Design of ionic liquids for HF/HFC-245fa superefficient separation: COSMO-RS selection and process assessment

Design of ionic liquids for HF/HFC-245fa superefficient separation: COSMO-RS selection and process assessment | 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 Design of ionic liquids for HF/HFC-245fa superefficient separation: COSMO-RS selection and process assessment Yuan-Hao Liao, Jijun Zeng, Zhiqiang Yang, Sheng Han, Bo Zhao, and 5 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4571383/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 21 Sep, 2024 Read the published version in Korean Journal of Chemical Engineering → Version 1 posted 5 You are reading this latest preprint version Abstract Recycling HF is a significant issue in the field of organofluoride chemistry. The primary challenge in this process is the separation of azeotropes containing HF, such as the azeotropic mixture of HF and 1,1,1,3,3-pentafluoropropane (HFC-245fa), which have similar boiling points. This study investigates the application of extractant distillation (ED) with four ionic liquids (ILs) for separating HFC-245fa/HF at the molecular scale, cell dimension, and systematic level (including the optimisation and analysis of ED). The optimal IL was first screened with COSMO-RS. Screening results confirmed that [Tf 2 N]-based ILs are the most suitable extractants. The effects of IL structure on F-gas solubility were analysed using surface charge density profiles and electrostatic potential. Four typical ILs were selected based on physical properties and thermodynamic performance. A continuous ED process for separating HFC-245fa/HF was simulated and evaluated in Aspen Plus using the selected ILs, resulting in 99.5 mol% HFC-245fa and 99.5 mol% HF. The optimal operation parameters were determined using sequential quadratic programming based on the purity requirements. Energy consumption analysis revealed that [C 1 Py] [Tf 2 N] is the optimal IL for HF/HFC-245fa separation from the process perspective, with heat and cooling duties of 467.82 kW and 304.80 kW, respectively. Ionic liquid design COSMO-RS Extractive distillation Process simulation Full Text Supplementary Files SupportingInformation.xlsx Cite Share Download PDF Status: Published Journal Publication published 21 Sep, 2024 Read the published version in Korean Journal of Chemical Engineering → Version 1 posted Editorial decision: Major Revisions Needed 11 Jul, 2024 Reviewers agreed at journal 19 Jun, 2024 Reviewers invited by journal 18 Jun, 2024 Editor assigned by journal 14 Jun, 2024 First submitted to journal 12 Jun, 2024 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. 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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-4571383","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":316164677,"identity":"141e1f3f-7bcd-4253-8020-e840e7507f78","order_by":0,"name":"Yuan-Hao Liao","email":"","orcid":"","institution":"Xi'an Modern Chemistry Research Institute","correspondingAuthor":false,"prefix":"","firstName":"Yuan-Hao","middleName":"","lastName":"Liao","suffix":""},{"id":316164678,"identity":"15d8acc8-1434-4e2f-93aa-31ea70e3dc4e","order_by":1,"name":"Jijun Zeng","email":"","orcid":"","institution":"Xi'an Modern Chemistry Research 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The primary challenge in this process is the separation of azeotropes containing HF, such as the azeotropic mixture of HF and 1,1,1,3,3-pentafluoropropane (HFC-245fa), which have similar boiling points. This study investigates the application of extractant distillation (ED) with four ionic liquids (ILs) for separating HFC-245fa/HF at the molecular scale, cell dimension, and systematic level (including the optimisation and analysis of ED). The optimal IL was first screened with COSMO-RS. Screening results confirmed that [Tf\u003csub\u003e2\u003c/sub\u003eN]-based ILs are the most suitable extractants. The effects of IL structure on F-gas solubility were analysed using surface charge density profiles and electrostatic potential. Four typical ILs were selected based on physical properties and thermodynamic performance. A continuous ED process for separating HFC-245fa/HF was simulated and evaluated in Aspen Plus using the selected ILs, resulting in 99.5 mol% HFC-245fa and 99.5 mol% HF. 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