Modeling Carbon Dioxide Absorption in Choline Chloride Based Deep Eutectic Solvents Using COSMO-SAC Method

Modeling Carbon Dioxide Absorption in Choline Chloride Based Deep Eutectic Solvents Using COSMO-SAC Method | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Modeling Carbon Dioxide Absorption in Choline Chloride Based Deep Eutectic Solvents Using COSMO-SAC Method Neda Rezaei, Fatemeh Sabzi, Payam Parvasi This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-3912727/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract The COnductor-like Screening MOdels-Segment Aactivity Coefficient (COSMO-SAC) is a promising approach for computing activity coefficients in the liquid phase. Using Deep Eutectic Solvents (DESs) as green solvents to absorb greenhouse gases, particularly carbon dioxide (CO 2 ), has attracted noticeable attention in research. Despite this, few modeling investigations have employed the COSMO-SAC model for estimating carbon dioxide solubility in choline chloride-based DESs. Our research aimed to overcome the obstacles with group contribution methods’ parameters using the COSMO-SAC model which employs general parameters. In our study, we developed and validated the model using around 80% of the datasets, with the remaining 20% used for testing. The range of average relative deviation varied between 7.64% to 47.84. Furthermore, the calculation results indicated decreased average relative deviations at lower temperatures. The findings exhibited that the model is qualitatively successful in predicting carbon dioxide solubility in choline chloride-based DESs. However, adding more solvents and experimental data to enhance the model’s accuracy would broaden the model’s applicability to various DESs. CO₂ solubility Sigma profile COSMO-SAC model CO₂ absorption Deep Eutectic Solvents Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-3912727","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":270368692,"identity":"14c5eb5d-db47-4fab-811b-93f5f08cc927","order_by":0,"name":"Neda Rezaei","email":"","orcid":"","institution":"Shiraz University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Neda","middleName":"","lastName":"Rezaei","suffix":""},{"id":270368693,"identity":"1b4b97c9-bb15-458f-8469-c5c8c12bfd60","order_by":1,"name":"Fatemeh Sabzi","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA2klEQVRIiWNgGAWjYBAC9gYGBmYGBgk5MI+xAUHiBDwHIFqMwRQpWhgSGxBaCAAeBvaHnwv+WKTPn5F/8MHPHQzy/A3MbR/wa+Exlp7BI5G74UYys2HvGQbDGQcYm2fg02IP1CTNIwHUIpHMJs3YxsC4gYGxmZDDHv/mMZBIl5+RzP4bqMWeCC0MZtI8CRIJDDeS2ZiBWhIJa2HmMbOecUDCcMOZx8aSvW0SyTMOE9LC3v74dsGfOnn59sSHH3622dj2t7c/xqsFHClIQAJDZBSMglEwCkYBGQAA9WM8YcMFObwAAAAASUVORK5CYII=","orcid":"","institution":"Shiraz University of Technology","correspondingAuthor":true,"prefix":"","firstName":"Fatemeh","middleName":"","lastName":"Sabzi","suffix":""},{"id":270368694,"identity":"ff846507-6d95-486f-80d2-9a88e0240b0d","order_by":2,"name":"Payam Parvasi","email":"","orcid":"","institution":"Shiraz University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Payam","middleName":"","lastName":"Parvasi","suffix":""}],"badges":[],"createdAt":"2024-01-31 05:49:24","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-3912727/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-3912727/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":50541211,"identity":"190502ae-0557-41d0-88cd-a0a2c06dc47f","added_by":"auto","created_at":"2024-02-02 07:07:28","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1223344,"visible":true,"origin":"","legend":"","description":"","filename":"Manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-3912727/v1_covered_7e405b1a-b748-42a3-99f1-28d50ac7bbe7.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Modeling Carbon Dioxide Absorption in Choline Chloride Based Deep Eutectic Solvents Using COSMO-SAC Method","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"CO₂ solubility, Sigma profile, COSMO-SAC model, CO₂ absorption, Deep Eutectic Solvents","lastPublishedDoi":"10.21203/rs.3.rs-3912727/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-3912727/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe COnductor-like Screening MOdels-Segment Aactivity Coefficient (COSMO-SAC) is a promising approach for computing activity coefficients in the liquid phase. 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