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Pressure‐dependent Elastic Coefficients of β‐HMX from Molecular Simulations
Author(s) -
Mathew Nithin,
Sewell Tommy
Publication year - 2018
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.201700286
Subject(s) - isotropy , statics , stiffness , force field (fiction) , molecular dynamics , hydrostatic pressure , elastic modulus , tensor (intrinsic definition) , thermodynamics , materials science , hydrostatic equilibrium , molecule , computational chemistry , physics , chemistry , classical mechanics , mathematics , geometry , quantum mechanics
The second‐order elastic stiffness tensor and isotropic moduli of β‐octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine (β‐HMX, P 2 1 / n space group setting) on the 0 K isotherm are presented for hydrostatic pressures between 10 −4 GPa and 30 GPa. 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.