Evaluation of thermal conductivity by using Non-Equilibrium MD

Posted by dhio
Thermal conductivity of water, epoxy resin and PMMA was evaluated by a series of VSOP (Molecular Dynamics : MD) calculation and Python scripts (Non-Equilibrium MD). Simulation box was divided into some slabs and a center slab was kept low temperature ,and end slabs were kept high temperature by using velocity scaling method. Thermal conductivity was calculated by obtained temperature gradient and heat flux.

Calculated thermal conductivity



Average temperature of each slab