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Classical molecular dynamics with the AIREBO potential is used to investigate the thermal conductivity of both zigzag and armchair graphene nanoribbons possessing different densities of Stone–Thrower–Wales (STW) defects. Our results indicate that the presence of the defects can decrease thermal conductivity by more than 50%. The larger the defect density, the lower the conductivity, with the decrease...
In this study, classical molecular dynamics with the well-known van Beest, Kramer and van Santen potential are used for the first time to investigate the solid thermal conductivity of silica aerogel. Aerogel samples at various densities are obtained through negative pressure rupturing of dense silica samples, and reverse non-equilibrium molecular dynamics is employed to determine the thermal conductivity...
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