Title :
KinFitSim: a powerful kinetic simulator and mechanism fitting tool
Author :
Platz, M.S. ; Svir, I.B. ; Oleinick, A.I. ; Klymenko, O.V.
Author_Institution :
Dept. of Chem., Ohio State Univ., Columbus, OH, USA
Abstract :
The mathematical package for simulation of kinetic mechanisms and fitting experimental data (KinFitSim) is presented. The KinFitSim package consists of two major parts. The first part is the kinetic simulator (KS) featuring an advanced kinetic mechanism compilation algorithm and an automatic simulation procedure itself, and the second part is the fitting simulator (FS) for automated fitting of the simulated response of a chemical system with the experimental one.
Keywords :
chemistry computing; linear differential equations; reaction kinetics; KinFitSim; automatic simulation; chemical system; fitting simulator; kinetic mechanism compilation algorithm; kinetic simulator; mechanism fitting tool; simulated response; Chemicals; Chemistry; Computational modeling; Differential equations; Gears; Kinetic theory; Laboratories; Mathematical model; Packaging; Performance evaluation;
Conference_Titel :
Advanced Optoelectronics and Lasers, 2003. Proceedings of CAOL 2003. First International Conference on
Print_ISBN :
0-7803-7948-9
DOI :
10.1109/CAOL.2003.1250513
