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Duan XH, Li WP, Pei CH, et al. Molecular dynamics simulations of void defects in the energetic material HMX. J Mol Model. 2013;19(9):3893-9doi: 10.1007/s00894-013-1924-7.
Duan, X. H., Li, W. P., Pei, C. H., & Zhou, X. Q. (2013). Molecular dynamics simulations of void defects in the energetic material HMX. Journal of molecular modeling, 19(9), 3893-9. https://doi.org/10.1007/s00894-013-1924-7
Duan, Xiao Hui, et al. "Molecular dynamics simulations of void defects in the energetic material HMX." Journal of molecular modeling vol. 19,9 (2013): 3893-9. doi: https://doi.org/10.1007/s00894-013-1924-7
Duan XH, Li WP, Pei CH, Zhou XQ. Molecular dynamics simulations of void defects in the energetic material HMX. J Mol Model. 2013 Sep;19(9):3893-9. doi: 10.1007/s00894-013-1924-7. Epub 2013 Jul 05. PMID: 23828248.
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J Mol Model. 2013 Sep;19(9):3893-9. doi: 10.1007/s00894-013-1924-7. Epub 2013 Jul 05.

Molecular dynamics simulations of void defects in the energetic material HMX.

Journal of molecular modeling

Xiao Hui Duan, Wen Peng Li, Chong Hua Pei, Xiao Qing Zhou

Affiliations

  1. State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang, 621010, People's Republic of China. [email protected]

PMID: 23828248 DOI: 10.1007/s00894-013-1924-7

Abstract

A molecular dynamics (MD) simulation was carried out to characterize the dynamic evolution of void defects in crystalline octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine (HMX). Different models were constructed with the same concentration of vacancies (10 %) to discuss the size effects of void. Energetic ground state properties were determined by annealing simulations. The void formation energy per molecule removed was found to be 55-63 kcal/mol(-1), and the average binding energy per molecule was between 32 and 34 kcal/mol(-1) according to the change in void size. Voids with larger size had lower formation energy. Local binding energies for molecules directly on the void surface decreased greatly compared to those in defect-free lattice, and then gradually increased until the distance away from the void surface was around 10 Å. Analysis of 1 ns MD simulations revealed that the larger the void size, the easier is void collapse. Mean square displacements (MSDs) showed that HMX molecules that had collapsed into void present liquid structure characteristics. Four unique low-energy conformers were found for HMX molecules in void: two whose conformational geometries corresponded closely to those found in HMX polymorphs and two, additional, lower energy conformers that were not seen in the crystalline phases. The ratio of different conformers changed with the simulated temperature, in that the ratio of α conformer increased with the increase in temperature.

References

  1. J Hazard Mater. 2010 Feb 15;174(1-3):175-80 - PubMed
  2. J Chem Phys. 2009 Nov 28;131(20):204903 - PubMed
  3. J Phys Chem B. 2011 Jan 20;115(2):278-87 - PubMed
  4. J Mol Model. 2013 Feb;19(2):803-9 - PubMed
  5. J Am Chem Soc. 2012 Jul 18;134(28):11815-20 - PubMed
  6. J Phys Chem Lett. 2013 Mar 7;4(5):730-4 - PubMed

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