• Corpus ID: 239015982

Thermal conductivity of $\beta$-HMX from equilibrium molecular dynamics simulations

@inproceedings{Pereverzev2021ThermalCO,
  title={Thermal conductivity of \$\beta\$-HMX from equilibrium molecular dynamics simulations},
  author={Andrey Pereverzev and Thomas D. Sewell},
  year={2021}
}
The closely related Green-Kubo and Helfand moment approaches are applied to obtain the thermal conductivity tensor of β -1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (β -HMX) at T = 300 K and P = 1 atm from equilibrium molecular dynamics (MD) simulations. Direct application of the Green-Kubo formula exhibits slow convergence of the integrated thermal conductivity values even for long (120 ns) simulation times. To partially mitigate this slow convergence we developed a numerical procedure that… 

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