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Molecular‐level reaction simulation for industrial‐scale fixed‐bed reactor in light cycle oil hydrocracking.

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Title: Molecular‐level reaction simulation for industrial‐scale fixed‐bed reactor in light cycle oil hydrocracking.
Authors: Ye, Lei1 (AUTHOR), Han, Xin2 (AUTHOR), Huang, Zeyi1 (AUTHOR), Zhu, Chaoqing1 (AUTHOR), Ma, Mingxuan1 (AUTHOR), Zhou, Peng1 (AUTHOR), Liu, Shuang1 (AUTHOR), Pu, Xin3 (AUTHOR), Zhao, Jigang1 (AUTHOR), Pan, Hui4 (AUTHOR) fiona_panhui@shiep.edu.cn, Yang, Qiang2 (AUTHOR) qyang@ecust.edu.cn, Liu, Jichang1,3 (AUTHOR) liujc@ecust.edu.cn
Source: AIChE Journal. May2026, Vol. 72 Issue 5, p1-19. 19p.
Subjects: Fixed bed reactors, Hydrocracking, Catalytic activity, Chemical kinetics, Molecular kinetics, Computational fluid dynamics, Chemical reactors, Fossil fuels
Abstract: This study integrates computational fluid dynamics (CFD) with molecular‐level reaction kinetics (MRK) to develop a three‐dimensional model for industrial fixed‐bed hydrocracking of light cycle oil. Validated with industrial data, the model accurately predicts product yields and molecular contents. This three‐dimensional model simulates the distributions of concentration, temperature, and velocity fields within the reactor under the coupled effects of multiple factors such as reaction, heat transfer, and mass transfer. It predicts potential local hot spots and identifies the root causes, such as reactor geometry, cold hydrogen injection rate, and chemical reactions. The CFD‐MRK framework successfully tracks the evolution of product distribution, hydrocarbon composition, and individual molecule content along the reactor. Furthermore, the model identifies boundary‐pushing operating conditions constrained by reactor performance and molecular metrics, thereby enhancing cost‐effectiveness. The CFD‐MRK methodology presents a promising numerical tool for optimizing reactor configurations and catalyst packing strategies, while enabling molecular‐level management of reaction processes. [ABSTRACT FROM AUTHOR]
Copyright of AIChE Journal is the property of Wiley-Blackwell 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.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 192785644
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Molecular‐level reaction simulation for industrial‐scale fixed‐bed reactor in light cycle oil hydrocracking.
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  Data: <searchLink fieldCode="AR" term="%22Ye%2C+Lei%22">Ye, Lei</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Han%2C+Xin%22">Han, Xin</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Huang%2C+Zeyi%22">Huang, Zeyi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhu%2C+Chaoqing%22">Zhu, Chaoqing</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ma%2C+Mingxuan%22">Ma, Mingxuan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhou%2C+Peng%22">Zhou, Peng</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liu%2C+Shuang%22">Liu, Shuang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Pu%2C+Xin%22">Pu, Xin</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhao%2C+Jigang%22">Zhao, Jigang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Pan%2C+Hui%22">Pan, Hui</searchLink><relatesTo>4</relatesTo> (AUTHOR)<i> fiona_panhui@shiep.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Yang%2C+Qiang%22">Yang, Qiang</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> qyang@ecust.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Liu%2C+Jichang%22">Liu, Jichang</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<i> liujc@ecust.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22AIChE+Journal%22">AIChE Journal</searchLink>. May2026, Vol. 72 Issue 5, p1-19. 19p.
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  Data: <searchLink fieldCode="DE" term="%22Fixed+bed+reactors%22">Fixed bed reactors</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrocracking%22">Hydrocracking</searchLink><br /><searchLink fieldCode="DE" term="%22Catalytic+activity%22">Catalytic activity</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+kinetics%22">Chemical kinetics</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+kinetics%22">Molecular kinetics</searchLink><br /><searchLink fieldCode="DE" term="%22Computational+fluid+dynamics%22">Computational fluid dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+reactors%22">Chemical reactors</searchLink><br /><searchLink fieldCode="DE" term="%22Fossil+fuels%22">Fossil fuels</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: This study integrates computational fluid dynamics (CFD) with molecular‐level reaction kinetics (MRK) to develop a three‐dimensional model for industrial fixed‐bed hydrocracking of light cycle oil. Validated with industrial data, the model accurately predicts product yields and molecular contents. This three‐dimensional model simulates the distributions of concentration, temperature, and velocity fields within the reactor under the coupled effects of multiple factors such as reaction, heat transfer, and mass transfer. It predicts potential local hot spots and identifies the root causes, such as reactor geometry, cold hydrogen injection rate, and chemical reactions. The CFD‐MRK framework successfully tracks the evolution of product distribution, hydrocarbon composition, and individual molecule content along the reactor. Furthermore, the model identifies boundary‐pushing operating conditions constrained by reactor performance and molecular metrics, thereby enhancing cost‐effectiveness. The CFD‐MRK methodology presents a promising numerical tool for optimizing reactor configurations and catalyst packing strategies, while enabling molecular‐level management of reaction processes. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of AIChE Journal is the property of Wiley-Blackwell 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.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1002/aic.70225
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      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 19
        StartPage: 1
    Subjects:
      – SubjectFull: Fixed bed reactors
        Type: general
      – SubjectFull: Hydrocracking
        Type: general
      – SubjectFull: Catalytic activity
        Type: general
      – SubjectFull: Chemical kinetics
        Type: general
      – SubjectFull: Molecular kinetics
        Type: general
      – SubjectFull: Computational fluid dynamics
        Type: general
      – SubjectFull: Chemical reactors
        Type: general
      – SubjectFull: Fossil fuels
        Type: general
    Titles:
      – TitleFull: Molecular‐level reaction simulation for industrial‐scale fixed‐bed reactor in light cycle oil hydrocracking.
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            NameFull: Ye, Lei
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            NameFull: Han, Xin
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            – D: 01
              M: 05
              Text: May2026
              Type: published
              Y: 2026
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