A Mechanistic Model of the Pyrolysis Chemistry of 4-(1-Naphthylmethyl)bibenzyl as a Probe of Hydrocarbon Structure/Reactivity Relationships
A mechanistic model of the pyrolysis chemistry of 4-(1-naphthylmethyl)bibenzyl (NBBM) was developed. The elementary steps within NBBM hydropyrolysis reaction families were summarized in the form of reaction matrices, each with a set of associated rules. The pyrolysis model was constructed through th...
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| Veröffentlicht in: | Industrial & engineering chemistry research 1995-12, Vol.34 (12), p.4244-4253 |
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| container_title | Industrial & engineering chemistry research |
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| creator | Walter, Timothy D Klein, Michael T |
| description | A mechanistic model of the pyrolysis chemistry of 4-(1-naphthylmethyl)bibenzyl (NBBM) was developed. The elementary steps within NBBM hydropyrolysis reaction families were summarized in the form of reaction matrices, each with a set of associated rules. The pyrolysis model was constructed through the application of the matrices and rules to the components of the reacting system. The kinetics within each reaction family were constrained to follow Polanyi relationships. The Polanyi relation parameters were regressed to fit the model predictions with observed experimental yields for NBBM hydropyrolysis at 420 C. The model was validated by the close agreement between experimental findings and model predictions and then used to probe the controlling mechanisms of NBBM pyrolysis. |
| doi_str_mv | 10.1021/ie00039a014 |
| format | Article |
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The elementary steps within NBBM hydropyrolysis reaction families were summarized in the form of reaction matrices, each with a set of associated rules. The pyrolysis model was constructed through the application of the matrices and rules to the components of the reacting system. The kinetics within each reaction family were constrained to follow Polanyi relationships. The Polanyi relation parameters were regressed to fit the model predictions with observed experimental yields for NBBM hydropyrolysis at 420 C. The model was validated by the close agreement between experimental findings and model predictions and then used to probe the controlling mechanisms of NBBM pyrolysis.</description><identifier>ISSN: 0888-5885</identifier><identifier>EISSN: 1520-5045</identifier><identifier>DOI: 10.1021/ie00039a014</identifier><identifier>CODEN: IECRED</identifier><language>eng</language><publisher>Washington, DC: American Chemical Society</publisher><subject>02 PETROLEUM ; ACTIVATION ENERGY ; AROMATICS ; CHEMICAL REACTION KINETICS ; Chemistry ; COMBUSTION PROPERTIES ; Exact sciences and technology ; HYDROCARBONS ; Kinetics and mechanisms ; MATHEMATICAL MODELS ; MOLECULAR STRUCTURE ; Organic chemistry ; PETROLEUM ; PHYSICAL PROPERTIES ; PYROLYSIS ; Reactivity and mechanisms ; REGRESSION ANALYSIS</subject><ispartof>Industrial & engineering chemistry research, 1995-12, Vol.34 (12), p.4244-4253</ispartof><rights>1996 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a392t-e56ba093002a91fe4c808c06b2df81de22f224194e3f4adccee6ae272c14d9db3</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/ie00039a014$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ie00039a014$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,881,2752,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=2934099$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/183085$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Walter, Timothy D</creatorcontrib><creatorcontrib>Klein, Michael T</creatorcontrib><title>A Mechanistic Model of the Pyrolysis Chemistry of 4-(1-Naphthylmethyl)bibenzyl as a Probe of Hydrocarbon Structure/Reactivity Relationships</title><title>Industrial & engineering chemistry research</title><addtitle>Ind. Eng. Chem. Res</addtitle><description>A mechanistic model of the pyrolysis chemistry of 4-(1-naphthylmethyl)bibenzyl (NBBM) was developed. The elementary steps within NBBM hydropyrolysis reaction families were summarized in the form of reaction matrices, each with a set of associated rules. The pyrolysis model was constructed through the application of the matrices and rules to the components of the reacting system. The kinetics within each reaction family were constrained to follow Polanyi relationships. The Polanyi relation parameters were regressed to fit the model predictions with observed experimental yields for NBBM hydropyrolysis at 420 C. The model was validated by the close agreement between experimental findings and model predictions and then used to probe the controlling mechanisms of NBBM pyrolysis.</description><subject>02 PETROLEUM</subject><subject>ACTIVATION ENERGY</subject><subject>AROMATICS</subject><subject>CHEMICAL REACTION KINETICS</subject><subject>Chemistry</subject><subject>COMBUSTION PROPERTIES</subject><subject>Exact sciences and technology</subject><subject>HYDROCARBONS</subject><subject>Kinetics and mechanisms</subject><subject>MATHEMATICAL MODELS</subject><subject>MOLECULAR STRUCTURE</subject><subject>Organic chemistry</subject><subject>PETROLEUM</subject><subject>PHYSICAL PROPERTIES</subject><subject>PYROLYSIS</subject><subject>Reactivity and mechanisms</subject><subject>REGRESSION ANALYSIS</subject><issn>0888-5885</issn><issn>1520-5045</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1995</creationdate><recordtype>article</recordtype><recordid>eNpt0EFrFDEUwPFBLLi2nvwCEQQrZdokk-wmx7Joa9nq0q7gLbzJvGFSZydLkhXHr-CXbpaR4qGX5PB-Ccm_KN4yes4oZxcOKaWVBsrEi2LGJKelpEK-LGZUKVVKpeSr4nWMD5lJKcSs-HtJbtF2MLiYnCW3vsGe-JakDsl6DL4fo4tk2eE2gzAeRqI8ZeVX2HWpG_stHtaPtatx-DP2BCIBsg6-xgO9HpvgLYTaD-Q-hb1N-4AXdwg2uV8ujeQOe0jOD7Fzu3hSHLXQR3zzbz8uvn_-tFlel6tvV1-Wl6sSKs1TiXJeA9UVpRw0a1FYRZWl85o3rWINct5yLpgWWLUCGmsR54B8wS0TjW7q6rh4N93r859NtC7lAtYPA9pkmKqoktmcTcYGH2PA1uyC20IYDaPm0Nr81zrr95PeQbTQtwEG6-LTEa4rQbXOrJxYbom_n8YQfpr5olpIs1nfm5vNlb75sRKGZf9h8mCjefD7MOQszz7gEZkJm_0</recordid><startdate>19951201</startdate><enddate>19951201</enddate><creator>Walter, Timothy D</creator><creator>Klein, Michael T</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>19951201</creationdate><title>A Mechanistic Model of the Pyrolysis Chemistry of 4-(1-Naphthylmethyl)bibenzyl as a Probe of Hydrocarbon Structure/Reactivity Relationships</title><author>Walter, Timothy D ; Klein, Michael T</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a392t-e56ba093002a91fe4c808c06b2df81de22f224194e3f4adccee6ae272c14d9db3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1995</creationdate><topic>02 PETROLEUM</topic><topic>ACTIVATION ENERGY</topic><topic>AROMATICS</topic><topic>CHEMICAL REACTION KINETICS</topic><topic>Chemistry</topic><topic>COMBUSTION PROPERTIES</topic><topic>Exact sciences and technology</topic><topic>HYDROCARBONS</topic><topic>Kinetics and mechanisms</topic><topic>MATHEMATICAL MODELS</topic><topic>MOLECULAR STRUCTURE</topic><topic>Organic chemistry</topic><topic>PETROLEUM</topic><topic>PHYSICAL PROPERTIES</topic><topic>PYROLYSIS</topic><topic>Reactivity and mechanisms</topic><topic>REGRESSION ANALYSIS</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Walter, Timothy D</creatorcontrib><creatorcontrib>Klein, Michael T</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Industrial & engineering chemistry research</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Walter, Timothy D</au><au>Klein, Michael T</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A Mechanistic Model of the Pyrolysis Chemistry of 4-(1-Naphthylmethyl)bibenzyl as a Probe of Hydrocarbon Structure/Reactivity Relationships</atitle><jtitle>Industrial & engineering chemistry research</jtitle><addtitle>Ind. Eng. Chem. Res</addtitle><date>1995-12-01</date><risdate>1995</risdate><volume>34</volume><issue>12</issue><spage>4244</spage><epage>4253</epage><pages>4244-4253</pages><issn>0888-5885</issn><eissn>1520-5045</eissn><coden>IECRED</coden><abstract>A mechanistic model of the pyrolysis chemistry of 4-(1-naphthylmethyl)bibenzyl (NBBM) was developed. The elementary steps within NBBM hydropyrolysis reaction families were summarized in the form of reaction matrices, each with a set of associated rules. The pyrolysis model was constructed through the application of the matrices and rules to the components of the reacting system. The kinetics within each reaction family were constrained to follow Polanyi relationships. The Polanyi relation parameters were regressed to fit the model predictions with observed experimental yields for NBBM hydropyrolysis at 420 C. The model was validated by the close agreement between experimental findings and model predictions and then used to probe the controlling mechanisms of NBBM pyrolysis.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><doi>10.1021/ie00039a014</doi><tpages>10</tpages></addata></record> |
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| identifier | ISSN: 0888-5885 |
| ispartof | Industrial & engineering chemistry research, 1995-12, Vol.34 (12), p.4244-4253 |
| issn | 0888-5885 1520-5045 |
| language | eng |
| recordid | cdi_crossref_primary_10_1021_ie00039a014 |
| source | ACS Publications |
| subjects | 02 PETROLEUM ACTIVATION ENERGY AROMATICS CHEMICAL REACTION KINETICS Chemistry COMBUSTION PROPERTIES Exact sciences and technology HYDROCARBONS Kinetics and mechanisms MATHEMATICAL MODELS MOLECULAR STRUCTURE Organic chemistry PETROLEUM PHYSICAL PROPERTIES PYROLYSIS Reactivity and mechanisms REGRESSION ANALYSIS |
| title | A Mechanistic Model of the Pyrolysis Chemistry of 4-(1-Naphthylmethyl)bibenzyl as a Probe of Hydrocarbon Structure/Reactivity Relationships |
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