Evaluation of Thermal Conductivity by Using Non-Equilibrium MD

The nonequilibrium Molecular Dynamics (NEMD) method was used to evaluate the thermal conductivity of water, epoxy resin, and PMMA. VSOP was run consecutively, with models divided into multiple slabs to impose a temperature gradient. Thermal conductivity was calculated from the steady-state temperature distribution. Simulation results showed good agreement with experimental values, enabling evaluation of differences in thermal conductivity based on molecular structure.