Reverse nonequilibrium molecular dynamics simulations were done to quantify the effect of the inclusion of carbon nanotubes (CNTs) in the Polyamide-6,6 matrix on the enhancement in the thermal conductivity of polymer. Two types of systems were simulated; systems in which polymer chains were in contact with a single CNT, and those in which polymer chains were in contact with four CNTs, linked together via polymer linkers at different linkage fractions. In both cases, heat transfer in both perpendicular and parallel (to the CNT axis) directions were studied. To examine the effect of surface curvature (area) on the heat transfer between CNT and polymer, systems containing CNTs of various diameters were simulated. We found a large interfacial thermal resistance at the CNT-polymer boundary. The interfacial thermal resistance depends on the surface area of the CNT (lower resistances were seen at the interface of flatter CNTs) and is reduced by linking CNTs together via polymer chains, with the magnitude of the reduction depending on the linkage fraction. The thermal conductivity of polymer in the perpendicular direction depends on the surface proximity; it is lower at closer distances to the CNT surface and converges to the bulk value at distances as large as 2 nm. The chains at the interface of CNT conduct heat more in the parallel than in the perpendicular directions. The magnitude of this thermal conductivity anisotropy reduces with decreasing the CNT diameter and increasing the linkage fraction. Finally, microscopic parameters obtained from simulations were used to investigate macroscopic thermal conductivities of polymer nanocomposites within the framework of effective medium approximation.
Dissipative particle dynamics simulations were performed to investigate the self-assembly of dipalmitoylphosphatidylcholine (DPPC) as a model lipid membrane on the surface of carbon nanotubes (CNTs). The influence of surface curvature of CNTs on self-assembly was investigated by performing simulations on solutions of DPPC in water in contact with CNTs of different diameters: CNT (10, 10), CNT (14, 14), CNT (20, 20), and CNT (34, 34). DPPC solutions with a wide range of concentrations were chosen to allow for formation of lipid structures of various surface densities, ranging from a submonolayer to a well-organized monolayer and a CNT covered with a lipid monolayer immersed in a planar lipid bilayer. Our results are indicative of a sequence of phase-ordering processes for DPPC on the surface of CNTs. At low surface coverages, the majority of hydrocarbon tail groups of DPPC are in contact with the CNT surface. Increasing the surface coverage leads to the formation of hemimicellar aggregates, and at high surface coverages close to the saturation limit, an organized lipid monolayer self-assembles. An examination of the mechanism of self-assembly reveals a two-step mechanism. The first step involves densification of DPPC on the CNT surface. Here, the lipid molecules do not adopt the order of the target phase (lipid monolayer on the CNT surface). In the second step, when the lipid density on the CNT surface is above a threshold value (close to saturation), the lipid molecules reorient themselves to form an organized monolayer around the tube. Here, the DPPC molecules adopt stretched conformations normal to the surface, the end hydrocarbon groups adsorb on the surface, and the head groups occupy the outermost part of the monolayer. The saturation density and the degree of lipid ordering on the CNT surface depend on the surface curvature. The saturation density increases with increased surface curvature, and better-ordered structures are formed on less curved surfaces.
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