Role of interfaces on thermal conductivity.

摘要

Using classical molecular dynamics (MD) simulations we study the role of interfaces on the thermal transport properties, and their role in overall heat flow in nanoscale materials.; For the simple monoatomic liquid-solid interface, our simulations reveal that the key factor controlling interfacial thermal resistance is the strength of the bonding between liquid and solid atoms. The functional dependence of the thermal resistance on the strength of the liquid-solid interactions exhibits two distinct regimes. Surprisingly, ordering of the liquid at the liquid-solid interface shows no effect on the thermal transport either normal to the surface or parallel to the surface. The results suggest that the experimentally observed large enhancement of thermal conductivity in suspension of solid nanosized particles (nanofluids) can not be explained by altered thermal transport properties of the layered liquid.; For the heat flow between a carbon nanotube and octane liquid interface, our simulation demonstrates the key role played by the soft vibrational modes in the mechanism of the heat flow. The results also imply that the thermal conductivity of carbon nanotube polymer composites and organic suspensions is limited by the interfacial thermal resistance and are consistent with recent experiments. We find that chemical functionalization of carbon nanotube reduces significantly the tube-matrix thermal boundary resistance, but at the same time decreases intrinsic tube conductivity. Interestingly, at high degrees of chemical functionalization, intrinsic tube conductivity becomes independent of the bond density, indicating important role of long-wavelength phonons in carbon nanotubes.; Finally, we explore a different type of interfacial system: a bulk macromolecular liquid. In this case, the heat flow is controlled by the inter- and intra-chain thermal transport properties. Our simulations demonstrate that in order to significantly enhance the thermal conductivity of the liquid crystals and polymers, the chains must be straight and highly oriented to efficiently transfer energy along the chain backbone, which is in agreement with the experimental observations. For ordered structures, in addition to energy exchange between the chain end contacts, side chain energy exchange is expected to contribute to the thermal transport. The longer the chain gets, the higher the significance.