Solid-Liquid Equilibrium Solubility and Molecular Simulation of BPAF in Different Pure Solvents

Solid-Liquid Equilibrium Solubility and Molecular Simulation of BPAF in Different Pure Solvents | 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 Solid-Liquid Equilibrium Solubility and Molecular Simulation of BPAF in Different Pure Solvents Jiaqi Zhang, Lihai Zhai, Huaimin Dong, Chao Ma, Xiaolai Zhang This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8332265/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 research systematically measured the solubility of bisphenol AF (BPAF) in 11 pure solvents across 278.15-318.15 K. The data indicated that the solubility of BPAF rose alongside temperature across all solutions., following the order: acetone > ethyl acetate > methyl acetate > acetonitrile > ethanol > isobutanol ≈ n-butanol > n-propanol > methanol > toluene > dichloromethane. The modified Apelblat model, the three-parameter van’t Hoff equation, the λh equation, the Wilson model, and the Margules model were used to correlate the experimental data. Among them, the three-parameter van’t Hoff equation gave the best fit. Hansen solubility parameters (HSP) were employed to examine the solubility behavior of BPAF in the examined solvents. The KAT-LSER model analyzed how solvent characteristics influence solubility. BPAF’s electrostatic potential surface reveals electrophilic/nucleophilic sites. Hirshfeld surface revealed specific intermolecular interactions. Finally, the solvation free energy (SFE) and radial distribution function (RDF) between solute and solvent were accurately calculated and analyzed by molecular dynamics simulations. Results indicate that BPAF solubility is governed by multiple interacting factors. This work offers valuable guidance for designing and optimizing bisphenol AF crystallization processes. BPAF Solubility Thermodynamic model Molecular dynamic simulation Full Text Additional Declarations No competing interests reported. Supplementary Files Supplementarymaterial.docx 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-8332265","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":560813315,"identity":"08fc4e69-c395-468e-96f9-c6f21363d327","order_by":0,"name":"Jiaqi Zhang","email":"","orcid":"","institution":"Shandong University","correspondingAuthor":false,"prefix":"","firstName":"Jiaqi","middleName":"","lastName":"Zhang","suffix":""},{"id":560813317,"identity":"aaeba8dc-c2b1-4180-8bd7-1f5765aa31d9","order_by":1,"name":"Lihai Zhai","email":"","orcid":"","institution":"Shandong New Time Pharmaceutical Co. 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Solvents","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":"BPAF, Solubility, Thermodynamic model, Molecular dynamic simulation","lastPublishedDoi":"10.21203/rs.3.rs-8332265/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8332265/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe research systematically measured the solubility of bisphenol AF (BPAF) in 11 pure solvents across 278.15-318.15 K. The data indicated that the solubility of BPAF rose alongside temperature across all solutions., following the order: acetone \u0026gt; ethyl acetate \u0026gt; methyl acetate \u0026gt; acetonitrile \u0026gt; ethanol \u0026gt; isobutanol ≈ n-butanol \u0026gt; n-propanol \u0026gt; methanol \u0026gt; toluene \u0026gt; dichloromethane. The modified Apelblat model, the three-parameter van’t Hoff equation, the λh equation, the Wilson model, and the Margules model were used to correlate the experimental data. Among them, the three-parameter van’t Hoff equation gave the best fit. Hansen solubility parameters (HSP) were employed to examine the solubility behavior of BPAF in the examined solvents. The KAT-LSER model analyzed how solvent characteristics influence solubility. BPAF’s electrostatic potential surface reveals electrophilic/nucleophilic sites. Hirshfeld surface revealed specific intermolecular interactions. Finally, the solvation free energy (SFE) and radial distribution function (RDF) between solute and solvent were accurately calculated and analyzed by molecular dynamics simulations. Results indicate that BPAF solubility is governed by multiple interacting factors. This work offers valuable guidance for designing and optimizing bisphenol AF crystallization processes.\u003c/p\u003e","manuscriptTitle":"Solid-Liquid Equilibrium Solubility and Molecular Simulation of BPAF in Different Pure Solvents","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-12-19 17:14:52","doi":"10.21203/rs.3.rs-8332265/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":"c3bf95fe-3ae5-42b0-8c80-6f09bd29b5c4","owner":[],"postedDate":"December 19th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2026-04-11T11:55:21+00:00","versionOfRecord":[],"versionCreatedAt":"2025-12-19 17:14:52","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-8332265","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-8332265","identity":"rs-8332265","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}