DC FieldValueLanguage
dc.contributor.authorKeil, Frerich-
dc.date.accessioned2019-09-25T10:36:38Z-
dc.date.available2019-09-25T10:36:38Z-
dc.date.issued2018-
dc.identifier.citationAnnual Review of Chemical and Biomolecular Engineering (9): 201-227 (2018)de_DE
dc.identifier.issn1947-5446de_DE
dc.identifier.urihttp://hdl.handle.net/11420/3435-
dc.description.abstractChemical reactor modelling based on insights and data on a molecular level has become reality over the last few years. Multiscale models describing elementary reaction steps and full microkinetic schemes, pore structures, multicomponent adsorption and diffusion inside pores, and entire reactors have been presented. Quantum mechanical (QM) approaches, molecular simulations (Monte Carlo and molecular dynamics), and continuum equations have been employed for this purpose. Some recent developments in these approaches are presented, in particular time-dependent QM methods, calculation of van der Waals forces, new approaches for force field generation, automatic setup of reaction schemes, and pore modelling. Multiscale simulations are discussed. Applications of these approaches to heterogeneous catalysis are demonstrated for examples that have found growing interest over the last few years, such as metal-port interactions,luence of pore geometry on reactions, noncovalent bonding, reaction dynamics, dynamic changes in catalyst nanoparticle structure, electrocatalysis, solvent effects in catalysis, and multiscale modelling.en
dc.language.isoende_DE
dc.relation.ispartofAnnual review of chemical and biomolecular engineeringde_DE
dc.subjectchemical reactorde_DE
dc.subjectheterogeneous catalysisde_DE
dc.subjectmolecular modellingde_DE
dc.subjectmultiscale modellingde_DE
dc.titleMolecular modelling for reactor designde_DE
dc.typeArticlede_DE
dc.type.diniarticle-
dcterms.DCMITypeText-
tuhh.abstract.englishChemical reactor modelling based on insights and data on a molecular level has become reality over the last few years. Multiscale models describing elementary reaction steps and full microkinetic schemes, pore structures, multicomponent adsorption and diffusion inside pores, and entire reactors have been presented. Quantum mechanical (QM) approaches, molecular simulations (Monte Carlo and molecular dynamics), and continuum equations have been employed for this purpose. Some recent developments in these approaches are presented, in particular time-dependent QM methods, calculation of van der Waals forces, new approaches for force field generation, automatic setup of reaction schemes, and pore modelling. Multiscale simulations are discussed. Applications of these approaches to heterogeneous catalysis are demonstrated for examples that have found growing interest over the last few years, such as metal-port interactions,luence of pore geometry on reactions, noncovalent bonding, reaction dynamics, dynamic changes in catalyst nanoparticle structure, electrocatalysis, solvent effects in catalysis, and multiscale modelling.de_DE
tuhh.publisher.doi10.1146/annurev-chembioeng-060817-084141-
tuhh.publication.instituteChemische Reaktionstechnik V-2de_DE
tuhh.type.opus(wissenschaftlicher) Artikel-
tuhh.institute.germanChemische Reaktionstechnik V-2de
tuhh.institute.englishChemische Reaktionstechnik V-2de_DE
tuhh.gvk.hasppnfalse-
dc.type.driverarticle-
dc.type.casraiJournal Article-
tuhh.container.volume9de_DE
tuhh.container.startpage201de_DE
tuhh.container.endpage227de_DE
item.languageiso639-1en-
item.grantfulltextnone-
item.openairetypeArticle-
item.cerifentitytypePublications-
item.creatorOrcidKeil, Frerich-
item.fulltextNo Fulltext-
item.creatorGNDKeil, Frerich-
item.openairecristypehttp://purl.org/coar/resource_type/c_6501-
crisitem.author.deptChemische Reaktionstechnik V-2-
crisitem.author.parentorgStudiendekanat Verfahrenstechnik-
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