Investigation on heat transfer performance of graphene origami/paraffin nanocomposites using molecular dynamics

Graphene/paraffin nanocomposites are promising thermal interface materials (TIMs) for heat dissipation in electronic devices with graphene's high thermal conductivity (TC) and paraffin's easy processing. Recent research on graphene-based polymer nanocomposites mainly focuses on TC improvement via interface engineering. Authors' previous studies proved that origami-inspired structural modification not only improves the flexibility of graphene, but also the interfacial strength in polymer nanocomposites. In this research, we report the first study on the heat transfer performance of graphene origami (GOri) reinforced polymer matrix using molecular dynamics (MD) simulations. The MD simulations reveal that GOri enhances the TC at the GOri/polymer interface by 228 % compared to the pristine graphene fillers. This significant TC improvement is attributed to the strong interfacial interactions and phonon coupling at the filler-matrix interfaces provided by the GOri morphology. However, the in-plane TC of the nanocomposites is reduced due to the presence of creases and sp³ C-H bonds in GOri, as these features increase phonon scattering. Our findings indicate that GOri is an efficient thermal conductive filler for polymer nanocomposite and offers new design strategies for advanced polymer-based TIMs.