ISSN:
0001-1541
Keywords:
Chemistry
;
Chemical Engineering
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Process Engineering, Biotechnology, Nutrition Technology
Notes:
The rate constants appearing in differential equations derived from proposed mechanisms for methane pyrolysis were estimated from published integral conversion data. Quasilinearization, capable of fitting the differential equation solutions directly to the integral data and therefore not requiring differentiation or transformations, was used. Since differential equations representing free radical reactions have coefficients varying over many orders of magnitude, implicit numerical integration was used to obtain the numerous particular and homogeneous solutions required in the execution of the algorithm. Convergence was achieved by replacing the concentrations after each iteration with values near the solution at that point and by repeatedly estimating a small number of parameters in a cyclic manner in order to improve starting estimates of all parameters simultaneously. The mechanisms attempted were considered plausible when they led to adequate data fits and reasonable rate constant estimates. The major contribution of the work is that the algorithm is capable of testing a mechanistic model over a relatively wide range of conditions with minimal experimental data.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/aic.690200413
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