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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.

Calculated thermal conductivity.
  Simulation Experiment
Water 0.974 0.6
Epoxy resin 0.238 0.259
PMMA 0.179 0.183

Unit : W/(m・K)

Average temperature of each slab. Average temperature of each slab.

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