Atomistic molecular dynamic simulations of the thermal transport across h-BN/cellulose nanocrystal interface

• Published in: International journal of heat and mass transfer 2021-06, Vol.171, p.121043, Article 121043
• Main Authors: Li, Maoyuan, Liu, Jiahuan, Yu, Wenjie, Zhang, Yun, Zhou, Huamin
• Format: Article
• Language: English
• Subjects: Adhesive strength; Amphiphilicity; Boron nitride; Cellulose; Cellulose nanocrystals; Effective medium theory; Graphene; Heat conductivity; Heat transfer; Hydrophobicity; Interfacial thermal conductance; Molecular dynamics; Nanocomposites; Nanocrystals; Simulation; Thermal conductivity; Thermal energy; Thermal management; Thermodynamic properties
• ISSN: 0017-9310; 1879-2189
• DOI: 10.1016/j.ijheatmasstransfer.2021.121043

•The ITCs of h-BN/CNC considering amphiphilicity are systematically investigated.•The hydrophobic cellulose surface (200) exhibits the highest ITC.•The underlying mechanisms are explained by the adhesion strength and VDOS.•h-BN with a higher ITC may increase the TC of the CNCs more than Gr. 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. [Display omitted]