Molecular Dynamics Simulation Studies on Thermal Conductivity of Organic Molecules

Abstract

Thermal conductivity is an important property of polymer nano-composite materials. Both materials with high thermal conductivity and low thermal conductivity have board applications in OLED screen, solar cell, conductivity nanopaper and heat insulant. In order to design composite material with the desired thermal conductivity, understanding the structure factors and mechanism of those factors influencing the thermal conductivity in molecular detail is important. Doing molecular simulations is the appropriate method to work on it first. Since the molecule functional groups can affect the thermal conductivity of organic molecule, in this work, molecular dynamics simulations were conducted to study the thermal conductivity of materials with different functional groups. The models of molecules (Benzene,1-Propylamine, Acetone, Methoxyethane, Methyl acetate, Propionic acid, Propionaldehyde) were built in MCCCS Towhee program and the thermal conductivities were predicted by all-atom molecular dynamics simulations using Lammps program. The thermal conductivity predicted were compared with available experimental data. Satisfying agreement has been reached. In the future work, the influence of mixing carbon nanotube (CNT) filler in ethylene-vinyl acetate (EVA) would be investigated using the same strategy.