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Effect of Nanoporosity on the Thermal Conductivity of Amorphous Carbon


The thermal conductivity of nanoporous amorphous carbon at 300 K was predicted using equilibrium molecular dynamics simulations based on the Green-Kubo method. The adaptive intermolecular reactive empirical bond order (AIREBO) potential was used to model carbon-carbon atomic interactions. Nanoporous amorphous carbon was simulated by removing a spherical region of atoms from the amorphous carbon matrix. Pore diameter varied between 9.76 and 26.0 Å and porosity ranged from 5 to 40%. The predicted effective thermal conductivity of nanoporous amorphous carbon was in good agreement with the Maxwell Garnett effective medium approximation (EMA) for porosity between 0 and 40%. Furthermore, the effective thermal conductivity was found to be proportional to ρeff1.2 where ρeff is the effective density.

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