UNIFAC-Lei Model-Driven Design of Ionic Liquid-Based Liquid-Liquid Extraction for Efficient Benzene Separation from Hexane/Heptane Mixtures

UNIFAC-Lei Model-Driven Design of Ionic Liquid-Based Liquid-Liquid Extraction for Efficient Benzene Separation from Hexane/Heptane Mixtures | 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 UNIFAC-Lei Model-Driven Design of Ionic Liquid-Based Liquid-Liquid Extraction for Efficient Benzene Separation from Hexane/Heptane Mixtures YongBin Ri, SongMin Kim, JinGun Rim, GyongSim Yu, JongGuk Won, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6906710/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 To address the challenge of separating benzene from hexane/heptane mixtures, this study evaluates ionic liquids(ILs) as sustainable solvents via liquid-liquid equilibrium(LLE) modeling and process simulation. The UNIFAC-Lei model was employed to predict LLE behavior in ternary systems of(benzene + hexane/heptane + IL), demonstrating excellent agreement with experimental data(a root-mean-square deviation < 0.216). Aspen Plus simulations were conducted to optimize a conceptual extraction process, focusing on solvent-to-feed ratio(IL/F = 0.5–4.0) and equilibrium stages(NS = 2–6). Results indicate that[EMIM][NTf₂] outperforms other ILs, achieving 83.3 wt% benzene purity in hexane mixtures and 94.7 wt% in heptane mixtures from a 20 wt% benzene feed. The model predicts that shorter alkyl chains in IL cations enhance selectivity(selectivity order:[EMIM][NTf₂] > [BMIM][NTf₂] > [OMIM][NTf₂]), consistent with experimental trends. Industrial feasibility analysis reveals complete immiscibility between[EMIM][NTf₂] and aliphatic hydrocarbons, eliminating the need for raffinate-based IL recovery units and reducing process complexity. This work establishes the UNIFAC-Lei model as a robust tool for IL screening and process design, offering a sustainable alternative to volatile organic solvents for aromatic-aliphatic separation. The optimized process parameters(IL/F = 2.5–3.5, NS = 5) provide a scalable framework for industrial implementation, balancing high benzene recovery(> 94%) and low energy consumption(heat duty: 4.03–4.45 kW). Ionic liquids Liquid-liquid equilibrium(LLE) UNIFAC-Lei model Process simulation Benzene separation 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. 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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-6906710","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":475889333,"identity":"527fa5d2-c64a-41d1-b4f3-74c705c5c915","order_by":0,"name":"YongBin Ri","email":"","orcid":"","institution":"Kim Il Sung University","correspondingAuthor":false,"prefix":"","firstName":"YongBin","middleName":"","lastName":"Ri","suffix":""},{"id":475889334,"identity":"403d76bc-eb16-4750-b3a8-31189d353692","order_by":1,"name":"SongMin Kim","email":"","orcid":"","institution":"Kim Il Sung University","correspondingAuthor":false,"prefix":"","firstName":"SongMin","middleName":"","lastName":"Kim","suffix":""},{"id":475889335,"identity":"49f370c9-7e64-4e7e-92a5-5ccf2097ca76","order_by":2,"name":"JinGun Rim","email":"","orcid":"","institution":"Kim Il Sung University","correspondingAuthor":false,"prefix":"","firstName":"JinGun","middleName":"","lastName":"Rim","suffix":""},{"id":475889336,"identity":"993c3b6f-a922-443a-95c5-dfd814386f00","order_by":3,"name":"GyongSim Yu","email":"","orcid":"","institution":"Kim Il Sung University","correspondingAuthor":false,"prefix":"","firstName":"GyongSim","middleName":"","lastName":"Yu","suffix":""},{"id":475889337,"identity":"aa168e7a-7f2f-4f71-a4a0-c0892a4f687c","order_by":4,"name":"JongGuk Won","email":"","orcid":"","institution":"Kim Il Sung University","correspondingAuthor":false,"prefix":"","firstName":"JongGuk","middleName":"","lastName":"Won","suffix":""},{"id":475889338,"identity":"58e91d9d-84bb-46ff-82c5-c4f86d8e116a","order_by":5,"name":"IlJin Pak","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA1ElEQVRIiWNgGAWjYBACxmYwJcHDxt584MCHCuK1WMjw8xxLPDjjDPGWVdhIzsgxPszbQoRa5nbew695KiR4DM6c+XCAt4FBnl/sACGH8aVZ85wBajneu+GA5A4Gw5mzEwhp4TEz5m0D2XJ2wwHDMwwJBreJ0vIPqOVGzoMDiW3EaTF+zNsgwQP0PsOBg0RqMWOcc0yCBxjIBgcbzkgQ9oth/xnjD29q6uyBUfn4858KG3l+aUJaGhjYpHgQfAn8ykFAHhg1H38QVjcKRsEoGAUjGQAAO8ZGJ12pApMAAAAASUVORK5CYII=","orcid":"","institution":"Kim Il Sung University","correspondingAuthor":true,"prefix":"","firstName":"IlJin","middleName":"","lastName":"Pak","suffix":""}],"badges":[],"createdAt":"2025-06-16 14:53:26","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-6906710/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6906710/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":102263501,"identity":"3e62b38b-79e5-401f-9e17-e9a5c550d170","added_by":"auto","created_at":"2026-02-10 01:40:00","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":689948,"visible":true,"origin":"","legend":"","description":"","filename":"UNIFACLeiModelDrivenDesign.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6906710/v1_covered_9f0549d9-2e21-43e7-8964-d056888a5d82.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"UNIFAC-Lei Model-Driven Design of Ionic Liquid-Based Liquid-Liquid Extraction for Efficient Benzene Separation from Hexane/Heptane Mixtures","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":"Ionic liquids, Liquid-liquid equilibrium(LLE), UNIFAC-Lei model, Process simulation, Benzene separation","lastPublishedDoi":"10.21203/rs.3.rs-6906710/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6906710/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eTo address the challenge of separating benzene from hexane/heptane mixtures, this study evaluates ionic liquids(ILs) as sustainable solvents via liquid-liquid equilibrium(LLE) modeling and process simulation. The UNIFAC-Lei model was employed to predict LLE behavior in ternary systems of(benzene\u0026thinsp;+\u0026thinsp;hexane/heptane\u0026thinsp;+\u0026thinsp;IL), demonstrating excellent agreement with experimental data(a root-mean-square deviation\u0026thinsp;\u0026lt;\u0026thinsp;0.216). Aspen Plus simulations were conducted to optimize a conceptual extraction process, focusing on solvent-to-feed ratio(IL/F\u0026thinsp;=\u0026thinsp;0.5\u0026ndash;4.0) and equilibrium stages(NS\u0026thinsp;=\u0026thinsp;2\u0026ndash;6).\u003c/p\u003e \u003cp\u003eResults indicate that[EMIM][NTf₂] outperforms other ILs, achieving 83.3 wt% benzene purity in hexane mixtures and 94.7 wt% in heptane mixtures from a 20 wt% benzene feed. The model predicts that shorter alkyl chains in IL cations enhance selectivity(selectivity order:[EMIM][NTf₂] \u0026gt; [BMIM][NTf₂] \u0026gt; [OMIM][NTf₂]), consistent with experimental trends. Industrial feasibility analysis reveals complete immiscibility between[EMIM][NTf₂] and aliphatic hydrocarbons, eliminating the need for raffinate-based IL recovery units and reducing process complexity.\u003c/p\u003e \u003cp\u003eThis work establishes the UNIFAC-Lei model as a robust tool for IL screening and process design, offering a sustainable alternative to volatile organic solvents for aromatic-aliphatic separation. The optimized process parameters(IL/F\u0026thinsp;=\u0026thinsp;2.5\u0026ndash;3.5, NS\u0026thinsp;=\u0026thinsp;5) provide a scalable framework for industrial implementation, balancing high benzene recovery(\u0026gt;\u0026thinsp;94%) and low energy consumption(heat duty: 4.03\u0026ndash;4.45 kW).\u003c/p\u003e","manuscriptTitle":"UNIFAC-Lei Model-Driven Design of Ionic Liquid-Based Liquid-Liquid Extraction for Efficient Benzene Separation from Hexane/Heptane Mixtures","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-06-26 06:14:34","doi":"10.21203/rs.3.rs-6906710/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","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}}],"origin":"","ownerIdentity":"18307430-f927-44bc-aed0-4d20902c4abd","owner":[],"postedDate":"June 26th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2026-02-10T01:39:41+00:00","versionOfRecord":[],"versionCreatedAt":"2025-06-26 06:14:34","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-6906710","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-6906710","identity":"rs-6906710","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}