Quantitative structure–property relationship study on heat of fusion for ionic liquids
► Quantum mechanical geometry optimization of 44 ionic liquids. ► Development of QSPR models for fusion heat of ionic liquids. ► Correlation and prediction using the developed QSPR models. Heat of fusion is an important property for the application of ionic liquids (ILs) as phase change materials. F...
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| Veröffentlicht in: | Fluid phase equilibria 2011-12, Vol.312, p.7-13 |
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| container_title | Fluid phase equilibria |
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| creator | Bai, Liguang Zhu, Jiqin Chen, Biaohua |
| description | ► Quantum mechanical geometry optimization of 44 ionic liquids. ► Development of QSPR models for fusion heat of ionic liquids. ► Correlation and prediction using the developed QSPR models.
Heat of fusion is an important property for the application of ionic liquids (ILs) as phase change materials. For 40 ionic liquids whose experimental data of fusion heat being available, the lowest energy structure of each ionic liquid is calculated by Gaussian 03 software with B3LYP functional and a 6-31G* basis set. The most effective descriptors were selected by means of stepwise method. Then quantitative structure–property relationship (QSPR) models for different types of ILs were developed and evaluated by external datasets. The developed QSPR models can give reasonable correlation and prediction accuracy. |
| doi_str_mv | 10.1016/j.fluid.2011.09.005 |
| format | Article |
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Heat of fusion is an important property for the application of ionic liquids (ILs) as phase change materials. For 40 ionic liquids whose experimental data of fusion heat being available, the lowest energy structure of each ionic liquid is calculated by Gaussian 03 software with B3LYP functional and a 6-31G* basis set. The most effective descriptors were selected by means of stepwise method. Then quantitative structure–property relationship (QSPR) models for different types of ILs were developed and evaluated by external datasets. The developed QSPR models can give reasonable correlation and prediction accuracy.</description><identifier>ISSN: 0378-3812</identifier><identifier>EISSN: 1879-0224</identifier><identifier>DOI: 10.1016/j.fluid.2011.09.005</identifier><identifier>CODEN: FPEQDT</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Chemical thermodynamics ; Chemistry ; Computational fluid dynamics ; Computer programs ; Elements, mineral and organic compounds ; Exact sciences and technology ; Fluid flow ; Gaussian ; General and physical chemistry ; Heat of fusion ; Ionic liquids ; Mathematical models ; Phase equilibria ; QSPR models ; Thermodynamic properties</subject><ispartof>Fluid phase equilibria, 2011-12, Vol.312, p.7-13</ispartof><rights>2011 Elsevier B.V.</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c464t-ddfaaa9cfb9db773d9962cbc1ae407fc2b302fac40e830b0d61a08b1c4038eba3</citedby><cites>FETCH-LOGICAL-c464t-ddfaaa9cfb9db773d9962cbc1ae407fc2b302fac40e830b0d61a08b1c4038eba3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0378381211004134$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3536,27903,27904,65309</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=24735379$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Bai, Liguang</creatorcontrib><creatorcontrib>Zhu, Jiqin</creatorcontrib><creatorcontrib>Chen, Biaohua</creatorcontrib><title>Quantitative structure–property relationship study on heat of fusion for ionic liquids</title><title>Fluid phase equilibria</title><description>► Quantum mechanical geometry optimization of 44 ionic liquids. ► Development of QSPR models for fusion heat of ionic liquids. ► Correlation and prediction using the developed QSPR models.
Heat of fusion is an important property for the application of ionic liquids (ILs) as phase change materials. For 40 ionic liquids whose experimental data of fusion heat being available, the lowest energy structure of each ionic liquid is calculated by Gaussian 03 software with B3LYP functional and a 6-31G* basis set. The most effective descriptors were selected by means of stepwise method. Then quantitative structure–property relationship (QSPR) models for different types of ILs were developed and evaluated by external datasets. The developed QSPR models can give reasonable correlation and prediction accuracy.</description><subject>Chemical thermodynamics</subject><subject>Chemistry</subject><subject>Computational fluid dynamics</subject><subject>Computer programs</subject><subject>Elements, mineral and organic compounds</subject><subject>Exact sciences and technology</subject><subject>Fluid flow</subject><subject>Gaussian</subject><subject>General and physical chemistry</subject><subject>Heat of fusion</subject><subject>Ionic liquids</subject><subject>Mathematical models</subject><subject>Phase equilibria</subject><subject>QSPR models</subject><subject>Thermodynamic properties</subject><issn>0378-3812</issn><issn>1879-0224</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNp9kM9q3DAQh0VpoNukT9CLLiW52B1JtmUdcggh_QOBEEigNyFLI1aL195IcmBvfYe8YZ4kSjf0mNPAzDczPz5CvjKoGbDu-6b24xJczYGxGlQN0H4gK9ZLVQHnzUeyAiH7SvSMfyKfU9oAAGs7viJ_bhcz5ZBNDo9IU46LzUvE579PuzjvMOY9jTiW6TylddgVYnF7Ok90jSbT2VO_pDKjfo601GDpGB5KlHRCjrwZE355q8fk_sfV3eWv6vrm5-_Li-vKNl2TK-e8MUZZPyg3SCmcUh23g2UGG5De8kEA98Y2gL2AAVzHDPQDKw3R42DEMTk93C15HxZMWW9DsjiOZsJ5SVp1om9a1beFPHuXZFKCaJUSrKDigNo4pxTR610MWxP3moF-Na43-p9x_Wpcg9LFeNn69vbAJGtGH81kQ_q_yhspWiFV4c4PHBYvjwGjTjbgZNGFiDZrN4d3_7wAR8ObWQ</recordid><startdate>20111225</startdate><enddate>20111225</enddate><creator>Bai, Liguang</creator><creator>Zhu, Jiqin</creator><creator>Chen, Biaohua</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope><scope>7UA</scope><scope>C1K</scope><scope>F1W</scope><scope>H96</scope><scope>L.G</scope></search><sort><creationdate>20111225</creationdate><title>Quantitative structure–property relationship study on heat of fusion for ionic liquids</title><author>Bai, Liguang ; Zhu, Jiqin ; Chen, Biaohua</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c464t-ddfaaa9cfb9db773d9962cbc1ae407fc2b302fac40e830b0d61a08b1c4038eba3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>Chemical thermodynamics</topic><topic>Chemistry</topic><topic>Computational fluid dynamics</topic><topic>Computer programs</topic><topic>Elements, mineral and organic compounds</topic><topic>Exact sciences and technology</topic><topic>Fluid flow</topic><topic>Gaussian</topic><topic>General and physical chemistry</topic><topic>Heat of fusion</topic><topic>Ionic liquids</topic><topic>Mathematical models</topic><topic>Phase equilibria</topic><topic>QSPR models</topic><topic>Thermodynamic properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bai, Liguang</creatorcontrib><creatorcontrib>Zhu, Jiqin</creatorcontrib><creatorcontrib>Chen, Biaohua</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Water Resources Abstracts</collection><collection>Environmental Sciences and Pollution Management</collection><collection>ASFA: Aquatic Sciences and Fisheries Abstracts</collection><collection>Aquatic Science & Fisheries Abstracts (ASFA) 2: Ocean Technology, Policy & Non-Living Resources</collection><collection>Aquatic Science & Fisheries Abstracts (ASFA) Professional</collection><jtitle>Fluid phase equilibria</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bai, Liguang</au><au>Zhu, Jiqin</au><au>Chen, Biaohua</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quantitative structure–property relationship study on heat of fusion for ionic liquids</atitle><jtitle>Fluid phase equilibria</jtitle><date>2011-12-25</date><risdate>2011</risdate><volume>312</volume><spage>7</spage><epage>13</epage><pages>7-13</pages><issn>0378-3812</issn><eissn>1879-0224</eissn><coden>FPEQDT</coden><abstract>► Quantum mechanical geometry optimization of 44 ionic liquids. ► Development of QSPR models for fusion heat of ionic liquids. ► Correlation and prediction using the developed QSPR models.
Heat of fusion is an important property for the application of ionic liquids (ILs) as phase change materials. For 40 ionic liquids whose experimental data of fusion heat being available, the lowest energy structure of each ionic liquid is calculated by Gaussian 03 software with B3LYP functional and a 6-31G* basis set. The most effective descriptors were selected by means of stepwise method. Then quantitative structure–property relationship (QSPR) models for different types of ILs were developed and evaluated by external datasets. The developed QSPR models can give reasonable correlation and prediction accuracy.</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.fluid.2011.09.005</doi><tpages>7</tpages></addata></record> |
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| source | Elsevier ScienceDirect Journals |
| subjects | Chemical thermodynamics Chemistry Computational fluid dynamics Computer programs Elements, mineral and organic compounds Exact sciences and technology Fluid flow Gaussian General and physical chemistry Heat of fusion Ionic liquids Mathematical models Phase equilibria QSPR models Thermodynamic properties |
| title | Quantitative structure–property relationship study on heat of fusion for ionic liquids |
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