Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems
[Display omitted] The vapor–liquid equilibrium (VLE) data of α-pinene + camphene + [abietic acid + palustric acid + neoabietic acid] and α-pinene + longifolene + [abietic acid + palustric acid + neoabietic acid] systems at 313.15 K, 333.15 K and 358.15 K were measured by headspace gas chromatography...
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| Veröffentlicht in: | Chinese journal of chemical engineering 2023-01, Vol.53 (1), p.155-169 |
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| container_title | Chinese journal of chemical engineering |
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| creator | Li, Youqi Chen, Xiaopeng Wang, Linlin Wei, Xiaojie Nong, Weijian Wei, Xuejuan Liang, Jiezhen |
| description | [Display omitted]
The vapor–liquid equilibrium (VLE) data of α-pinene + camphene + [abietic acid + palustric acid + neoabietic acid] and α-pinene + longifolene + [abietic acid + palustric acid + neoabietic acid] systems at 313.15 K, 333.15 K and 358.15 K were measured by headspace gas chromatography (HSGC). These data was compared with the predictions value by conductor-like screening model for realistic solvation (COSMO-RS). Moreover, the calculated data of COSMO-RS and Non-Random Two-Liquids (NRTL) models showed good agreement with the experimental data. It was found that the three resin acids inhibited the volatility of α-pinene, camphene and longifolene and resulted in the decrease of total pressure. Moreover, HE(HB) contributes the most to the excess enthalpy and the hydrogen bonding interaction is the dominant intermolecular force of α-pinene, camphene and longifolene with the three resin acids. In addition, the geometric structures optimization and binding energy were obtained by the DFT to further illustrate the hydrogen bonding interaction and the effects of the addition of the three resin acids on the isothermal VLE. |
| doi_str_mv | 10.1016/j.cjche.2021.12.030 |
| format | Article |
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The vapor–liquid equilibrium (VLE) data of α-pinene + camphene + [abietic acid + palustric acid + neoabietic acid] and α-pinene + longifolene + [abietic acid + palustric acid + neoabietic acid] systems at 313.15 K, 333.15 K and 358.15 K were measured by headspace gas chromatography (HSGC). These data was compared with the predictions value by conductor-like screening model for realistic solvation (COSMO-RS). Moreover, the calculated data of COSMO-RS and Non-Random Two-Liquids (NRTL) models showed good agreement with the experimental data. It was found that the three resin acids inhibited the volatility of α-pinene, camphene and longifolene and resulted in the decrease of total pressure. Moreover, HE(HB) contributes the most to the excess enthalpy and the hydrogen bonding interaction is the dominant intermolecular force of α-pinene, camphene and longifolene with the three resin acids. In addition, the geometric structures optimization and binding energy were obtained by the DFT to further illustrate the hydrogen bonding interaction and the effects of the addition of the three resin acids on the isothermal VLE.</description><identifier>ISSN: 1004-9541</identifier><identifier>EISSN: 2210-321X</identifier><identifier>DOI: 10.1016/j.cjche.2021.12.030</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>COSMO-RS model ; DFT ; Headspace gas chromatography ; Isothermal vapor–liquid equilibrium</subject><ispartof>Chinese journal of chemical engineering, 2023-01, Vol.53 (1), p.155-169</ispartof><rights>2022 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd</rights><rights>Copyright © Wanfang Data Co. Ltd. All Rights Reserved.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2936-b9664efbf7f565eae3ef5f13bc5ffff6818c6f2de0af44fc589fc3ce2c79e3613</citedby><cites>FETCH-LOGICAL-c2936-b9664efbf7f565eae3ef5f13bc5ffff6818c6f2de0af44fc589fc3ce2c79e3613</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://www.wanfangdata.com.cn/images/PeriodicalImages/cjce/cjce.jpg</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.cjche.2021.12.030$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,4024,27923,27924,27925,45995</link.rule.ids></links><search><creatorcontrib>Li, Youqi</creatorcontrib><creatorcontrib>Chen, Xiaopeng</creatorcontrib><creatorcontrib>Wang, Linlin</creatorcontrib><creatorcontrib>Wei, Xiaojie</creatorcontrib><creatorcontrib>Nong, Weijian</creatorcontrib><creatorcontrib>Wei, Xuejuan</creatorcontrib><creatorcontrib>Liang, Jiezhen</creatorcontrib><title>Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems</title><title>Chinese journal of chemical engineering</title><description>[Display omitted]
The vapor–liquid equilibrium (VLE) data of α-pinene + camphene + [abietic acid + palustric acid + neoabietic acid] and α-pinene + longifolene + [abietic acid + palustric acid + neoabietic acid] systems at 313.15 K, 333.15 K and 358.15 K were measured by headspace gas chromatography (HSGC). These data was compared with the predictions value by conductor-like screening model for realistic solvation (COSMO-RS). Moreover, the calculated data of COSMO-RS and Non-Random Two-Liquids (NRTL) models showed good agreement with the experimental data. It was found that the three resin acids inhibited the volatility of α-pinene, camphene and longifolene and resulted in the decrease of total pressure. Moreover, HE(HB) contributes the most to the excess enthalpy and the hydrogen bonding interaction is the dominant intermolecular force of α-pinene, camphene and longifolene with the three resin acids. In addition, the geometric structures optimization and binding energy were obtained by the DFT to further illustrate the hydrogen bonding interaction and the effects of the addition of the three resin acids on the isothermal VLE.</description><subject>COSMO-RS model</subject><subject>DFT</subject><subject>Headspace gas chromatography</subject><subject>Isothermal vapor–liquid equilibrium</subject><issn>1004-9541</issn><issn>2210-321X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp9kT1O5TAUhS0EEo-fFdCkoUIJ_knCSzHFCDEDEogGJDrLubnmOUrsjJ0womMPbIB2SrbAAlgEK8GPx0hUuLDl6-9c655DyB6jGaOsPGwzaGGBGaecZYxnVNA1MuOc0VRwdrNOZozSPK2KnG2SrRBaSjmds_mM_LtAFSaPPdoxUbZJBo-NgdE4mzidmODGBfpedcmdGpx_e3jszJ_JNAnGvTO1N1O_BF-f08FYtPjydPDyBKofFvFy2Dl7a7Tr_j-o2uBoIFFgmo_CoLopjP5ryaL7iiXhPozYhx2yoVUXcPfz3CbXv06ujk_T88vfZ8c_z1PglSjTuirLHHWtj3RRFqhQoC40EzUUOq4yTg2l5g1SpfNcQzGvNAhADkcVipKJbbK_6vtXWa3srWzd5G38UUaPMTos6NLzyIkVB96F4FHLwZte-XvJqFwSspUfqchlKpJxGVOJqh8rFcYR7gx6GcCghWi6Rxhl48y3-ncEWKOJ</recordid><startdate>202301</startdate><enddate>202301</enddate><creator>Li, Youqi</creator><creator>Chen, Xiaopeng</creator><creator>Wang, Linlin</creator><creator>Wei, Xiaojie</creator><creator>Nong, Weijian</creator><creator>Wei, Xuejuan</creator><creator>Liang, Jiezhen</creator><general>Elsevier B.V</general><general>Guangxi Sci-Tech Development Forest-like Technology Co.Ltd,Nanning 530022,China</general><general>Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology,School of Chemistry and Chemical Engineering,Guangxi University,Nanning 530004,China%China Academy of Science and Technology Development Guangxi Branch,Nanning 530022,China</general><scope>AAYXX</scope><scope>CITATION</scope><scope>2B.</scope><scope>4A8</scope><scope>92I</scope><scope>93N</scope><scope>PSX</scope><scope>TCJ</scope></search><sort><creationdate>202301</creationdate><title>Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems</title><author>Li, Youqi ; Chen, Xiaopeng ; Wang, Linlin ; Wei, Xiaojie ; Nong, Weijian ; Wei, Xuejuan ; Liang, Jiezhen</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2936-b9664efbf7f565eae3ef5f13bc5ffff6818c6f2de0af44fc589fc3ce2c79e3613</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>COSMO-RS model</topic><topic>DFT</topic><topic>Headspace gas chromatography</topic><topic>Isothermal vapor–liquid equilibrium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Li, Youqi</creatorcontrib><creatorcontrib>Chen, Xiaopeng</creatorcontrib><creatorcontrib>Wang, Linlin</creatorcontrib><creatorcontrib>Wei, Xiaojie</creatorcontrib><creatorcontrib>Nong, Weijian</creatorcontrib><creatorcontrib>Wei, Xuejuan</creatorcontrib><creatorcontrib>Liang, Jiezhen</creatorcontrib><collection>CrossRef</collection><collection>Wanfang Data Journals - Hong Kong</collection><collection>WANFANG Data Centre</collection><collection>Wanfang Data Journals</collection><collection>万方数据期刊 - 香港版</collection><collection>China Online Journals (COJ)</collection><collection>China Online Journals (COJ)</collection><jtitle>Chinese journal of chemical engineering</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Li, Youqi</au><au>Chen, Xiaopeng</au><au>Wang, Linlin</au><au>Wei, Xiaojie</au><au>Nong, Weijian</au><au>Wei, Xuejuan</au><au>Liang, Jiezhen</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems</atitle><jtitle>Chinese journal of chemical engineering</jtitle><date>2023-01</date><risdate>2023</risdate><volume>53</volume><issue>1</issue><spage>155</spage><epage>169</epage><pages>155-169</pages><issn>1004-9541</issn><eissn>2210-321X</eissn><abstract>[Display omitted]
The vapor–liquid equilibrium (VLE) data of α-pinene + camphene + [abietic acid + palustric acid + neoabietic acid] and α-pinene + longifolene + [abietic acid + palustric acid + neoabietic acid] systems at 313.15 K, 333.15 K and 358.15 K were measured by headspace gas chromatography (HSGC). These data was compared with the predictions value by conductor-like screening model for realistic solvation (COSMO-RS). Moreover, the calculated data of COSMO-RS and Non-Random Two-Liquids (NRTL) models showed good agreement with the experimental data. It was found that the three resin acids inhibited the volatility of α-pinene, camphene and longifolene and resulted in the decrease of total pressure. Moreover, HE(HB) contributes the most to the excess enthalpy and the hydrogen bonding interaction is the dominant intermolecular force of α-pinene, camphene and longifolene with the three resin acids. In addition, the geometric structures optimization and binding energy were obtained by the DFT to further illustrate the hydrogen bonding interaction and the effects of the addition of the three resin acids on the isothermal VLE.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.cjche.2021.12.030</doi><tpages>15</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | COSMO-RS model DFT Headspace gas chromatography Isothermal vapor–liquid equilibrium |
| title | Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems |
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