期刊
AICHE JOURNAL
卷 60, 期 4, 页码 1336-1346出版社
WILEY
DOI: 10.1002/aic.14322
关键词
nonlinear programming; parallel computing; density functional theory; parameter estimation
资金
- DOE-Basic Energy Sciences
- 3M
- Department of Energy's Office of Biological and Environmental Research located at PNNL
- U.S. Department of Energy, Office of Science [DE-AC02-06CH11357, DE-AC02-05CH11231]
Microkinetic models, combined with experimentally measured reaction rates and orders, play a key role in elucidating detailed reaction mechanisms in heterogeneous catalysis and have typically been solved as systems of ordinary differential equations. In this work, we demonstrate a new approach to fitting those models to experimental data. For the specific example treated here, by reformulating a typical microkinetic model for a continuous stirred tank reactor to a system of nonlinear equations, we achieved a 1000-fold increase in solution speed. The reduced computational cost allows a more systematic search of the parameter space, leading to better fits to the available experimental data. We applied this approach to the problem of methanol synthesis by CO/CO2 hydrogenation over a supported-Cu catalyst, an important catalytic reaction with a large industrial interest and potential for large-scale CO2 chemical fixation. (c) 2013 American Institute of Chemical Engineers AIChE J, 60: 1336-1346, 2014
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