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Items: 1 to 20 of 150

1.

Shock initiated thermal and chemical responses of HMX crystal from ReaxFF molecular dynamics simulation.

Zhou T, Song H, Liu Y, Huang F.

Phys Chem Chem Phys. 2014 Jul 21;16(27):13914-31. doi: 10.1039/c4cp00890a. Epub 2014 Jun 5.

PMID:
24899535
2.
3.

Effects of defects on thermal decomposition of HMX via ReaxFF molecular dynamics simulations.

Zhou TT, Huang FL.

J Phys Chem B. 2011 Jan 20;115(2):278-87. doi: 10.1021/jp105805w. Epub 2010 Dec 13.

PMID:
21142162
4.

Initial decomposition of the condensed-phase β-HMX under shock waves: molecular dynamics simulations.

Ge NN, Wei YK, Ji GF, Chen XR, Zhao F, Wei DQ.

J Phys Chem B. 2012 Nov 26;116(46):13696-704. doi: 10.1021/jp309120t. Epub 2012 Nov 13.

PMID:
23078752
5.

Initial chemical events in shocked octahydro-1,3,5,7-tetranitro-1,3,5,7- tetrazocine: a new initiation decomposition mechanism.

Zhu W, Huang H, Huang H, Xiao H.

J Chem Phys. 2012 Jan 28;136(4):044516. doi: 10.1063/1.3679384.

PMID:
22299900
6.

Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique.

Ge NN, Wei YK, Zhao F, Chen XR, Ji GF.

J Mol Model. 2014 Jul;20(7):2350. doi: 10.1007/s00894-014-2350-1. Epub 2014 Jun 28.

PMID:
24969846
7.

Anisotropic responses and initial decomposition of condensed-phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multiscale shock technique.

Ge NN, Wei YK, Song ZF, Chen XR, Ji GF, Zhao F, Wei DQ.

J Phys Chem B. 2014 Jul 24;118(29):8691-9. doi: 10.1021/jp502432g. Epub 2014 Jul 1.

PMID:
24964079
8.

Dynamic Responses and Initial Decomposition under Shock Loading: A DFTB Calculation Combined with MSST Method for β-HMX with Molecular Vacancy.

He ZH, Chen J, Ji GF, Liu LM, Zhu WJ, Wu Q.

J Phys Chem B. 2015 Aug 20;119(33):10673-81. doi: 10.1021/acs.jpcb.5b05081. Epub 2015 Aug 6.

PMID:
26218325
9.

Hot spot formation and chemical reaction initiation in shocked HMX crystals with nanovoids: a large-scale reactive molecular dynamics study.

Zhou T, Lou J, Zhang Y, Song H, Huang F.

Phys Chem Chem Phys. 2016 Jul 14;18(26):17627-45. doi: 10.1039/c6cp02015a. Epub 2016 Jun 16.

PMID:
27307079
10.

[Study on thermal decomposition of HMX energetic materials by in-situ FTIR spectroscopy].

Liu XY, Wang XC, Huang YG, Zheng MX, Wang L, Jiang Y, Luo YW.

Guang Pu Xue Yu Guang Pu Fen Xi. 2006 Feb;26(2):251-4. Chinese.

PMID:
16826899
11.

Molecular dynamics simulations of AP/HMX composite with a modified force field.

Zhu W, Wang X, Xiao J, Zhu W, Sun H, Xiao H.

J Hazard Mater. 2009 Aug 15;167(1-3):810-6. doi: 10.1016/j.jhazmat.2009.01.052. Epub 2009 Jan 23.

PMID:
19231074
12.

Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.

Isayev O, Gorb L, Qasim M, Leszczynski J.

J Phys Chem B. 2008 Sep 4;112(35):11005-13. doi: 10.1021/jp804765m. Epub 2008 Aug 8.

PMID:
18686996
13.

Anisotropic shock sensitivity in a single crystal δ-cyclotetramethylene tetranitramine: a reactive molecular dynamics study.

Zhou TT, Lou JF, Song HJ, Huang FL.

Phys Chem Chem Phys. 2015 Mar 28;17(12):7924-35. doi: 10.1039/c4cp05575f.

PMID:
25721038
14.

Theoretical studies of solid bicyclo-HMX: effects of hydrostatic pressure and temperature.

Qiu L, Zhu WH, Xiao JJ, Xiao HM.

J Phys Chem B. 2008 Apr 3;112(13):3882-93. doi: 10.1021/jp070863f. Epub 2008 Mar 11.

PMID:
18331016
15.

How does low temperature coupled with different pressures affect initiation mechanisms and subsequent decompositions in nitramine explosive HMX?

Wu Q, Xiong G, Zhu W, Xiao H.

Phys Chem Chem Phys. 2015 Sep 21;17(35):22823-31. doi: 10.1039/c5cp03257a. Epub 2015 Aug 12.

PMID:
26264421
16.

Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation.

Nomura K, Kalia RK, Nakano A, Vashishta P, van Duin AC, Goddard WA 3rd.

Phys Rev Lett. 2007 Oct 5;99(14):148303. Epub 2007 Oct 5.

PMID:
17930730
17.

Density-dependent liquid nitromethane decomposition: molecular dynamics simulations based on ReaxFF.

Rom N, Zybin SV, van Duin AC, Goddard WA 3rd, Zeiri Y, Katz G, Kosloff R.

J Phys Chem A. 2011 Sep 15;115(36):10181-202. doi: 10.1021/jp202059v. Epub 2011 Aug 24.

PMID:
21812413
18.

Burnett-Cattaneo continuum theory for shock waves.

Holian BL, Mareschal M, Ravelo R.

Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Feb;83(2 Pt 2):026703. Epub 2011 Feb 10. Erratum in: Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Feb;83(2 Pt 2):029902.

PMID:
21405926
19.

Influence of exothermic chemical reactions on laser-induced shock waves.

Gottfried JL.

Phys Chem Chem Phys. 2014 Oct 21;16(39):21452-66. doi: 10.1039/c4cp02903h. Epub 2014 Sep 3.

PMID:
25182866
20.

Ab initio equation of state of the organic molecular crystal: beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine.

Zerilli FJ, Kuklja MM.

J Phys Chem A. 2010 Apr 29;114(16):5372-6. doi: 10.1021/jp911767q.

PMID:
20364852
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