Dielectric and Structural Properties of Aqueous NaCl Solutions: A Molecular Dynamics Study Using the Novel Flexible TIP4P/ϵ Flex Model of water

Dielectric and Structural Properties of Aqueous NaCl Solutions: A Molecular Dynamics Study Using the Novel Flexible TIP4P/ϵ Flex Model of water | 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 Dielectric and Structural Properties of Aqueous NaCl Solutions: A Molecular Dynamics Study Using the Novel Flexible TIP4P /ϵ Flex Model of water Raúl Fuentes-Azcatl This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7089018/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 09 Dec, 2025 Read the published version in Theoretical Chemistry Accounts → Version 1 posted 11 You are reading this latest preprint version Abstract In this work, we investigate the structural and dielectric behaviour of water in sodium chloride (NaCl) solutions, ranging from low concentrations to levels approaching the solubility limit. Specifically, we examine concentrations from [NaCl] = 1m to [NaCl] = 6m, where 6.1m represents the solubility threshold of NaCl in H 2 O. For the water model, we employ the exible TIP4P/ϵFlex model, which offers an enhanced reproduction of various properties compared to other exible models and non- polarisable rigid models. This includes improvements in the prediction of the infrared spectrum. For the ions, we utilise two distinct models: NaCl/Madrid and NaCl/ϵ, allowing for a comparative analysis of their impact on the system's behaviour. Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 09 Dec, 2025 Read the published version in Theoretical Chemistry Accounts → Version 1 posted Editorial decision: Revision requested 12 Aug, 2025 Reviews received at journal 08 Aug, 2025 Reviews received at journal 05 Aug, 2025 Reviews received at journal 26 Jul, 2025 Reviewers agreed at journal 23 Jul, 2025 Reviewers agreed at journal 21 Jul, 2025 Reviewers agreed at journal 16 Jul, 2025 Reviewers invited by journal 14 Jul, 2025 Editor assigned by journal 14 Jul, 2025 Submission checks completed at journal 14 Jul, 2025 First submitted to journal 10 Jul, 2025 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-7089018","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":485311602,"identity":"03757007-3e1a-444e-8233-c18dcbc92fba","order_by":0,"name":"Raúl Fuentes-Azcatl","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA/klEQVRIiWNgGAWjYDAC5gMQmp94LWwJQAKIJRtI1mJwgFgd5m08ho8Lf9jYGx8/fOxzRYUNg8Hx5gfMPDXbGHRnJGDVInOMx9h4RkJa4rYzackzz5xJY5DsOWbAzHPsNoPZGewWS8j3mEnzJBxOMLvBY8zY2HaYgV8ih4GZhw2o5Th270mw8Zj/5kn4b288A6Tl32EGNrCWf0Ath7H7BajFjJkn4QDjBgmQlgaoLbxt+GxhK5bmSUtOnAH0C2PDsTQekF8Ozu27zYPTL2zMGz/z2NjZ87cfPszYUGMjBwyxhw/efLstZ3YDe4hhAB4QcQDGGAWjYBSMglFAHgAA1ctSunXwjTsAAAAASUVORK5CYII=","orcid":"","institution":"Benemérita Universidad Aut«oma de Puebla","correspondingAuthor":true,"prefix":"","firstName":"Raúl","middleName":"","lastName":"Fuentes-Azcatl","suffix":""}],"badges":[],"createdAt":"2025-07-10 05:08:23","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-7089018/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-7089018/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s00214-025-03264-8","type":"published","date":"2025-12-09T15:59:08+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":98244775,"identity":"c87cb841-bbdc-43d2-8518-1d43b690efa3","added_by":"auto","created_at":"2025-12-15 16:15:00","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":567971,"visible":true,"origin":"","legend":"","description":"","filename":"Ionh2of.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7089018/v1_covered_1cf23601-c798-4de1-b90c-42e4bfeaa14e.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"\u003cp\u003eDielectric and Structural Properties of Aqueous NaCl Solutions: A Molecular Dynamics Study Using the Novel Flexible TIP4P\u003cem\u003e/ϵ Flex \u003c/em\u003eModel of water\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"theoretical-chemistry-accounts","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"tcac","sideBox":"Learn more about [Theoretical Chemistry Accounts](http://link.springer.com/journal/214)","snPcode":"214","submissionUrl":"https://submission.nature.com/new-submission/214/3","title":"Theoretical Chemistry Accounts","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-7089018/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7089018/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eIn this work, we investigate the structural and dielectric behaviour of water in sodium chloride (NaCl) solutions, ranging from low concentrations to levels approaching the solubility limit. 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