Computer Aided Molecular Design of alternative coolant molecules for ethylene glycol

Computer Aided Molecular Design of alternative coolant molecules for ethylene glycol | 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 Computer Aided Molecular Design of alternative coolant molecules for ethylene glycol Yilin Liuhan This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5448873/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 Coolants play an important role in engineering and automotive applications with ethylene glycol being a very commonly used coolant. Despite its widespread use, ethylene glycol is highly toxic and poses significant health risks to humans and the environment. As a result, there is a growing need for safer alternative coolants without compromising on performance. Advancements in computer aided molecular design (CAMD) coupled with global optimization can provide a powerful new way of discovering new materials with specifically desired physical and chemical properties. In this study, we hypothesize that candidate molecules produced via CAMD can reduce the volume of coolant required in a conventional car engine. To do this, we researched alternative coolants to ethylene glycol based on properties such as specific heat capacity at constant pressure, molecular weight, toxicity, and danger to the environment as determined by the United States Environmental Protection Agency (EPC). This problem was then formulated as a Mixed Integer Nonlinear Programme (MINLP) using constrained global optimisation to estimate the thermodynamic properties of candidate molecules based on physical and auxiliary constraints. By comparing the candidate molecules from the solver to the research we determined the solver had found similar molecules to currently viable safer coolant alternatives. The model predicted heat capacities within a 5% error margin of their experimental values on the National Institute for Technology and Standards (NIST) database. The best alternative candidate molecule found was isobutane, R-600a, commonly used as a coolant. This work highlights the use of CAMD as a prototyping technique in the chemical synthesis design process, and it makes the process more iterative by speeding up the selection of candidate molecules to save time and reduce the cost of research and development (R&D). computer aided molecular design (CAMD) coolant ethylene glycol global optimization 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. 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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-5448873","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":437758202,"identity":"846b00ef-17df-4806-9143-39f258417313","order_by":0,"name":"Yilin Liuhan","email":"data:image/png;base64,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","orcid":"","institution":"Eton College","correspondingAuthor":true,"prefix":"","firstName":"Yilin","middleName":"","lastName":"Liuhan","suffix":""}],"badges":[],"createdAt":"2024-11-13 17:38:16","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":false,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":false},"doi":"10.21203/rs.3.rs-5448873/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-5448873/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":79886928,"identity":"9bef9161-8728-4d0a-a9af-fac659b6cf85","added_by":"auto","created_at":"2025-04-04 06:12:31","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":305855,"visible":true,"origin":"","legend":"","description":"","filename":"CAMDofalternativecoolantmoleculesforethyleneglycol.pdf","url":"https://assets-eu.researchsquare.com/files/rs-5448873/v1_covered_66849d31-465c-406a-9f95-496cdcd763a7.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Computer Aided Molecular Design of alternative coolant molecules for ethylene glycol","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"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":"computer aided molecular design (CAMD), coolant, ethylene glycol, global optimization","lastPublishedDoi":"10.21203/rs.3.rs-5448873/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-5448873/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eCoolants play an important role in engineering and automotive applications with ethylene glycol being a very commonly used coolant. 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This problem was then formulated as a Mixed Integer Nonlinear Programme (MINLP) using constrained global optimisation to estimate the thermodynamic properties of candidate molecules based on physical and auxiliary constraints. By comparing the candidate molecules from the solver to the research we determined the solver had found similar molecules to currently viable safer coolant alternatives. The model predicted heat capacities within a 5% error margin of their experimental values on the National Institute for Technology and Standards (NIST) database. The best alternative candidate molecule found was isobutane, R-600a, commonly used as a coolant. 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