Solvation Structure and Dynamics of Aqueous Solutions of Au + Ions: A Molecular Dynamics Simulation Study

Solvation Structure and Dynamics of Aqueous Solutions of Au + Ions: A Molecular Dynamics Simulation Study | 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 Solvation Structure and Dynamics of Aqueous Solutions of Au + Ions: A Molecular Dynamics Simulation Study Sudeshna Saha, Dibyendu Bhadyopadhyay, Niharendu Choudhury This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-1907928/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 19 Jan, 2023 Read the published version in Journal of Solution Chemistry → Version 1 posted 8 You are reading this latest preprint version Abstract Although gold (Au) as an element is precious and noble, its ionic form is of huge scientific importance in view of its applications in electrochemistry, nano-electronics and other related fields. We have studied structure and dynamics of aqueous solutions of gold ions (Au+) using molecular dynamics simulations. Using a modified LJ parameter set for the Au+ ions in water in our molecular dynamics simulations, we have established the hydration structure and dynamics of Au+ ions in terms radial distributions, orientations and residence time of the nearest neighbours. Our results on peak position, height and coordination numbers are in much better agreement with those from the recent CPMD simulations. Relative orientation of the neighbours as obtained from the angular distributions suggests octahedral or trigonal bi-pyramidal structure of the solvation shell. Orientational distributions of dipoles and other molecular orientational vectors indicate that the hydrogen atoms of the water molecules are away from the central Au+ ion. The residence time calculated from the corresponding time correlation function is found to reasonably high, indicating less exchange of water molecules between the first and second solvation shells of the Au+ ion. In essence, the present results are in much better agreement with the CPMD results as compared to other QM/MM and classical force-field based simulations. Au+ hydration MD simulation residence time hydration shell of Au+ ions Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 19 Jan, 2023 Read the published version in Journal of Solution Chemistry → Version 1 posted Editorial decision: Major revision 30 Sep, 2022 Reviews received at journal 07 Sep, 2022 Reviewers agreed at journal 01 Sep, 2022 Reviewers agreed at journal 26 Aug, 2022 Reviewers invited by journal 25 Aug, 2022 Editor assigned by journal 29 Jul, 2022 Submission checks completed at journal 29 Jul, 2022 First submitted to journal 29 Jul, 2022 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-1907928","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":124874482,"identity":"d3d59c29-8edc-4115-8c46-18b981f9418b","order_by":0,"name":"Sudeshna Saha","email":"","orcid":"","institution":"Bhabha Atomic Research Centre","correspondingAuthor":false,"prefix":"","firstName":"Sudeshna","middleName":"","lastName":"Saha","suffix":""},{"id":124874483,"identity":"10af8ea1-ddc7-487a-bb74-0241f2aec03a","order_by":1,"name":"Dibyendu Bhadyopadhyay","email":"","orcid":"","institution":"Bhabha Atomic Research Centre","correspondingAuthor":false,"prefix":"","firstName":"Dibyendu","middleName":"","lastName":"Bhadyopadhyay","suffix":""},{"id":124874485,"identity":"c413d06c-d9cf-4d07-820a-1a139714eb86","order_by":2,"name":"Niharendu Choudhury","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAwElEQVRIiWNgGAWjYDACZh4GZgYGmwS4ABuRWtJI0cIA1nI4gZAyBDBn5z34uaDifB7/7MMPGL9UHGbgk27Ar8WymS9ZesaZ28US59IMmGXOHGZgkzmAX4vBYR4zZt6224kNZ4AulGxLY2CTIOBIqJZzifNJ1XIgcQNQC+PHNhuitBhL85xJLjY8w2ZwmOGMDQ9hLefPGH7mqbDLkzvD/PDhjwoJOfkZBLSggMM8oGgiCTD+IE39KBgFo2AUjBAAAKGmOHmPXjCCAAAAAElFTkSuQmCC","orcid":"","institution":"Bhabha Atomic Research Centre","correspondingAuthor":true,"prefix":"","firstName":"Niharendu","middleName":"","lastName":"Choudhury","suffix":""}],"badges":[],"createdAt":"2022-07-29 07:29:14","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-1907928/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-1907928/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s10953-022-01234-3","type":"published","date":"2023-01-19T18:24:29+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":24673109,"identity":"445890f5-8f22-4260-ae10-f4c5b15ecf5b","added_by":"auto","created_at":"2022-08-02 16:00:50","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":777140,"visible":true,"origin":"","legend":"","description":"","filename":"AupaperJSCfinalnc.pdf","url":"https://assets-eu.researchsquare.com/files/rs-1907928/v1_covered.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Solvation Structure and Dynamics of Aqueous Solutions of Au + Ions: A Molecular Dynamics Simulation Study","fulltext":[{"header":"Full Text","content":"This preprint is available for \u003ca href='/article/rs-1907928/latest.pdf' target='_blank'\u003edownload as a PDF\u003c/a\u003e."}],"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":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"journal-of-solution-chemistry","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"josl","sideBox":"Learn more about [Journal of Solution Chemistry](http://link.springer.com/journal/10953)","snPcode":"10953","submissionUrl":"https://submission.nature.com/new-submission/10953/3","title":"Journal of Solution Chemistry","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Au+ hydration, MD simulation, residence time, hydration shell of Au+ ions","lastPublishedDoi":"10.21203/rs.3.rs-1907928/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-1907928/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Although gold (Au) as an element is precious and noble, its ionic form is of huge scientific importance in view of its applications in electrochemistry, nano-electronics and other related fields. 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The residence time calculated from the corresponding time correlation function is found to reasonably high, indicating less exchange of water molecules between the first and second solvation shells of the Au+ ion. 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