Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/355180
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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampGusmão, Gabriel Sabença-
dc.typeArtigopt_BR
dc.titleA general and robust approach for defining and solving microkinetic catalytic systemspt_BR
dc.contributor.authorGusmão, Gabriel S.-
dc.contributor.authorChristopher, Phillip-
dc.subjectCatalisadorespt_BR
dc.subject.otherlanguageCatalystspt_BR
dc.description.abstractRecent approaches for the rational design of heterogeneous catalysts have relied on first‐principles‐based microkinetic modeling to efficiently screen large phase spaces of catalytic materials for optimal activity and selectivity. Microkinetic modeling allows the calculation of catalytic rate and selectivity under a given set of conditions without a priori assumptions of rate or selectivity controlling steps by simultaneously solving nonlinear algebraic equations comprising species mass balances bound by the pseudo steady‐state approximation. We introduce a general approach to define and solve microkinetic systems that relies solely on its stoichiometric matrix and kinetic parameters of considered reaction steps. Our approach relies on linearization of the microkinetic system, enabling analytical calculation of system derivatives for use in quasi‐Newton solution schemes that exhibit excellent robustness and efficiency with minimal dependence on initial conditionspt_BR
dc.relation.ispartofAIChE journalpt_BR
dc.publisher.cityHoboken, NJpt_BR
dc.publisher.countryEstados Unidospt_BR
dc.publisherWileypt_BR
dc.date.issued2015-
dc.date.monthofcirculationJan.pt_BR
dc.language.isoengpt_BR
dc.description.volume61pt_BR
dc.description.issuenumber1pt_BR
dc.description.firstpage188pt_BR
dc.description.lastpage199pt_BR
dc.rightsFechadopt_BR
dc.sourceWOSpt_BR
dc.identifier.eissn1547-5905pt_BR
dc.identifier.doi10.1002/aic.14627pt_BR
dc.identifier.urlhttps://aiche.onlinelibrary.wiley.com/doi/full/10.1002/aic.14627pt_BR
dc.description.sponsorshipCOORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPESpt_BR
dc.description.sponsordocumentnumberSem informaçãopt_BR
dc.date.available2021-02-03T13:13:54Z-
dc.date.accessioned2021-02-03T13:13:54Z-
dc.description.provenanceSubmitted by Thais de Brito Barroso (tbrito@unicamp.br) on 2021-02-03T13:13:54Z No. of bitstreams: 0. Added 1 bitstream(s) on 2021-05-24T16:47:32Z : No. of bitstreams: 1 000346598500017.pdf: 469926 bytes, checksum: 9d7ec53cff963a1263e3d74ba833a0b7 (MD5)en
dc.description.provenanceMade available in DSpace on 2021-02-03T13:13:54Z (GMT). No. of bitstreams: 0 Previous issue date: 2015en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/355180-
dc.contributor.departmentSem informaçãopt_BR
dc.contributor.unidadeFaculdade de Engenharia Químicapt_BR
dc.identifier.source000346598500017pt_BR
dc.creator.orcidSem informaçãopt_BR
dc.type.formArtigopt_BR
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