A Computational Study of the Size Effect of SiO 2 Spherical Nanoparticles in Water Solvent

A Computational Study of the Size Effect of SiO 2 Spherical Nanoparticles in Water Solvent | 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 A Computational Study of the Size Effect of SiO 2 Spherical Nanoparticles in Water Solvent Carlos A. Pérez-Tovar, Raiza Hernández-Bravo, José G. Parra, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4921459/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 14 Nov, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract A computational study was carried out at the molecular level through molecular dynamics (MD) simulations to examine how the size of SiO 2 spherical nanoparticles (NPs) influences their surface properties due to molecular interactions. This study comprehensively describes the interaction between SiO 2 spherical NPs and water molecules as a solvent medium. Our goal is to provide valuable insights into the significance of nanoparticle size in understanding their behavior and the resulting changes in the physical properties of materials. Our results indicate that SiO 2 NPs exhibit a strong affinity for water, which increases with the nanoparticle size. This was confirmed by the radial function distribution and hydrogen bond analysis, which revealed a strong interaction between the silanol groups on the SiO 2 NPs and the water molecules. The molecular interactions that control the dynamic behavior of the nanoparticle-water system are hydrogen bond, electrostatic, and dipole-dipole interactions. Furthermore, the results of the elasticity values indicated that SiO 2 NPs only exhibit a high degree of functionality at specific sizes, making them suitable as a size-dependent filler material. SiO2 NPs Molecular Interactions Interfacial Analysis MD Simulations Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 14 Nov, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 19 Aug, 2024 Editor assigned by journal 19 Aug, 2024 Submission checks completed at journal 18 Aug, 2024 First submitted to journal 15 Aug, 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-4921459","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":341945913,"identity":"62da3e83-151f-45f9-80fa-7042883c21f0","order_by":0,"name":"Carlos A. 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