Methods for Calibration of Prout-Tompkins Kinetics Parameters Using EZM Iteration and GLO

Wemhoff, A P ; Burnham, A K ; de Supinski, B ; Sexton, J ; Gunnels, J

Lawrence Livermore National Laboratory

关键词: Calibration;    37 Inorganic, Organic, Physical And Analytical Chemistry;    Algorithms;    Kinetics;   

DOI  :  10.2172/898464
RP-ID  :  UCRL-TR-225940
RP-ID  :  W-7405-ENG-48
RP-ID  :  898464

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来源: UNT Digital Library

【 摘 要 】

This document contains information regarding the standard procedures used to calibrate chemical kinetics parameters for the extended Prout-Tompkins model to match experimental data. Two methods for calibration are mentioned: EZM calibration and GLO calibration. EZM calibration matches kinetics parameters to three data points, while GLO calibration slightly adjusts kinetic parameters to match multiple points. Information is provided regarding the theoretical approach and application procedure for both of these calibration algorithms. It is recommended that for the calibration process, the user begin with EZM calibration to provide a good estimate, and then fine-tune the parameters using GLO. Two examples have been provided to guide the reader through a general calibrating process.