Heuristics for chemical species identification in dense systems
作者： Betsy M. Rice , William D. Mattson , James P. Larentzos , Edward F. C. Byrd
DOI: 10.1063/5.0015664
关键词:
摘要: A new approach to identify chemical species from molecular dynamics (MD) simulations of reacting materials under extreme temperatures and pressures is presented. The approach is …
scitation.org
sci-hub.st 参考文章(142)
Alejandro Strachan, Initial Chemical Events in the Energetic Material RDX under Shock Loading: Role of Defects SHOCK COMPRESSION OF CONDENSED MATTER - 2003: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. ,vol. 706, pp. 895- 898 ,(2004) , 10.1063/1.1780381
Jürg Hutter, Marcella Iannuzzi, Florian Schiffmann, Joost VandeVondele, cp2k: atomistic simulations of condensed matter systems Wiley Interdisciplinary Reviews: Computational Molecular Science. ,vol. 4, pp. 15- 25 ,(2014) , 10.1002/WCMS.1159
Kaushik L. Joshi, Santanu Chaudhuri, Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots Physical Chemistry Chemical Physics. ,vol. 17, pp. 18790- 18801 ,(2015) , 10.1039/C5CP00950B
Dezhou Guo, Qi An, Sergey V. Zybin, William A. Goddard III, Fenglei Huang, Bin Tang, The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics Journal of Materials Chemistry. ,vol. 3, pp. 5409- 5419 ,(2015) , 10.1039/C4TA06858K
Naomi Rom, Sergey V. Zybin, Adri C. T. van Duin, William A. Goddard, Yehuda Zeiri, Gil Katz, Ronnie Kosloff, Density-dependent liquid nitromethane decomposition: molecular dynamics simulations based on ReaxFF. Journal of Physical Chemistry A. ,vol. 115, pp. 10181- 10202 ,(2011) , 10.1021/JP202059V
Joost VandeVondele, Jürg Hutter, An efficient orbital transformation method for electronic structure calculations Journal of Chemical Physics. ,vol. 118, pp. 4365- 4369 ,(2003) , 10.1063/1.1543154
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Tzu-Ray Shan, Aidan P Thompson, Shock-induced hotspot formation and chemical reaction initiation in PETN containing a spherical void Journal of Physics: Conference Series. ,vol. 500, pp. 172009- ,(2014) , 10.1088/1742-6596/500/17/172009
Laurence E. Fried, The Reactivity of Energetic Materials at Extreme Conditions Reviews in Computational Chemistry. ,vol. 25, pp. 159- 190 ,(2006) , 10.1002/9780470189078.CH4
C. Hartwigsen, S. Goedecker, J. Hutter, Relativistic separable dual-space Gaussian pseudopotentials from H to Rn Physical Review B. ,vol. 58, pp. 3641- 3662 ,(1998) , 10.1103/PHYSREVB.58.3641