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

2015 ◽  
Vol 17 (12) ◽  
pp. 7924-7935 ◽  
Author(s):  
Ting-Ting Zhou ◽  
Jian-Feng Lou ◽  
Hua-Jie Song ◽  
Feng-Lei Huang
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Shock Compression ◽  
Slip Plane ◽  
Reactive Molecular Dynamics ◽  
Shock Sensitivity ◽  
Cyclotetramethylene Tetranitramine

Anisotropic sensitivity is related to different intermolecular steric arrangements across the slip plane induced by shock compression along various orientations.

A reactive molecular dynamics study on the anisotropic sensitivity in single crystal α-cyclotetramethylene tetranitramine

RSC Advances ◽  
2015 ◽  
Vol 5 (12) ◽  
pp. 8609-8621 ◽  
Author(s):  
Ting-Ting Zhou ◽  
Yan-Geng Zhang ◽  
Jian-Feng Lou ◽  
Hua-Jie Song ◽  
Feng-Lei Huang
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Shock Compression ◽  
Slip Plane ◽  
Reactive Molecular Dynamics ◽  
Cyclotetramethylene Tetranitramine

Anisotropic sensitivity is related to the different intermolecular steric arrangements across the slip plane induced by shock compression along various orientations.

Computer Simulation of Bending Plastic Deformation and Creation of Dislocations in Copper Thin Films

1994 ◽  
Vol 367 ◽  
Author(s):  
H. Tsukahara ◽  
Y. Niwa ◽  
T. Takayama ◽  
Masao Doyama
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
Plastic Deformation ◽  
Single Crystal ◽  
Slip Plane ◽  
Molecular Dynamics Method ◽  
Copper Single Crystal ◽  
Small Single Crystal ◽  
Dynamics Method

AbstractA small single crystal of copper with a notch has been bent by use of the molecular dynamics method. The bend axis was [110]. Dislocations were created near the tip of the notch and moved on (111) slip plane. Pulling a copper single crystal, half dislocations were created in such a way that the bending was compensated.

scholarly journals A Study of the Shock Sensitivity of Energetic Single Crystals by Large-Scale Ab Initio Molecular Dynamics Simulations

Nanomaterials ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 1251 ◽  
Author(s):  
Lei Zhang ◽  
Yi Yu ◽  
Meizhen Xiang
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Ab Initio ◽  
Single Crystals ◽  
Energetic Materials ◽  
Large Scale ◽  
Decomposition Reaction ◽  
Ab Initio Molecular Dynamics ◽  
Shock Sensitivity ◽  
Reaction Initiation

Understanding the reaction initiation of energetic single crystals under external stimuli is a long-term challenge in the field of high energy density materials. Herewith, we developed an ab initio molecular dynamics method based on the multiscale shock technique (MSST) and reported the reaction initiation mechanism by performing large-scale simulations for the sensitive explosive benzotrifuroxan (BTF), insensitive explosive triaminotrinitrobenzene (TATB), four polymorphs of hexanitrohexaazaisowurtzitane (CL-20) pristine crystals and five novel CL-20 cocrystals. A theoretical indicator, tinitiation, the delay of decomposition reaction under shock, was proposed to characterize the shock sensitivity of energetic single crystal, which was proved to be reliable and satisfactorily consistent with experiments. We found that it was the coupling of heat and pressure that drove the shock reaction, wherein the vibrational spectra, the specific heat capacity, as well as the strength of the trigger bonds were the determinants of the shock sensitivity. The intermolecular hydrogen bonds were found to effectively buffer the system from heating, thereby delaying the decomposition reaction and reducing the shock sensitivity of the energetic single crystal. Theoretical rules for synthesizing novel energetic materials with low shock sensitivity were given. Our work is expected to provide a useful reference for the understanding, certifying and adjusting of the shock sensitivity of novel energetic materials.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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