scholarly journals Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials

Molecules ◽  
2016 ◽  
Vol 21 (2) ◽  
pp. 236 ◽  
Author(s):  
Roman Tsyshevsky ◽  
Onise Sharia ◽  
Maija Kuklja
Keyword(s):  
First Principles ◽  
Energetic Materials ◽  
Detonation Initiation ◽  
Molecular Theory ◽  
Decomposition Mechanisms

Predictions of Properties of Energetic Materials from First Principles

2009 ◽  
Author(s):  
Rafal Podeszwa ◽  
Betsy M. Rice ◽  
DeCarlos Taylor ◽  
Fazle Rob ◽  
Krzysztof Szalewicz
Keyword(s):  
First Principles ◽  
Energetic Materials

scholarly journals First-principles thermodynamics of energetic materials

2012 ◽  
Author(s):  
Aaron C. Landerville ◽  
Michael W. Conroy ◽  
You Lin ◽  
Mikalai M. Budzevich ◽  
Carter T. White ◽  
...  
Keyword(s):  
First Principles ◽  
Energetic Materials

Thermochemical properties of rare-earth oxyhydrides from first principles phonon calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (12) ◽  
pp. 9822-9826 ◽  
Author(s):  
Xin Liu ◽  
Tor Svendsen Bjørheim ◽  
Reidar Haugsrud
Keyword(s):  
Rare Earth ◽  
First Principles ◽  
Thermochemical Properties ◽  
Decomposition Mechanisms ◽  
Synthesis Routes

We determine the thermochemistry of the series of rare-earth oxyhydrides to predict possible synthesis routes and decomposition mechanisms.

Multi-dimensional mesoscale simulations of detonation initiation in energetic materials with density-based kinetics

2017 ◽  
Vol 22 (2) ◽  
pp. 291-315 ◽  
Author(s):  
Thomas Luther Jackson ◽  
Antoine M.D. Jost ◽  
Ju Zhang ◽  
Prashanth Sridharan ◽  
Guilherme Amadio
Keyword(s):  
Energetic Materials ◽  
Detonation Initiation ◽  
Mesoscale Simulations

scholarly journals Investigation on Adsorption and Decomposition Properties of CL-20/FOX-7 Molecules on MgH2(110) Surface by First-Principles

Molecules ◽  
2020 ◽  
Vol 25 (12) ◽  
pp. 2726
Author(s):  
Zhang Yang ◽  
Zhao Fengqi ◽  
Xu Siyu ◽  
Yang Fusheng ◽  
Yao Ergang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Nitro Group ◽  
First Principles ◽  
Energetic Materials ◽  
Crystal Surface ◽  
Metal Hydrides ◽  
Chemical Adsorption ◽  
Adsorption Energies ◽  
Decomposition Properties ◽  
Energetic Systems

Metal hydrides are regarded as promising hydrogen-supplying fuel for energetic materials while CL-20 (Hexanitrohexaazaisowurtzitane) and FOX-7 (1,1-Diamino-2,2-dinitroethylene) are typical principal components commonly used in energetic materials. Hence, it is interesting to explore the interactions between them for development of new energetic systems. In this paper, the adsorption and decomposition of CL-20 or FOX-7 molecules on the MgH2 (110) crystal surface were investigated by employing the First-Principles. In total, 18 adsorption configurations for CL-20/MgH2 (110) and 12 adsorption configurations for FOX-7/MgH2 (110) were considered. The geometric parameters for the configurations, adsorption energies, charge transfer, density of states, and decomposition mechanism were obtained and analyzed. In most of the configurations, chemical adsorption will occur. Moreover, the orientation of the nitro-group in CL-20 or FOX-7 with regard to the MgH2 (110) surface plays an important role on whether and how the energetic molecule decomposes. The adsorption and decomposition of CL-20 or FOX-7 on MgH2 could be attributed to the strong charge transfer between Mg atoms in the first layer of MgH2 (110) surface and oxygen as well as nitrogen atoms in the nitro-group of CL-20 or FOX-7 molecules.

scholarly journals First-principles study of decomposition mechanisms of Mg(BH4)2·2NH3 and LiMg(BH4)3·2NH3

RSC Advances ◽  
2017 ◽  
Vol 7 (49) ◽  
pp. 31027-31032 ◽  
Author(s):  
Xiaowei Chen ◽  
Renquan Li ◽  
Guanglin Xia ◽  
Hongsheng He ◽  
Xiuqing Zhang ◽  
...  
Keyword(s):  
Diffusion Barrier ◽  
First Principles ◽  
First Principles Study ◽  
Decomposition Mechanisms

Compared to that of Mg(BH4)2·2NH3, LiMg(BH4)3·2NH3 has a relatively high NH3 diffusion barrier and H2 formation barrier.

Sign in / Sign up

Export Citation Format

Share Document