti-dewing properties, (1)(2)(3) control the solid-liquid thermal resistance, (4)(5)(6) and produce very high boiling heat transfer coefficient (7) .…”