AB INITIO MOLECULAR DYNAMICS SIMULATIONS ON HIGH-TEMPERATURE REACTION RATES OF POTASSIUM OXIDES

2014 ◽  
Vol 13 (2) ◽  
pp. 141-155
Author(s):  
Yanhua Dong ◽  
Na Bi ◽  
Xiaojia Li
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Reaction Rates ◽  
Ab Initio Molecular Dynamics ◽  
Temperature Reaction ◽  
High Temperature Reaction ◽  
Potassium Oxides ◽  
Dynamics Simulations

Effects of boron defects on mechanical strengths of TiB2 at high temperature: ab initio molecular dynamics studies

2020 ◽  
Vol 22 (12) ◽  
pp. 6560-6571
Author(s):  
Shuchao Zhang ◽  
Hong Sun
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Mechanical Strength ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Elevated Temperatures ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Mechanical Strengths

We report ab initio molecular dynamics simulations on diffusions of boron interstitials in TiB2 that cause deterioration of its mechanical strength by reducing interactions between deformed boron layers and nearby Ti-layers at elevated temperatures.

Ab Initio Molecular Dynamics Simulations on High-Temperature Reaction Rates of Reactions KO+CO==K+CO2, KO+C=K+CO, and K2O+CO2==K2CO3

2014 ◽  
Vol 875-877 ◽  
pp. 1037-1041
Author(s):  
Yan Hua Dong ◽  
Xiao Jia Li
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Cross Sections ◽  
Reaction Rates ◽  
Molecular Collision ◽  
Collision Cross Sections ◽  
Reactive Trajectories ◽  
Dynamics Simulations

In this paper, we present a novel approach for calculating chemical reaction rates based on molecular collision theory, in which molecular collision cross sections are calculated by averaging over all reactive trajectories from ab initio molecular dynamics simulations. The molecular collision radius is determined by both reactive and non-reactive trajectories of molecular dynamics under constant temperature. Thus, both steric and temperature effects have been take into account for molecular collision cross sections. We have applied this approach to calculate reaction rates of reactions KO+CO==K+CO2, KO+C==K+CO, and K2O+CO2==K2CO3 under high temperature. It also shows that under higher temperature, the probabilities of a successful reaction resulting from particle collision are low, because the products are not stable.

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