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国际能源材料和化学驱动期刊
ESCI SJR: 0.149 SNIP: 0.16 CiteScore™: 0.29

ISSN 打印: 2150-766X
ISSN 在线: 2150-7678

国际能源材料和化学驱动期刊

DOI: 10.1615/IntJEnergeticMaterialsChemProp.2014010504
pages 141-155

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

Yanhua Dong
College of Computer, Jilin Normal University, Siping, 136000, China; Department of Electronics and Communication Engineering, Harbin Industrial Technology University, Harbin 150001, China
Na Bi
College of Computer, Jilin Normal University, Siping, 136000, China
Xiaojia Li
College of Computer, Jilin Normal University, Siping, 136000, China

ABSTRACT

In this paper, we present a new 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 the reactive and non-reactive trajectories of molecular dynamics under constant temperature. Thus, both steric and temperature effects have been take into account for the molecular collision cross sections. We have applied this approach to calculate the reaction rates of reactions KO + CO = K + CO2, KO + C = K + CO, and K2O + CO2 = K2CO3 under high temperature. A comparison with other theories shows that the results are reasonably accurate. It also shows that under higher temperature the probabilities of successful reaction resulting from particle collision are low because the products are not stable.


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