Abstract
Molecular dynamics simulations using a recently developed quantum chemistry-based atomistic force field [J. Phys. Chem. B, 103 (1999) 3570 ] were performed in order to obtain unit cell parameters, coefficients of thermal expansion, and heats of sublimation for the three pure crystal polymorphs of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The predictions for β-, α-, and δ-HMX showed good agreement with the available experimental data. For the case of β-HMX, anisotropic sound speeds were calculated from the molecular dynamics simulation-predicted elastic coefficients and compared with recent Impulsive Stimulated Light Scattering (ISLS) sound speed measurements. The level of agreement is encouraging.
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Bedrov, D., Ayyagari, C., Smith, G.D. et al. Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force field. Journal of Computer-Aided Materials Design 8, 77–85 (2001). https://doi.org/10.1023/A:1020046817543
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DOI: https://doi.org/10.1023/A:1020046817543