Nanomechanical behavior of penta-graphene nanotubes studied by reactive classical molecular dynamics simulation

Nanomechanical behavior of penta-graphene nanotubes studied by reactive classical molecular dynamics simulation | 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 Nanomechanical behavior of penta-graphene nanotubes studied by reactive classical molecular dynamics simulation B. Minaie, S. A. Ketabi, J. M. Sousa This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7114342/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 Penta-graphene, a novel carbon allotrope composed exclusively of densely packed pentagonal rings, exhibits a negative Poisson’s ratio (auxetic behavior) and a wide bandgap of 3.2 eV, making it a promising candidate for advanced nanomaterial applications. In this theoretical study, we systematically investigate the nanostructural stability, dynamic behavior, and nanomechanical properties of single-walled penta-graphene nanotubes (PGNTs) formed by rolling up monolayer penta-graphene. Using reactive (ReaxFF) classical molecular dynamics simulations, we examine three distinct PGNT configurations: β-(n, n), @(n, n), and zigzag (n, 0). Our simulations reveal that the Young’s modulus of PGNTs ranges from 458.17 to 680.26 GPa, the ultimate tensile strength (UTS) varies between 54.45 and 87.10 GPa, and the critical strain spans 15.14–23.63%. Analysis of the fracture behavior indicates a consistent pattern across all configurations, with fracture initiation predominantly occurring at carbon–carbon bonds aligned with the tensile (z) direction. These findings provide new insights into the mechanical resilience and failure mechanisms of PGNTs, offering valuable guidance for the design of next-generation nanoelectromechanical systems and advanced composite materials. Classical molecular dynamics simulations reactive force field (ReaxFF) nanomechanical properties penta-graphene-based nanotubes fracture patterns Full Text Additional Declarations No competing interests reported. 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. 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-7114342","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":508764909,"identity":"80c99f98-a0da-4bed-82d8-989b41933c25","order_by":0,"name":"B. 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In this theoretical study, we systematically investigate the nanostructural stability, dynamic behavior, and nanomechanical properties of single-walled penta-graphene nanotubes (PGNTs) formed by rolling up monolayer penta-graphene. Using reactive (ReaxFF) classical molecular dynamics simulations, we examine three distinct PGNT configurations: β-(n, n), @(n, n), and zigzag (n, 0). Our simulations reveal that the Young\u0026rsquo;s modulus of PGNTs ranges from 458.17 to 680.26 GPa, the ultimate tensile strength (UTS) varies between 54.45 and 87.10 GPa, and the critical strain spans 15.14\u0026ndash;23.63%. Analysis of the fracture behavior indicates a consistent pattern across all configurations, with fracture initiation predominantly occurring at carbon\u0026ndash;carbon bonds aligned with the tensile (z) direction. 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