Please use this identifier to cite or link to this item: https://doi.org/10.1002/aic.12446
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dc.titleConstruction of an ab initio kinetic model for industrial ethane pyrolysis
dc.contributor.authorSun, W.
dc.contributor.authorSaeys, M.
dc.date.accessioned2014-10-09T06:45:13Z
dc.date.available2014-10-09T06:45:13Z
dc.date.issued2011-09
dc.identifier.citationSun, W., Saeys, M. (2011-09). Construction of an ab initio kinetic model for industrial ethane pyrolysis. AIChE Journal 57 (9) : 2458-2471. ScholarBank@NUS Repository. https://doi.org/10.1002/aic.12446
dc.identifier.issn00011541
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/88692
dc.description.abstractThe industrial steam cracking of ethane was simulated using an ab initio kinetic model. The reaction network consists of 20 species and 150 reversible elementary reactions. The thermodynamic and kinetic parameters were obtained from ab initio CBS-QB3 and W1U calculations and agree well with available experimental data. Predicted C 2H 6, C 2H 4, and H 2 yields are within 5% of experimental data for the three sets of conditions tested. Though CH 4 yields and outlet temperatures are particularly sensitive to the accuracy of the kinetic parameters, they are simulated with an accuracy of better than 10%. Larger deviations for the C 3H 6 and C 2H 2 yields are attributed to the limited size of the reaction network. The effect of total pressure on the rate coefficients was evaluated using Quantum Rice-Ramsberger-Kassel theory with the Modified Strong-Collision approximation, and was found to be relatively minor for the reaction conditions tested. This study hence demonstrates the feasibility of simulating complex radical reactions using a predictive kinetic model derived from state-of-the-art quantum chemical calculations. © 2010 American Institute of Chemical Engineers (AIChE).
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1002/aic.12446
dc.sourceScopus
dc.subjectAb initio calculations
dc.subjectEthane steam cracking
dc.subjectModeling
dc.typeArticle
dc.contributor.departmentCHEMICAL & BIOMOLECULAR ENGINEERING
dc.description.doi10.1002/aic.12446
dc.description.sourcetitleAIChE Journal
dc.description.volume57
dc.description.issue9
dc.description.page2458-2471
dc.description.codenAICEA
dc.identifier.isiut000294094800016
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