Viscosity model of deep eutectic solvents from group contribution method
Deep eutectic solvents (DESs), a novel category of sustainable solvents, are expected to achieve the design of the chemical processes without utilizing or generating harmful chemicals. In this work, based on the mathematical model inspired by the transition state theory, the group contribution metho...
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description | Deep eutectic solvents (DESs), a novel category of sustainable solvents, are expected to achieve the design of the chemical processes without utilizing or generating harmful chemicals. In this work, based on the mathematical model inspired by the transition state theory, the group contribution method is used to accurately predict the viscosity of DESs. The model is constrained by Eyring rate theory and hard sphere free volume theory. A dataset of 2229 experimental viscosity data points of 183 DESs from literature is used to determine the model parameters and subsequently verify the model. The rules introduced by this model are simple and easy to follow. The results show that the proposed model is capable to predict the viscosity of DESs with very high accuracy, using only temperature and composition as inputs. The average absolute relative deviations (AARDs) of the model are 8.12% and 8.64% over the training and test sets, respectively, and the maximum ARD is 34.63%. Therefore, the as‐proposed model can be considered a highly reliable tool for predicting the viscosity of DESs when experimental data are absent. It will provide useful guidance for the synthesis of DESs with specific viscosity to meet different application requirements and promote their industrial‐scale implementation. |
doi_str_mv | 10.1002/aic.17744 |
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In this work, based on the mathematical model inspired by the transition state theory, the group contribution method is used to accurately predict the viscosity of DESs. The model is constrained by Eyring rate theory and hard sphere free volume theory. A dataset of 2229 experimental viscosity data points of 183 DESs from literature is used to determine the model parameters and subsequently verify the model. The rules introduced by this model are simple and easy to follow. The results show that the proposed model is capable to predict the viscosity of DESs with very high accuracy, using only temperature and composition as inputs. The average absolute relative deviations (AARDs) of the model are 8.12% and 8.64% over the training and test sets, respectively, and the maximum ARD is 34.63%. Therefore, the as‐proposed model can be considered a highly reliable tool for predicting the viscosity of DESs when experimental data are absent. It will provide useful guidance for the synthesis of DESs with specific viscosity to meet different application requirements and promote their industrial‐scale implementation.</description><identifier>ISSN: 0001-1541</identifier><identifier>EISSN: 1547-5905</identifier><identifier>DOI: 10.1002/aic.17744</identifier><language>eng</language><publisher>Hoboken, USA: John Wiley & Sons, Inc</publisher><subject>Chemical reactions ; Data points ; deep eutectic solvents ; group contribution method ; mathematical model ; Mathematical models ; Rate theory ; Solvents ; sustainable solvents ; Viscosity ; viscosity prediction</subject><ispartof>AIChE journal, 2022-09, Vol.68 (9), p.n/a</ispartof><rights>2022 American Institute of Chemical Engineers.</rights><rights>2022 American Institute of Chemical Engineers</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3324-e94b4c842d8b468837ab3f40dde88f72e947ed5ab3e5ea9ffec3d5f9143cef0b3</citedby><cites>FETCH-LOGICAL-c3324-e94b4c842d8b468837ab3f40dde88f72e947ed5ab3e5ea9ffec3d5f9143cef0b3</cites><orcidid>0000-0001-8658-5449 ; 0000-0002-9254-1888 ; 0000-0003-1322-5914 ; 0000-0001-7639-960X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Faic.17744$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Faic.17744$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27903,27904,45553,45554</link.rule.ids></links><search><creatorcontrib>Yu, Liu‐Ying</creatorcontrib><creatorcontrib>Hou, Xiao‐Jing</creatorcontrib><creatorcontrib>Ren, Gao‐Peng</creatorcontrib><creatorcontrib>Wu, Ke‐Jun</creatorcontrib><creatorcontrib>He, Chao‐Hong</creatorcontrib><title>Viscosity model of deep eutectic solvents from group contribution method</title><title>AIChE journal</title><description>Deep eutectic solvents (DESs), a novel category of sustainable solvents, are expected to achieve the design of the chemical processes without utilizing or generating harmful chemicals. In this work, based on the mathematical model inspired by the transition state theory, the group contribution method is used to accurately predict the viscosity of DESs. The model is constrained by Eyring rate theory and hard sphere free volume theory. A dataset of 2229 experimental viscosity data points of 183 DESs from literature is used to determine the model parameters and subsequently verify the model. The rules introduced by this model are simple and easy to follow. The results show that the proposed model is capable to predict the viscosity of DESs with very high accuracy, using only temperature and composition as inputs. The average absolute relative deviations (AARDs) of the model are 8.12% and 8.64% over the training and test sets, respectively, and the maximum ARD is 34.63%. Therefore, the as‐proposed model can be considered a highly reliable tool for predicting the viscosity of DESs when experimental data are absent. It will provide useful guidance for the synthesis of DESs with specific viscosity to meet different application requirements and promote their industrial‐scale implementation.</description><subject>Chemical reactions</subject><subject>Data points</subject><subject>deep eutectic solvents</subject><subject>group contribution method</subject><subject>mathematical model</subject><subject>Mathematical models</subject><subject>Rate theory</subject><subject>Solvents</subject><subject>sustainable solvents</subject><subject>Viscosity</subject><subject>viscosity prediction</subject><issn>0001-1541</issn><issn>1547-5905</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp1kD1PwzAQhi0EEqUw8A8sMTGk9VdwMlYV0EqVWIDVSuwzuEriYDug_nsMZWU63XvP3UkPQteULCghbNk4vaBSCnGCZrQUsihrUp6iGSGEFjmg5-gixn3umKzYDG1eXdQ-unTAvTfQYW-xARgxTAl0chpH333CkCK2wff4LfhpxNoPKbh2Ss4PuIf07s0lOrNNF-Hqr87Ry8P983pT7J4et-vVrtCcM1FALVqhK8FM1Yq7quKyabkVxBioKitZnkswZQ6hhKa2FjQ3pa2p4Bosafkc3RzvjsF_TBCT2vspDPmlYpJQUTJOZaZuj5QOPsYAVo3B9U04KErUjyiVRalfUZldHtkv18Hhf1CttuvjxjeQNWr7</recordid><startdate>202209</startdate><enddate>202209</enddate><creator>Yu, Liu‐Ying</creator><creator>Hou, Xiao‐Jing</creator><creator>Ren, Gao‐Peng</creator><creator>Wu, Ke‐Jun</creator><creator>He, Chao‐Hong</creator><general>John Wiley & Sons, Inc</general><general>American Institute of Chemical Engineers</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7ST</scope><scope>7U5</scope><scope>8FD</scope><scope>C1K</scope><scope>L7M</scope><scope>SOI</scope><orcidid>https://orcid.org/0000-0001-8658-5449</orcidid><orcidid>https://orcid.org/0000-0002-9254-1888</orcidid><orcidid>https://orcid.org/0000-0003-1322-5914</orcidid><orcidid>https://orcid.org/0000-0001-7639-960X</orcidid></search><sort><creationdate>202209</creationdate><title>Viscosity model of deep eutectic solvents from group contribution method</title><author>Yu, Liu‐Ying ; Hou, Xiao‐Jing ; Ren, Gao‐Peng ; Wu, Ke‐Jun ; He, Chao‐Hong</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3324-e94b4c842d8b468837ab3f40dde88f72e947ed5ab3e5ea9ffec3d5f9143cef0b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Chemical reactions</topic><topic>Data points</topic><topic>deep eutectic solvents</topic><topic>group contribution method</topic><topic>mathematical model</topic><topic>Mathematical models</topic><topic>Rate theory</topic><topic>Solvents</topic><topic>sustainable solvents</topic><topic>Viscosity</topic><topic>viscosity prediction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yu, Liu‐Ying</creatorcontrib><creatorcontrib>Hou, Xiao‐Jing</creatorcontrib><creatorcontrib>Ren, Gao‐Peng</creatorcontrib><creatorcontrib>Wu, Ke‐Jun</creatorcontrib><creatorcontrib>He, Chao‐Hong</creatorcontrib><collection>CrossRef</collection><collection>Environment Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Environment Abstracts</collection><jtitle>AIChE journal</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yu, Liu‐Ying</au><au>Hou, Xiao‐Jing</au><au>Ren, Gao‐Peng</au><au>Wu, Ke‐Jun</au><au>He, Chao‐Hong</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Viscosity model of deep eutectic solvents from group contribution method</atitle><jtitle>AIChE journal</jtitle><date>2022-09</date><risdate>2022</risdate><volume>68</volume><issue>9</issue><epage>n/a</epage><issn>0001-1541</issn><eissn>1547-5905</eissn><abstract>Deep eutectic solvents (DESs), a novel category of sustainable solvents, are expected to achieve the design of the chemical processes without utilizing or generating harmful chemicals. In this work, based on the mathematical model inspired by the transition state theory, the group contribution method is used to accurately predict the viscosity of DESs. The model is constrained by Eyring rate theory and hard sphere free volume theory. A dataset of 2229 experimental viscosity data points of 183 DESs from literature is used to determine the model parameters and subsequently verify the model. The rules introduced by this model are simple and easy to follow. The results show that the proposed model is capable to predict the viscosity of DESs with very high accuracy, using only temperature and composition as inputs. The average absolute relative deviations (AARDs) of the model are 8.12% and 8.64% over the training and test sets, respectively, and the maximum ARD is 34.63%. Therefore, the as‐proposed model can be considered a highly reliable tool for predicting the viscosity of DESs when experimental data are absent. 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subjects | Chemical reactions Data points deep eutectic solvents group contribution method mathematical model Mathematical models Rate theory Solvents sustainable solvents Viscosity viscosity prediction |
title | Viscosity model of deep eutectic solvents from group contribution method |
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