Owing to their high intrinsic thermal conductivity (~2.0 W/mK), cellulose nanocrystals (CNCs) have a high potential for use as thermal management materials in modern electronics. The incorporation of a nanofiller with a high thermal conductivity, such as h-boron nitride (h-BN) and graphene (Gr), is a common approach to improve the thermal properties. However, the thermal transport across the filler–matrix interface is not well understood considering the existence of amphiphilic surfaces in the CNCs. In this study, the interfacial thermal conductance (ITC) between the hydrophobic or hydrophilic surfaces of the CNCs and h-BN was systematically investigated using molecular dynamic simulations. The hydrophobic surface exhibited the highest ITC, and the ITC for ordered CNCs was higher than that for the amorphous cellulose. The ITCs of h-BN/CNCs were higher than those of Gr/CNCs. The underlying mechanisms were explained by the interfacial adhesion strength and phonon vibration power spectrum. Additionally, the overall thermal performances of the CNCs/h-BN nanocomposites were investigated through the effective medium theory and simulation results. Although the inherent thermal conductivity of h-BN was lower than that of Gr, because of the dominant effect of the ITC on the heat transfer in the nanocomposites, h-BN with a higher ITC may increase the thermal conductivity of the CNCs more than Gr.

由于其高的固有热导率（〜2.0 W / mK），纤维素纳米晶体（CNC）具有用作现代电子设备中的热管理材料的巨大潜力。纳米填料的具有高导热性，例如掺入ħ -硼氮化物（ħ -BN）和石墨烯（GR），是提高热性能的常用方法。但是，考虑到CNC控制器中存在两亲性表面，人们对跨填充物-基体界面的热传输还不太了解。在这项研究中，CNC控制器和的疏水性或亲水性表面之间的界面的热传导率（ITC）ħ-BN使用分子动力学模拟进行了系统研究。疏水表面表现出最高的ITC，有序CNC的ITC高于无定形纤维素的ITC。h -BN / CNC的ITC高于Gr / CNC的ITC 。潜在的机理由界面粘附强度和声子振动功率谱解释。此外，通过有效的介质理论和模拟结果研究了CNCs / h -BN纳米复合材料的整体热性能。虽然固有的热导率ħ -BN是因为ITC的上在纳米复合材料中，传热的主要效果比的Gr的下部，ħ具有较高ITC的-BN可能比CNC增加更多的CNC导热系数。