Pressure-dependent Elastic Coefficients of -HMX from Molecular Simulations

N Mathew and T Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 43, 223-227 (2018).

DOI: 10.1002/prep.201700286

The second-order elastic stiffness tensor and isotropic moduli of -octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (-HMX, P2(1)/n space group setting) on the 0K isotherm are presented for hydrostatic pressures between 10(-4)GPa and 30GPa. The results were obtained from molecular statics simulations using a validated all-atom flexible- molecule force field. Comparisons to previous experimental and computational determinations are provided.

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