Доступ предоставлен для: Guest
Портал Begell Электронная Бибилиотека e-Книги Журналы Справочники и Сборники статей Коллекции
International Journal of Energetic Materials and Chemical Propulsion
ESCI SJR: 0.142 SNIP: 0.16 CiteScore™: 0.29

ISSN Печать: 2150-766X
ISSN Онлайн: 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

Краткое описание

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:

A NUMERICAL STUDY OF CROSS FLOW COMPACT HEAT EXCHANGERS
ICHMT DIGITAL LIBRARY ONLINE, Vol.4, 2001, issue
L. A. Luo, Daniel Tondeur, U. D'Ortona
MASS SPECTROMETRIC, LASER-INDUCED FLUORESCENCE AND CHEMICAL KINETIC MODELING STUDIES OF N2O AND NO2, BURNER-STABILIZED FLAMES
International Heat Transfer Conference 13, Vol.0, 2006, issue
D. Venizelos, J. Cabalo, R. Sausa
EFFECTS OF LINE DOPPLER SHIFT ON INFRARED RADIATION IN HIGH VELOCITY FLOWS
ICHMT DIGITAL LIBRARY ONLINE, Vol.7, 1995, issue
Jean Taine, Laurent Pierrot, Anouar Soufiani
RECENT STUDIES OF THE KINETICS OF SOLID BORON GASIFICATION BY B2O3(g) AND THEIR CHEMICAL PROPULSION IMPLICATIONS
International Journal of Energetic Materials and Chemical Propulsion, Vol.2, 1993, issue 1-6
Daniel E. Rosner, Alessandro Gomez, Roni Zvuloni
QUALITATIVE AND QUANTITATIVE INVESTIGATION OF SHOCK TUBE THERMAL DECOMPOSITION OF ACETYLENE
High Temperature Material Processes: An International Quarterly of High-Technology Plasma Processes, Vol.22, 2018, issue 4
Mikhail V. Doroshko