Molecular dynamics simulations of a chemical reaction; conditions for local equilibrium in a temperature gradient

2006 ◽  
Vol 8 (17) ◽  
pp. 2017 ◽  
Author(s):  
Jing Xu ◽  
Signe Kjelstrup ◽  
Dick Bedeaux
Keyword(s):  
Molecular Dynamics ◽  
Temperature Gradient ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Local Equilibrium ◽  
Reaction Conditions ◽  
Dynamics Simulations

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.

Large diffusion anisotropy and orientation sorting of phosphorene nanoflakes under a temperature gradient

Nanoscale ◽  
2018 ◽  
Vol 10 (4) ◽  
pp. 1660-1666 ◽  
Author(s):  
Yuan Cheng ◽  
Gang Zhang ◽  
Yingyan Zhang ◽  
Tienchong Chang ◽  
Qing-Xiang Pei ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Temperature Gradient ◽  
Molecular Dynamics Simulations ◽  
Thermal Gradient ◽  
Diffusion Anisotropy ◽  
Dynamics Simulations ◽  
Large Diffusion

We perform molecular dynamics simulations to investigate the motion of phosphorene nanoflakes on a large graphene substrate under a thermal gradient.

Sign in / Sign up

Export Citation Format

Share Document