Molecular Dynamics Simulations Of The Carbon Nanotube/Palmitic Acid Composite

Carbon nanotubes have a high thermal conductivity, they can improve the thermal conductivity of the carbon nanotube containing composite. In this work, through molecular dynamics simulations, the structure of the carbon nanotube/palmitic acid composite and its thermal conductivity were studied.In the OPLS united atom force field, the palmitic acids (PA) form the dimer in vacuum enviroment and ethanol environment, so the palmitic acid model is determined. Then according to the diffusion coefficient and crystal structure parameters of the supercell of lax5bx5c of PA, the PA model is proved.The most important factor which influences the thermal conductivity of the composite is the interfacial thermal resistance. Decreasing the thermal resistance is of great significance to improve the thermal conductivity of the composite. Six CNT/PA systems of different lengths and five CNT/PA systems of different diameters were investigated.The functionalized CNT/PA composite showed a smalled interfacial thermal resistance. This is due to that the CNTs functionalized with pyrogallol can promote the interactions between the components, these interactions are mainly hydrogen bonding interactions.