Construction of molecular structure and active site analysis of Zichang coking coal: experimental and computational study
In the study, the structural parameters of Zichang (ZC) coking coal from northern Shaanxi Province were examined. A theoretical calculation was employed to build a molecular structure model for ZC coal, as well as applying principles of quantum chemistry, the prediction of NMR spectrogram and densit...
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| Veröffentlicht in: | Environmental science and pollution research international 2024-09, Vol.31 (43), p.55648-55662 |
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| creator | Zhu, Hongqing Wang, Houwang Zhang, Jie Du, Wenzhou Niu, Kuo Duan, Jiahao Xie, Linhao |
| description | In the study, the structural parameters of Zichang (ZC) coking coal from northern Shaanxi Province were examined. A theoretical calculation was employed to build a molecular structure model for ZC coal, as well as applying principles of quantum chemistry, the prediction of NMR spectrogram and density for the model was achieved, and the molecular chemical formula was C
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. The molecular structure optimization and annealing kinetics calculations are based on molecular mechanics (MM) and molecular dynamics (MD). Subsequently, a representative simplified model was constructed using the aromatic structure as the fundamental unit. On this foundation, the electrostatic potential (ESP), atomic charge distribution, and energy level orbitals were analyzed for this simplified model. The outcomes of this research can serve as an essential guide for determining the reaction order of the active categories during the low-temperature oxidation process for ZC coking coal. |
| doi_str_mv | 10.1007/s11356-024-34891-6 |
| format | Article |
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. The molecular structure optimization and annealing kinetics calculations are based on molecular mechanics (MM) and molecular dynamics (MD). Subsequently, a representative simplified model was constructed using the aromatic structure as the fundamental unit. On this foundation, the electrostatic potential (ESP), atomic charge distribution, and energy level orbitals were analyzed for this simplified model. The outcomes of this research can serve as an essential guide for determining the reaction order of the active categories during the low-temperature oxidation process for ZC coking coal.</description><identifier>ISSN: 1614-7499</identifier><identifier>ISSN: 0944-1344</identifier><identifier>EISSN: 1614-7499</identifier><identifier>DOI: 10.1007/s11356-024-34891-6</identifier><identifier>PMID: 39240437</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Aquatic Pollution ; Atmospheric Protection/Air Quality Control/Air Pollution ; Carbon ; Charge distribution ; Coal ; Coal mining ; Coke ; Coking ; Dynamic structural analysis ; Earth and Environmental Science ; Ecotoxicology ; Electrostatic properties ; Energy charge ; Energy distribution ; Energy levels ; Environment ; Environmental Chemistry ; Environmental Health ; Fourier transforms ; Hydrocarbons ; Low temperature ; Molecular dynamics ; Molecular structure ; NMR ; Nuclear magnetic resonance ; Oxidation ; Oxidation process ; Quantum chemistry ; Rationality ; Research Article ; Science ; Waste Water Technology ; Water Management ; Water Pollution Control</subject><ispartof>Environmental science and pollution research international, 2024-09, Vol.31 (43), p.55648-55662</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><rights>2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c1716-431beb88f7380622a51ae9d204d1bab184f6a9c82dfb0904a15bf9d03d1f600e3</cites><orcidid>0000-0001-8709-6014</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11356-024-34891-6$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11356-024-34891-6$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/39240437$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Zhu, Hongqing</creatorcontrib><creatorcontrib>Wang, Houwang</creatorcontrib><creatorcontrib>Zhang, Jie</creatorcontrib><creatorcontrib>Du, Wenzhou</creatorcontrib><creatorcontrib>Niu, Kuo</creatorcontrib><creatorcontrib>Duan, Jiahao</creatorcontrib><creatorcontrib>Xie, Linhao</creatorcontrib><title>Construction of molecular structure and active site analysis of Zichang coking coal: experimental and computational study</title><title>Environmental science and pollution research international</title><addtitle>Environ Sci Pollut Res</addtitle><addtitle>Environ Sci Pollut Res Int</addtitle><description>In the study, the structural parameters of Zichang (ZC) coking coal from northern Shaanxi Province were examined. A theoretical calculation was employed to build a molecular structure model for ZC coal, as well as applying principles of quantum chemistry, the prediction of NMR spectrogram and density for the model was achieved, and the molecular chemical formula was C
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. The molecular structure optimization and annealing kinetics calculations are based on molecular mechanics (MM) and molecular dynamics (MD). Subsequently, a representative simplified model was constructed using the aromatic structure as the fundamental unit. On this foundation, the electrostatic potential (ESP), atomic charge distribution, and energy level orbitals were analyzed for this simplified model. 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Wang, Houwang ; Zhang, Jie ; Du, Wenzhou ; Niu, Kuo ; Duan, Jiahao ; Xie, Linhao</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c1716-431beb88f7380622a51ae9d204d1bab184f6a9c82dfb0904a15bf9d03d1f600e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Aquatic Pollution</topic><topic>Atmospheric Protection/Air Quality Control/Air Pollution</topic><topic>Carbon</topic><topic>Charge distribution</topic><topic>Coal</topic><topic>Coal mining</topic><topic>Coke</topic><topic>Coking</topic><topic>Dynamic structural analysis</topic><topic>Earth and Environmental Science</topic><topic>Ecotoxicology</topic><topic>Electrostatic properties</topic><topic>Energy charge</topic><topic>Energy distribution</topic><topic>Energy levels</topic><topic>Environment</topic><topic>Environmental Chemistry</topic><topic>Environmental Health</topic><topic>Fourier transforms</topic><topic>Hydrocarbons</topic><topic>Low temperature</topic><topic>Molecular dynamics</topic><topic>Molecular structure</topic><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>Oxidation</topic><topic>Oxidation process</topic><topic>Quantum chemistry</topic><topic>Rationality</topic><topic>Research Article</topic><topic>Science</topic><topic>Waste Water Technology</topic><topic>Water Management</topic><topic>Water Pollution Control</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhu, Hongqing</creatorcontrib><creatorcontrib>Wang, Houwang</creatorcontrib><creatorcontrib>Zhang, Jie</creatorcontrib><creatorcontrib>Du, Wenzhou</creatorcontrib><creatorcontrib>Niu, Kuo</creatorcontrib><creatorcontrib>Duan, Jiahao</creatorcontrib><creatorcontrib>Xie, Linhao</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Bacteriology Abstracts (Microbiology B)</collection><collection>Ecology Abstracts</collection><collection>Industrial and Applied Microbiology Abstracts (Microbiology A)</collection><collection>Pollution Abstracts</collection><collection>Toxicology Abstracts</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Algology Mycology and Protozoology Abstracts (Microbiology C)</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>MEDLINE - Academic</collection><jtitle>Environmental science and pollution research international</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhu, Hongqing</au><au>Wang, Houwang</au><au>Zhang, Jie</au><au>Du, Wenzhou</au><au>Niu, Kuo</au><au>Duan, Jiahao</au><au>Xie, Linhao</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Construction of molecular structure and active site analysis of Zichang coking coal: experimental and computational study</atitle><jtitle>Environmental science and pollution research international</jtitle><stitle>Environ Sci Pollut Res</stitle><addtitle>Environ Sci Pollut Res Int</addtitle><date>2024-09</date><risdate>2024</risdate><volume>31</volume><issue>43</issue><spage>55648</spage><epage>55662</epage><pages>55648-55662</pages><issn>1614-7499</issn><issn>0944-1344</issn><eissn>1614-7499</eissn><abstract>In the study, the structural parameters of Zichang (ZC) coking coal from northern Shaanxi Province were examined. A theoretical calculation was employed to build a molecular structure model for ZC coal, as well as applying principles of quantum chemistry, the prediction of NMR spectrogram and density for the model was achieved, and the molecular chemical formula was C
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. The molecular structure optimization and annealing kinetics calculations are based on molecular mechanics (MM) and molecular dynamics (MD). Subsequently, a representative simplified model was constructed using the aromatic structure as the fundamental unit. On this foundation, the electrostatic potential (ESP), atomic charge distribution, and energy level orbitals were analyzed for this simplified model. The outcomes of this research can serve as an essential guide for determining the reaction order of the active categories during the low-temperature oxidation process for ZC coking coal.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>39240437</pmid><doi>10.1007/s11356-024-34891-6</doi><tpages>15</tpages><orcidid>https://orcid.org/0000-0001-8709-6014</orcidid></addata></record> |
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| subjects | Aquatic Pollution Atmospheric Protection/Air Quality Control/Air Pollution Carbon Charge distribution Coal Coal mining Coke Coking Dynamic structural analysis Earth and Environmental Science Ecotoxicology Electrostatic properties Energy charge Energy distribution Energy levels Environment Environmental Chemistry Environmental Health Fourier transforms Hydrocarbons Low temperature Molecular dynamics Molecular structure NMR Nuclear magnetic resonance Oxidation Oxidation process Quantum chemistry Rationality Research Article Science Waste Water Technology Water Management Water Pollution Control |
| title | Construction of molecular structure and active site analysis of Zichang coking coal: experimental and computational study |
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