Reactive molecular dynamics simulations of shock through a single crystal of pentaerythritol tetranitrate.

作者: Joanne Budzien , Aidan P. Thompson , Sergey V. Zybin

DOI: 10.1021/JP9016695

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摘要: Large-scale molecular dynamics simulations and the reactive force field ReaxFF were used to study shock-induced initiation in crystalline pentaerythritol tetranitrate (PETN). In the …

参考文章(21)
L. G. Green, E. L. Lee, DETONATION PRESSURE MEASUREMENTS ON PETN Presented at: 13th International Detonation Symposium, Norfolk, VA, United States, Jul 23 - Jul 28, 2006. ,(2006)
Adri C. T. van Duin, Reactive Force Fields Based on Quantum Mechanics for Applications to Materials at Extreme Conditions SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. ,vol. 845, pp. 581- 584 ,(2006) , 10.1063/1.2263389
I. I. Oleynik, Energetic Materials at High Compression: First‐Principles Density Functional Theory and Reactive Force Field Studies SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. ,vol. 845, pp. 573- 576 ,(2006) , 10.1063/1.2263387
C. S. Yoo, N. C. Holmes, P. C. Souers, C. J. Wu, F. H. Ree, J. J. Dick, Anisotropic shock sensitivity and detonation temperature of pentaerythritol tetranitrate single crystal Journal of Applied Physics. ,vol. 88, pp. 70- 75 ,(2000) , 10.1063/1.373626
W. L. Ng, J. E. Field, H. M. Hauser, Thermal, fracture, and laser‐induced decomposition of pentaerythritol tetranitrate Journal of Applied Physics. ,vol. 59, pp. 3945- 3952 ,(1986) , 10.1063/1.336743
Adri C. T. van Duin, Yehuda Zeiri, Faina Dubnikova, Ronnie Kosloff, William A. Goddard, Atomistic-Scale Simulations of the Initial Chemical Events in the Thermal Initiation of Triacetonetriperoxide Journal of the American Chemical Society. ,vol. 127, pp. 11053- 11062 ,(2005) , 10.1021/JA052067Y
Geert O. A. Janssens, Bart G. Baekelandt, Helge Toufar, Wilfried J. Mortier, Robert A. Schoonheydt, Comparison of Cluster and Infinite Crystal Calculations on Zeolites with the Electronegativity Equalization Method (EEM) The Journal of Physical Chemistry. ,vol. 99, pp. 3251- 3258 ,(1995) , 10.1021/J100010A041
Wilfried J. Mortier, Swapan K. Ghosh, S. Shankar, Electronegativity-equalization method for the calculation of atomic charges in molecules Journal of the American Chemical Society. ,vol. 108, pp. 4315- 4320 ,(1986) , 10.1021/JA00275A013