Water structure and dynamics in microporous mordenite

Water structure and dynamics in microporous mordenite | 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 Water structure and dynamics in microporous mordenite Andrei V. Egorov, Maria I. Egorova, Dmitry A. Mizyulin, Marina G. Shelyapina This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4544019/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 27 Jul, 2024 Read the published version in Applied Magnetic Resonance → Version 1 posted 9 You are reading this latest preprint version Abstract The local ordering and features of the molecular mobility of water confined in voids of a pure silica mordenite was studied using the molecular dynamics simulation over a temperature range from 298 to 163 K. The simulated system was a fragment of mordenite consisted of 2×2×4 unit cells filled with 384 water molecules. Three different water models: SPCE, SPCF, and TIP5P were considered. To study the effect of nanoconfinment the results were compared with bulk water. The modelling suggests that at room temperature a 2D (in c and b directions of the mordenite cell) water diffusion takes place, while upon cooling the diffusion in b direction essentially slows down. The analysis of microstructure shows that the pores prevent the formation of a full tetrahedral structure of water environment that results in formation of several water substructures. A detailed analysis of water reorientational motion was carried out and the activation energies were determined from temperature dependence of the correlation times. Of the three water models considered, SPCE demonstrated the best performance. The results obtained can be helpful for interpretation of experimental temperature dependence of NMR relaxation rates for water molecules confined in porous media with complex topology. zeolites confined water molecular dynamics correlation times activation energy Full Text Additional Declarations No competing interests reported. Supplementary Files EgorovAMRsubmissionSupplementary.pdf EgorovAMRsubmissionSupplementary.pdf Cite Share Download PDF Status: Published Journal Publication published 27 Jul, 2024 Read the published version in Applied Magnetic Resonance → Version 1 posted Editorial decision: Revision requested 28 Jun, 2024 Reviews received at journal 28 Jun, 2024 Reviews received at journal 26 Jun, 2024 Reviewers agreed at journal 12 Jun, 2024 Reviewers agreed at journal 08 Jun, 2024 Reviewers invited by journal 08 Jun, 2024 Editor assigned by journal 08 Jun, 2024 Submission checks completed at journal 07 Jun, 2024 First submitted to journal 07 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. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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-4544019","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":316851180,"identity":"7166892f-3a38-4a50-8dae-1875c9bebefc","order_by":0,"name":"Andrei V. 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