Molecular dynamics simulations of shock loading of nearly fully dense granular Ni–Al composites

2019 ◽  
Vol 21 (36) ◽  
pp. 20252-20261
Author(s):  
Yongnan Xiong ◽  
Xiaofan Li ◽  
Shifang Xiao ◽  
Huiqiu Deng ◽  
Bowen Huang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Shock Loading ◽  
Shock Propagation ◽  
Inhomogeneous Deformation ◽  
Reaction Characteristics ◽  
Dynamics Simulations

We used molecular dynamics simulations to study the shock propagation, inhomogeneous deformation, and initiation of the chemical reaction characteristics of nearly fully dense reactive Ni–Al composites.

Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma

2016 ◽  
Vol 18 (11) ◽  
pp. 7808-7819 ◽  
Author(s):  
Hiroshi Ito ◽  
Takuya Kuwahara ◽  
Kentaro Kawaguchi ◽  
Yuji Higuchi ◽  
Nobuki Ozawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Chemical Reaction Dynamics ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics ◽  
O2 Plasma

Simulations based on tight-binding quantum chemical molecular dynamics are performed to elucidate SiC etching mechanisms and to study SiC surface reactions with SF5 radicals and O atoms.

scholarly journals Thermal decomposition of isolated and crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane according to ab initio molecular dynamics simulations

RSC Advances ◽  
2017 ◽  
Vol 7 (14) ◽  
pp. 8347-8356 ◽  
Author(s):  
Dong Xiang ◽  
Weihua Zhu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Decomposition Mechanism ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Subsequent Decomposition

We performed ab initio molecular dynamics simulations to study the initiation chemical reaction and subsequent decomposition mechanism of a 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowutrzitane (TEX) crystal at 2160 K.

Dehydrogenation and Rehydrogenation of Ammonia Borane under Shock Loading: Ab Initio Molecular Dynamics Simulations

2020 ◽  
Vol 124 (50) ◽  
pp. 27300-27308
Author(s):  
Yao-Yao Huang ◽  
Lin-Xiang Ji ◽  
Lan-Ting Shi ◽  
Hai-Chao Ren ◽  
Zheng-Hua He ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Shock Loading ◽  
Ammonia Borane ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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