Evaluation of Thermal Conductivity by Using Non-Equilibrium MD.

The thermal conductivity of water, epoxy resin, and PMMA was evaluated by a series of VSOP (Molecular Dynamics, MD) calculations and Python scripts (Non-Equilibrium MD). The simulation box was divided into a series of slabs. The center slab was kept at a low temperature, and the end slabs were kept at a high temperature using the velocity scaling method. The thermal conductivity was calculated from the obtained temperature gradient and heat flux.