Molecular-Level Catalytic Reforming Kinetic Model Based on Modified Structure-Oriented Lumping
A kinetic model for the catalytic reforming process was developed at the molecular level. The structure-oriented lumping (SOL) method was modified to fit catalytic reforming, and a structural increment was created to distinguish between the xylene isomers; the xylene isomers are important reforming...
Saved in:
| Published in | Industrial & engineering chemistry research Vol. 63; no. 16; pp. 6895 - 6905 |
|---|---|
| Main Authors | , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
American Chemical Society
12.04.2024
|
| Subjects | |
| Online Access | Get full text |
Cover
Loading…
| Abstract | A kinetic model for the catalytic reforming process was developed at the molecular level. The structure-oriented lumping (SOL) method was modified to fit catalytic reforming, and a structural increment was created to distinguish between the xylene isomers; the xylene isomers are important reforming products. To model the governing chemistry, a reaction network involving 140 molecules and 697 reactions was generated in terms of 16 reaction rules. Then, a mathematical model of the naphtha reforming process was developed and included a reaction kinetic model and a reformer reactor model. The linear free energy relation (LFER) method was used to reduce the kinetic parameters. Experiments under different conditions were conducted to optimize the parameters. The results showed that the calculated values of the product yield and molecular composition were in good agreement with the experimental data. The conversion of hydrocarbon molecules was revealed by calculating the distribution of the molecules in the reactor. Sensitivity analysis was performed to investigate the effect of the reaction temperature on the molecular transformations. |
|---|---|
| AbstractList | A kinetic model for the catalytic reforming process was developed at the molecular level. The structure-oriented lumping (SOL) method was modified to fit catalytic reforming, and a structural increment was created to distinguish between the xylene isomers; the xylene isomers are important reforming products. To model the governing chemistry, a reaction network involving 140 molecules and 697 reactions was generated in terms of 16 reaction rules. Then, a mathematical model of the naphtha reforming process was developed and included a reaction kinetic model and a reformer reactor model. The linear free energy relation (LFER) method was used to reduce the kinetic parameters. Experiments under different conditions were conducted to optimize the parameters. The results showed that the calculated values of the product yield and molecular composition were in good agreement with the experimental data. The conversion of hydrocarbon molecules was revealed by calculating the distribution of the molecules in the reactor. Sensitivity analysis was performed to investigate the effect of the reaction temperature on the molecular transformations. |
| Author | Chen, Wei Yang, Lei Li, Qunsheng Wang, Xinping Ji, Ye Jiang, Zilong Cai, Guangqing |
| AuthorAffiliation | PetroChina Planning and Engineering Institute Department of Petrochemical Industry State Key Laboratory of Chemical Resource Engineering |
| AuthorAffiliation_xml | – name: Department of Petrochemical Industry – name: PetroChina Planning and Engineering Institute – name: State Key Laboratory of Chemical Resource Engineering |
| Author_xml | – sequence: 1 givenname: Zilong orcidid: 0009-0005-6727-3876 surname: Jiang fullname: Jiang, Zilong organization: State Key Laboratory of Chemical Resource Engineering – sequence: 2 givenname: Guangqing surname: Cai fullname: Cai, Guangqing organization: PetroChina Planning and Engineering Institute – sequence: 3 givenname: Ye surname: Ji fullname: Ji, Ye organization: PetroChina Planning and Engineering Institute – sequence: 4 givenname: Lei surname: Yang fullname: Yang, Lei organization: PetroChina Planning and Engineering Institute – sequence: 5 givenname: Wei surname: Chen fullname: Chen, Wei organization: PetroChina Planning and Engineering Institute – sequence: 6 givenname: Xinping surname: Wang fullname: Wang, Xinping organization: PetroChina Planning and Engineering Institute – sequence: 7 givenname: Qunsheng orcidid: 0000-0003-1744-0355 surname: Li fullname: Li, Qunsheng email: liqs@mail.buct.edu.cn organization: State Key Laboratory of Chemical Resource Engineering |
| BookMark | eNp1UEtLAzEQDlLBtnr3uD_A1Dw2bfaoxRduKfi4uozpRFK2SUl2hf57s7RXTzPfaxi-CRn54JGQa85mnAl-CybNHJo4k4aVSvIzMuZKMKoyGpEx01pTpbW6IJOUtowxpcpyTL5WoUXTtxBpjb_YFkvooD10zhRvaEPcOf9TvDqPA7MKm-y4h4SbIvgBOuvy_t7F3nR9RLqODn2Xqbrf7XP0kpxbaBNeneaUfD4-fCyfab1-elne1RSElB3lRikQWmoAxHnJFygssMpYwxbVXLOqqqxFvchMlr5RqgoEFwCSayk3pZwSdrxrYkgpom320e0gHhrOmqGfJvfTDP00p35y5OYYGZRt6KPPD_5v_wPMw2xL |
| Cites_doi | 10.1016/j.cattod.2013.07.016 10.1016/j.ces.2021.116981 10.1021/ef402081x 10.1016/j.fuel.2018.08.033 10.1021/acs.iecr.0c04109 10.1016/S0009-2509(98)00518-1 10.1002/aic.690420925 10.1021/ef0000274 10.1016/j.fuel.2017.09.099 10.1021/acs.iecr.0c05653 10.1016/j.cej.2022.136684 10.1016/0009-2509(82)85037-9 10.1016/j.fuel.2011.05.022 10.1002/cctc.202001738 10.1016/j.ces.2018.10.007 10.1016/j.apenergy.2010.12.053 10.1016/j.ces.2019.01.050 10.1021/ie00028a003 10.1016/j.ces.2023.118833 10.1021/acs.energyfuels.8b00950 10.1016/0009-2509(96)00023-1 10.1016/S0009-2509(05)80015-6 10.1016/j.compchemeng.2016.04.020 10.1016/0098-1354(94)00009-D 10.1002/aic.690430319 10.1016/j.fuproc.2007.11.015 10.1021/ie00047a003 10.1016/S0920-5861(99)00136-4 10.2516/ogst/2016011 10.1021/ie060957w 10.1021/acs.iecr.7b01743 10.1021/acs.iecr.7b00320 10.1021/ie3022779 10.1021/ef800771x 10.1021/ie800607e 10.1016/j.fuel.2020.119978 10.1021/ie030433l 10.1021/ie00011a013 10.1016/j.energy.2007.11.006 10.1016/j.jtice.2013.11.001 10.1021/acs.energyfuels.7b03897 10.1021/ef201570s 10.1016/j.ces.2022.118189 10.1080/10916460902804598 10.1016/j.cej.2021.133764 10.1021/ie00040a008 10.1021/ie00024a007 10.1039/tf9353100875 10.1016/0021-9517(67)90168-6 10.1021/ie2025272 |
| ContentType | Journal Article |
| Copyright | 2024 American Chemical Society |
| Copyright_xml | – notice: 2024 American Chemical Society |
| DBID | AAYXX CITATION |
| DOI | 10.1021/acs.iecr.3c04531 |
| DatabaseName | CrossRef |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Engineering |
| EISSN | 1520-5045 |
| EndPage | 6905 |
| ExternalDocumentID | 10_1021_acs_iecr_3c04531 b815864164 |
| GroupedDBID | -~X .DC .K2 4.4 55A 5GY 5VS 6TJ 7~N AABXI ABMVS ABQRX ABUCX ACGFO ACJ ACS ADHLV AEESW AENEX AFEFF AHGAQ ALMA_UNASSIGNED_HOLDINGS AQSVZ BAANH CS3 CUPRZ DU5 EBS ED~ F5P GGK GNL IH9 JG~ LG6 P2P ROL TAE TN5 UI2 VF5 VG9 W1F WH7 ~02 53G AAYXX AGXLV CITATION |
| ID | FETCH-LOGICAL-a233t-1c55a2838aaee6417e2fa09cfc079680999ffe879cf7e2be359a212aa31833d43 |
| IEDL.DBID | ACS |
| ISSN | 0888-5885 |
| IngestDate | Fri Aug 23 02:14:36 EDT 2024 Tue Jun 04 11:04:22 EDT 2024 |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 16 |
| Language | English |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-a233t-1c55a2838aaee6417e2fa09cfc079680999ffe879cf7e2be359a212aa31833d43 |
| ORCID | 0009-0005-6727-3876 0000-0003-1744-0355 |
| PageCount | 11 |
| ParticipantIDs | crossref_primary_10_1021_acs_iecr_3c04531 acs_journals_10_1021_acs_iecr_3c04531 |
| PublicationCentury | 2000 |
| PublicationDate | 2024-04-12 |
| PublicationDateYYYYMMDD | 2024-04-12 |
| PublicationDate_xml | – month: 04 year: 2024 text: 2024-04-12 day: 12 |
| PublicationDecade | 2020 |
| PublicationTitle | Industrial & engineering chemistry research |
| PublicationTitleAlternate | Ind. Eng. Chem. Res |
| PublicationYear | 2024 |
| Publisher | American Chemical Society |
| Publisher_xml | – name: American Chemical Society |
| References | ref45/cit45 ref3/cit3 ref27/cit27 ref56/cit56 ref16/cit16 ref52/cit52 ref23/cit23 ref8/cit8 ref2/cit2 ref34/cit34 ref37/cit37 ref20/cit20 ref48/cit48 ref17/cit17 ref10/cit10 ref35/cit35 ref53/cit53 ref19/cit19 ref21/cit21 ref42/cit42 ref49/cit49 ref13/cit13 ref24/cit24 ref38/cit38 Fahim M. A. (ref46/cit46) 2009 ref50/cit50 ref54/cit54 Gong L. (ref33/cit33) 2017 ref6/cit6 Joshi P. V. (ref22/cit22) 1999; 2 ref36/cit36 ref18/cit18 ref11/cit11 ref25/cit25 ref29/cit29 ref32/cit32 ref39/cit39 ref14/cit14 ref5/cit5 Smith R. (ref9/cit9) 1959; 55 ref51/cit51 ref43/cit43 ref28/cit28 ref40/cit40 Peng B. (ref31/cit31) 1999 ref26/cit26 ref55/cit55 ref12/cit12 ref15/cit15 ref41/cit41 ref4/cit4 ref30/cit30 ref47/cit47 ref1/cit1 ref44/cit44 ref7/cit7 |
| References_xml | – ident: ref29/cit29 doi: 10.1016/j.cattod.2013.07.016 – ident: ref42/cit42 doi: 10.1016/j.ces.2021.116981 – ident: ref34/cit34 doi: 10.1021/ef402081x – ident: ref7/cit7 doi: 10.1016/j.fuel.2018.08.033 – ident: ref40/cit40 doi: 10.1021/acs.iecr.0c04109 – ident: ref26/cit26 doi: 10.1016/S0009-2509(98)00518-1 – ident: ref6/cit6 doi: 10.1002/aic.690420925 – ident: ref13/cit13 doi: 10.1021/ef0000274 – ident: ref1/cit1 doi: 10.1016/j.fuel.2017.09.099 – ident: ref30/cit30 doi: 10.1021/acs.iecr.0c05653 – ident: ref18/cit18 doi: 10.1016/j.cej.2022.136684 – volume-title: Molecular Modeling of Petroleum Processes year: 1999 ident: ref31/cit31 contributor: fullname: Peng B. – ident: ref45/cit45 doi: 10.1016/0009-2509(82)85037-9 – ident: ref14/cit14 doi: 10.1016/j.fuel.2011.05.022 – ident: ref2/cit2 doi: 10.1002/cctc.202001738 – ident: ref36/cit36 doi: 10.1016/j.ces.2018.10.007 – ident: ref3/cit3 doi: 10.1016/j.apenergy.2010.12.053 – ident: ref35/cit35 doi: 10.1016/j.ces.2019.01.050 – ident: ref53/cit53 doi: 10.1021/ie00028a003 – ident: ref37/cit37 doi: 10.1016/j.ces.2023.118833 – ident: ref24/cit24 doi: 10.1021/acs.energyfuels.8b00950 – ident: ref39/cit39 doi: 10.1016/0009-2509(96)00023-1 – ident: ref55/cit55 doi: 10.1016/S0009-2509(05)80015-6 – ident: ref17/cit17 doi: 10.1016/j.compchemeng.2016.04.020 – ident: ref21/cit21 doi: 10.1016/0098-1354(94)00009-D – ident: ref10/cit10 doi: 10.1002/aic.690430319 – ident: ref23/cit23 doi: 10.1016/j.fuproc.2007.11.015 – ident: ref20/cit20 doi: 10.1021/ie00047a003 – ident: ref49/cit49 doi: 10.1016/S0920-5861(99)00136-4 – ident: ref5/cit5 doi: 10.2516/ogst/2016011 – volume-title: Molecular Characterisation and Modelling of Hydroprocesses year: 2017 ident: ref33/cit33 contributor: fullname: Gong L. – ident: ref19/cit19 doi: 10.1021/ie00028a003 – ident: ref27/cit27 doi: 10.1021/ie060957w – start-page: 95 volume-title: Fundamentals of Petroleum Refining year: 2009 ident: ref46/cit46 contributor: fullname: Fahim M. A. – ident: ref8/cit8 doi: 10.1021/acs.iecr.7b01743 – volume: 55 start-page: 76 year: 1959 ident: ref9/cit9 publication-title: Chem. Eng. Prog. contributor: fullname: Smith R. – ident: ref16/cit16 doi: 10.1021/acs.iecr.7b00320 – ident: ref4/cit4 doi: 10.1021/ie3022779 – ident: ref48/cit48 doi: 10.1021/ef800771x – ident: ref28/cit28 doi: 10.1021/ie800607e – ident: ref41/cit41 doi: 10.1016/j.fuel.2020.119978 – ident: ref56/cit56 doi: 10.1021/ie030433l – ident: ref38/cit38 doi: 10.1021/ie00011a013 – ident: ref32/cit32 doi: 10.1016/j.energy.2007.11.006 – ident: ref11/cit11 doi: 10.1016/j.jtice.2013.11.001 – ident: ref47/cit47 doi: 10.1021/acs.energyfuels.7b03897 – ident: ref50/cit50 doi: 10.1021/ef201570s – ident: ref44/cit44 doi: 10.1016/j.ces.2022.118189 – ident: ref12/cit12 doi: 10.1080/10916460902804598 – ident: ref43/cit43 doi: 10.1016/j.cej.2021.133764 – ident: ref54/cit54 doi: 10.1021/ie00040a008 – ident: ref25/cit25 doi: 10.1021/ie00024a007 – ident: ref51/cit51 doi: 10.1039/tf9353100875 – ident: ref52/cit52 doi: 10.1016/0021-9517(67)90168-6 – ident: ref15/cit15 doi: 10.1021/ie2025272 – volume: 2 start-page: 169 year: 1999 ident: ref22/cit22 publication-title: Rev. Proc. Chem. Eng. contributor: fullname: Joshi P. V. |
| SSID | ssj0005544 |
| Score | 2.4911592 |
| Snippet | A kinetic model for the catalytic reforming process was developed at the molecular level. The structure-oriented lumping (SOL) method was modified to fit... |
| SourceID | crossref acs |
| SourceType | Aggregation Database Publisher |
| StartPage | 6895 |
| SubjectTerms | Kinetics, Catalysis, and Reaction Engineering |
| Title | Molecular-Level Catalytic Reforming Kinetic Model Based on Modified Structure-Oriented Lumping |
| URI | http://dx.doi.org/10.1021/acs.iecr.3c04531 |
| Volume | 63 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwjZ3PS8MwFMeDzIse_C3OX-SgBw-pTdu06VGHY-im4BzsZEnSBIbSid0O-tf7XlfZ8Afs2PyivCR9H5qX7yPkDEXNJDeSxdqPWCR8x1KRc2YT8KaI7LHGu8O9-7gziG6HYjiXyfl5gh_wS2VKbwQI5YUG8AOvTK8GCewNxKBWfx7OIarErVCBN4mkqI8k_xoBHZEpFxzRgkdpb85SE5WVECEGkrx404n2zOdvmcYlXnaLbNRgSa9mK2GbrNhih6wvyA3ukufedy5c1sVYIdrCfzcf0IE-WoRXaEXvoD2WYJK0V3oNTi6n4wIfRw5wlfYrwdnpu2UPKJEMwEq7sCSg6x4ZtG-eWh1W51dgKgjDCeNGCAV4IZWyNo54YgOn_NQ44ydpLJEdnbMygRKo0jYUqQJPpxR-B8I8CvdJoxgX9oBQmVqjgC5cmKrI5VrCYNz6XCulteFpk5yDabJ6f5RZdfQd8AwL0V5Zba8mufielOxtJrfxb9vDJcc8ImsBkAirBBqPSQPMZE-AJCb6tFpCX34Tw9Y |
| link.rule.ids | 315,783,787,2772,27088,27936,27937,57066,57116 |
| linkProvider | American Chemical Society |
| linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwlV07T8MwELYqGICBN6I8PcDA4BIncR4jVFSFpkXqQ-pEZDuOVIFSRNoBfj13aUorBBKMudgn62zn-xT7viPkAkXNAq4D5inLZa6wUhaKhDPjA5oiZfcU5g63O15z4D4MxbBC-DwXBgaRg6e8OMRfqAvwa7SNgEnVHA0sBDOnV4UPeIlsqN5b3OoQRf1W2DuYUBSI8mTyJw-IRzpfwqMlYGlske7XkIr7JM-16UTV9Mc3tcZ_jXmbbJY0k97M1sUOqZhsl2wsiQ_ukaf2vDIui_DmEK3jn5x36EC7BqkstKItaI8WLJn2Qm8B8hI6zvBxlAJ5pb1Cfnb6ZtgjCiYDfaURLBDouk8Gjbt-vcnKagtM2o4zYVwLIYFsBFIa47ncN3YqrVCn2vJDL0AmmaYm8MECr5RxRCgB96TEr4KTuM4BWcnGmTkkNAiNlsA1UieUbpqoAJxxY3ElpVKah1VyCaGJy92Sx8VBuM1jNGK84jJeVXI1n5v4dSa-8Wvboz_6PCdrzX47iqP7TuuYrNvAUVgh3XhCViBk5hQ4xkSdFavqE81JzDs |
| linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwlV1LT8MwDI6mISE48EaMZw5w4JDRtE0fxzGYgD1AjKGdqJI0kSbQNrHtAL8eu-tgQiDBsW5iRU5Sf6rtz4QcI6lZxHXEAuX4zBeOZbFIOTMheFOE7IHC2uFmK7jq-Ddd0S0QMauFgUWMQNMoC-LjrR6mNmcY4Gco7wGaKnsakAhWTy-IkGfR2Uq1_ZXZIbIernB_sKgoEnl08icN6JP0aM4nzTmX2ip5_FxWllPyXJ6MVVm_f2Ns_Pe618hKDjdpZXo-1knB9DfI8hwJ4SZ5as465LIGZhDRKv7ReYMJ9N4gpIVRtA7jUYKt017oObi-lA76-NizAGJpO6OhnbwadovEyQBjaQMOCkzdIp3a5UP1iuVdF5h0PW_MuBZCAuiIpDQm8HloXCudWFvthHEQIaK01kQhSOCVMp6IJfg_KfHr4KW-t02K_UHf7BAaxUZLwBzWi6VvUxWBMm4crqRUSvO4RE7ANEl-a0ZJFhB3eYJCtFeS26tETmf7kwynJBy_jt39o84jsnh3UUsa1636HllyAaqwjMFxnxTBYuYAoMZYHWYH6wNzW861 |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Molecular-Level+Catalytic+Reforming+Kinetic+Model+Based+on+Modified+Structure-Oriented+Lumping&rft.jtitle=Industrial+%26+engineering+chemistry+research&rft.au=Jiang%2C+Zilong&rft.au=Cai%2C+Guangqing&rft.au=Ji%2C+Ye&rft.au=Yang%2C+Lei&rft.date=2024-04-12&rft.pub=American+Chemical+Society&rft.issn=0888-5885&rft.eissn=1520-5045&rft.volume=63&rft.issue=16&rft.spage=6895&rft.epage=6905&rft_id=info:doi/10.1021%2Facs.iecr.3c04531&rft.externalDocID=b815864164 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0888-5885&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0888-5885&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0888-5885&client=summon |