Abo Bibliothek: Guest
Digitales Portal Digitale Bibliothek eBooks Zeitschriften Referenzen und Berichte Forschungssammlungen
International Journal of Energetic Materials and Chemical Propulsion
ESCI SJR: 0.149 SNIP: 0.16 CiteScore™: 0.29

ISSN Druckformat: 2150-766X
ISSN Online: 2150-7678

International Journal of Energetic Materials and Chemical Propulsion

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

ABSTRAKT

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.


Articles with similar content:

FORECAST OF THE CHEMICAL AND TRANSPORT PROPERTIES OF A CARBON-OXYGEN PLASMA IN ISOCHORIC CONDITIONS
Progress in Plasma Processing of Materials, 2001, Vol.0, 2001, issue
Guy Delluc, Bernard Pateyron, Pierre Fauchais
FORECAST OF THE CHEMICAL AND TRANSPORT PROPERTIES OF A CARBON-OXYGEN PLASMA IN ISOCHORIC CONDITIONS
High Temperature Material Processes: An International Quarterly of High-Technology Plasma Processes, Vol.15, 2011, issue 2
Guy Delluc, Bernard Pateyron, Pierre Fauchais
CALCULATION OF COMBINED DIFFUSION COEFFICIENTS FROM THE SIMPLIFIED THEORY OF TRANSPORT PROPERTIES
Progress in Plasma Processing of Materials, 2001, Vol.0, 2001, issue
A. Lefort, M. F. Elchinger, Jacque Aubreton, Pierre Fauchais, V. Rat, P. Andre
NOx FORMATIONS IN DILUTED CH4/H2 COUNTERFLOW DIFFUSION FLAMES
International Journal of Energy for a Clean Environment, Vol.4, 2003, issue 4
G. J. Rortveit, J. E. Hustad
CALCULATION OF COMBINED DIFFUSION COEFFICIENTS FROM THE SIMPLIFIED THEORY OF TRANSPORT PROPERTIES
High Temperature Material Processes: An International Quarterly of High-Technology Plasma Processes, Vol.15, 2011, issue 2
A. Lefort, M. F. Elchinger, Jacque Aubreton, Pierre Fauchais, V. Rat, P. Andre