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Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case.

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Title: Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case.
Authors: Agarwal, Umang1 (AUTHOR), Rigutto, Marcello S.1 (AUTHOR) marcello.rigutto@shell.com, Zuidema, Erik1 (AUTHOR), Jansen, A.P.J.2 (AUTHOR), Poursaeidesfahani, Ali3 (AUTHOR), Sharma, Shrinjay3 (AUTHOR), Dubbeldam, David4 (AUTHOR), Vlugt, Thijs J.H.3 (AUTHOR)
Source: Journal of Catalysis. Nov2022, Vol. 415, p37-50. 14p.
Subjects: Adsorption kinetics, Hydrocracking, Zeolites, Heptane, Carbenium ions, Porosity
Abstract: [Display omitted] • Separate quantification of reactant selectivity and transition state selectivity in heptane hydroisomerization and hydrocracking over zeolite Beta. • Kinetic description of the full heptane hydroisomerization and hydrocracking network including Configural Bias Monte Carlo – modeled adsorption terms for all components in zeolite Beta. • Intrinsic intraporous kinetics for zeolite Beta as a base case for studying structure dependent shape selectivity. 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. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Catalysis is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
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  Data: Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case.
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  Data: &lt;searchLink fieldCode=&quot;JN&quot; term=&quot;%22Journal+of+Catalysis%22&quot;&gt;Journal of Catalysis&lt;/searchLink&gt;. Nov2022, Vol. 415, p37-50. 14p.
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– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: [Display omitted] • Separate quantification of reactant selectivity and transition state selectivity in heptane hydroisomerization and hydrocracking over zeolite Beta. • Kinetic description of the full heptane hydroisomerization and hydrocracking network including Configural Bias Monte Carlo – modeled adsorption terms for all components in zeolite Beta. • Intrinsic intraporous kinetics for zeolite Beta as a base case for studying structure dependent shape selectivity. 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&lt; ethyl shift &lt; isom(B) ∼ crack(B2) &lt; crack(B1) &lt; crack(C) ∼ crack(D) &lt; crack(E) and apparently within each isomerization class, in terms of carbenium ions formally involved: sec → tert &lt; sec → sec ∼ tert → tert &lt; 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. [ABSTRACT FROM AUTHOR]
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  Data: &lt;i&gt;Copyright of Journal of Catalysis is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder&#39;s express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.&lt;/i&gt; (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1016/j.jcat.2022.09.026
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 14
        StartPage: 37
    Subjects:
      – SubjectFull: Adsorption kinetics
        Type: general
      – SubjectFull: Hydrocracking
        Type: general
      – SubjectFull: Zeolites
        Type: general
      – SubjectFull: Heptane
        Type: general
      – SubjectFull: Carbenium ions
        Type: general
      – SubjectFull: Porosity
        Type: general
    Titles:
      – TitleFull: Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case.
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            NameFull: Agarwal, Umang
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            NameFull: Rigutto, Marcello S.
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            NameFull: Zuidema, Erik
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            NameFull: Jansen, A.P.J.
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            NameFull: Poursaeidesfahani, Ali
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            – D: 01
              M: 11
              Text: Nov2022
              Type: published
              Y: 2022
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              Value: 415
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            – TitleFull: Journal of Catalysis
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