Abstract
Polymer nanocomposites formed by carbon nanofillers have many potential applications such as thermal energy management in high-density electronic packing. Although carbon nanofillers have excellent thermal and mechanical properties compared to the polymeric materials, in practice, the properties of PNCs exhibit only a minor enhancement compared to those of the neat polymer matrix. Previous literature has indicated that the weak interphase region between the carbon nanofiller and the polymer matrix leads to poor thermal conduction and hence the lack of significant property enhancement in nanocomposites. In this chapter, we will describe the use of atomistically detailed molecular dynamics (MD) simulations for investigating the effect of the carbon nanofiller–polymer interfacial region on the thermal properties of the PNCs. The use of finite-sized nanofillers in molecular simulations (compared to experiments) results in additional interfacial regions at the ends of the nanofillers and hence exacerbates the effects of the interphase in simulations. The discussion is presented in the context of two systems: (1) cross-linked epoxy–graphene nanosheet (epoxy-GNS) nanocomposite, and (2) cross-linked epoxy–carbon nanotube (epoxy-CNT) nanocomposite consisting of both infinite (no interphase at CNT end) and finite (interphase at both ends) CNTs. The thermal conductivities of these nanocomposite systems were determined using molecular simulations and were compared with the thermal conductivity of the neat cross-linked epoxy system. These thermal conductivity results are analyzed in the context of the volume fraction of the polymer–nanofiller interphase. A model is presented for quantifying the effect of the interfacial region on the overall rate of heat transfer in the polymer nanocomposite.
Published Version
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