Effects of electrostatic interactions on Kapitza resistance in hexagonal boron nitride-water interfaces

Abstract

Electrostatic interactions in nanoscale systems can influence the heat transfer mechanism and interfacial properties. This study uses molecular dynamics simulations to investigate the impact of various electrostatic interactions on the Kapitza resistance (R k ) on a hexagonal boron nitride-water system. The Kapitza resistance at hexagonal boron nitride nanotube (hBNNT)-water interface reduces with an increase in diameter of the nanotube due to more aggregation of water molecules per unit surface area.An increase in the partial charges on boron and nitride caused the reduction in R k .With the increase in partial charge, a better hydrogen bonding between hBNNT and water was observed, whereas the structure and order of the water molecules remain the same. Nevertheless, the addition of NaCl salt into water does not have any influence on interfacial thermal transport. R k remains unchanged with electrolyte concentration since the cumulative Coulombic interaction between the ions, and the hBNNT is