Print Email Facebook Twitter Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms Title Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case Author Agarwal, Umang (Shell Global Solutions International B.V.) Rigutto, Marcello S. (Shell Global Solutions International B.V.) Zuidema, Erik (Shell Global Solutions International B.V.) Jansen, A. P.J. (Shell Technology Centre Bangalore) Poursaeidesfahani, A. (TU Delft Process and Energy) Sharma, S. (Shell Technology Centre Bangalore) Dubbeldam, David (Universiteit van Amsterdam) Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) Department Process and Energy Date 2022 Abstract A reactor model that deconvolutes thermodynamics of adsorption of hydrocarbon in the pores of zeolite Beta, obtained by Configurational-bias Monte Carlo simulations, from intrinsic, intraporous kinetics of hydroisomerization and hydrocracking reactions, provides a good quantitative description of all significant reactions in the kinetic network for interconversion and cracking of different heptane isomers. Activation enthalpies obtained for intraporous reactions follow the expected order according to the carbenium ion formalism: methyl shift< ethyl shift < isom(B) ∼ crack(B2) < crack(B1) < crack(C) ∼ crack(D) < crack(E) and apparently within each isomerization class, in terms of carbenium ions formally involved: sec → tert < sec → sec ∼ tert → tert < tert → sec. except for the ethyl shift reaction forming 3-ethylpentane. Cracking happens primarily through 2,4-dimethylpentane (type B2), regardless of the initial reactant. The model can be subsequently used to separate the effect of pore structure on selective adsorption and on intraporous reaction kinetics. Zeolite Beta will serve as a base case for a comparison of different zeolite structures. Subject Bifunctional catalysisHydrocrackingHydroisomerizationMolecular simulationShape selectivityZeolite catalysis To reference this document use: http://resolver.tudelft.nl/uuid:3869e9ce-d1b9-4cca-b820-d10f3e302ea0 DOI https://doi.org/10.1016/j.jcat.2022.09.026 ISSN 0021-9517 Source Journal of Catalysis, 415, 37-50 Part of collection Institutional Repository Document type journal article Rights © 2022 Umang Agarwal, Marcello S. Rigutto, Erik Zuidema, A. P.J. Jansen, A. Poursaeidesfahani, S. Sharma, David Dubbeldam, T.J.H. Vlugt Files PDF 1_s2.0_S0021951722004079_main.pdf 4.1 MB Close viewer /islandora/object/uuid:3869e9ce-d1b9-4cca-b820-d10f3e302ea0/datastream/OBJ/view