Integrated Simulation System for Soft Materials.

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.