Thermal Conductivity of Crystalline Polypyrrole
The purpose of this project is to investigate the thermal conductivity of crystalline polypyrrole (PPy) along its three-crystal directions. LAMMPS, a molecular dynamics simulator, was used to simulate PPy in a steady, crystalline state. PPy is parameterized and simulated from melting temperature to cooling temperature, thus allowing PPy to crystallize. Through analyzing the heat flux of crystalline PPy, the thermal conductivity along its three-crystal directions can be determined. Future work includes changing the parameters of the simulation and analyzing the simulated values to other PPy experiments.