Assessment of Thermal, Mechanical, and Viscoelastic Responses of Carbon Nanomaterials Using Molecular Dynamics Simulations

Assessment of Thermal, Mechanical, and Viscoelastic Responses of Carbon Nanomaterials Using Molecular Dynamics Simulations | 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 Assessment of Thermal, Mechanical, and Viscoelastic Responses of Carbon Nanomaterials Using Molecular Dynamics Simulations P S Ebin, M P Hariprasad, Jeetu S babu This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9282826/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 5 You are reading this latest preprint version Abstract Carbon-based nanomaterials, such as graphene and carbon nanotubes (CNTs), exhibit substantial promises for advanced engineering applications attributable to their exceptional thermal and mechanical properties. The present study utilizes molecular dynamics (MD) simulations to investigate their thermal conductivity, mechanical behavior, and viscoelastic characteristics under varied dimensions, temperatures, and defect concentrations. Graphene shows phonon-driven thermal conductivity around 200 W m⁻¹ K⁻¹, while carbon nanotubes reach about 50 W m⁻¹ K⁻¹. It was found that thermal conductivity increases with larger material sizes, as phonon boundary scattering diminishes. However, it decreases at higher temperatures. These trends point to important factors that need to be considered when designing thermal management systems. On the mechanical side, both materials exhibit elastic moduli near 1 TPa and tensile strengths far exceeding traditional metals. Structural defects significantly impair their tensile strength. Stone-Wales defects reduce it by approximately 50%, while vacancy defects cause a roughly 60% drop. Stress relaxation and deformation studies reveal the existence of viscoelastic properties in graphene and CNTs. Relaxation times obtained from stress relaxation experiments match up well with that observed with rubbers and elastomers. The viscoelastic behavior of these materials can be exploited for designing advanced systems such as vibration dampers, flexible bioimplants, tissue regeneration scaffolds, and other biomedical devices that require controlled mechanical response. where gradual relaxation of stress is critical. In short, this work's take on thermal, mechanical, and viscoelastic features helps guide the design of graphene and CNT-based materials for structural, thermal, and functional uses. Carbon nanomaterials Graphene CNT Molecular Dynamics Thermal conductivity VDOS phonons mechanical properties Stone-Wale’s defect vacancy defect viscoelasticity SACF stress relaxation Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Reviewers agreed at journal 12 May, 2026 Reviewers invited by journal 22 Apr, 2026 Editor assigned by journal 03 Apr, 2026 Submission checks completed at journal 03 Apr, 2026 First submitted to journal 31 Mar, 2026 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-9282826","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":630880666,"identity":"8c8ee120-7629-400a-ad5b-23dd1646a79f","order_by":0,"name":"P S Ebin","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA5UlEQVRIiWNgGAWjYDACCcYGIGkD5RkgkQS0pMG0GBCjBUwehnGJ0MIv3dz2uODPeXndBuanmysK/sgzsDdvk8CnRXLOwXbjmW23DbcdYDO7ecbAwLCB51gZXi0GNxLbpHkbbjNuO8BgdrPBwICxQSLHDK8We5AWnj/n7LcdYP8G0mLfIP8GvxYDCZAWtgOJ2w7wgG1JbJDgwa9F4s7BNumZbcnJ2w7zlAG1GCe38aQVW+DTwj+7/Zl0wR87223H27fdbPgjZ9vPfnjjDXxaQIAZiWRgYCOkHFnxKBgFo2AUjALsAAAlzEiAoXztWQAAAABJRU5ErkJggg==","orcid":"","institution":"Amrita Vishwa Vidyapeetham University","correspondingAuthor":true,"prefix":"","firstName":"P","middleName":"S","lastName":"Ebin","suffix":""},{"id":630880667,"identity":"dc866faa-c805-4ac3-92e2-8a93b73043e0","order_by":1,"name":"M P Hariprasad","email":"","orcid":"","institution":"Amrita Vishwa Vidyapeetham University","correspondingAuthor":false,"prefix":"","firstName":"M","middleName":"P","lastName":"Hariprasad","suffix":""},{"id":630880668,"identity":"c116fbc9-93d8-418c-b51a-fac45e96a2df","order_by":2,"name":"Jeetu S babu","email":"","orcid":"","institution":"National Institute of Technology","correspondingAuthor":false,"prefix":"","firstName":"Jeetu","middleName":"S","lastName":"babu","suffix":""}],"badges":[],"createdAt":"2026-03-31 16:54:51","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-9282826/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-9282826/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":108491439,"identity":"13aa9f52-bed9-4ff9-988b-42f0340567c5","added_by":"auto","created_at":"2026-05-05 09:53:55","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":960116,"visible":true,"origin":"","legend":"","description":"","filename":"Manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-9282826/v1_covered_bbd2912b-032f-44dd-a2d4-b1d1c2e495dc.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Assessment of Thermal, Mechanical, and Viscoelastic Responses of Carbon Nanomaterials Using Molecular Dynamics Simulations","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"discover-nano","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"narl","sideBox":"Learn more about [Discover Nano](https://www.springer.com/journal/11671)","snPcode":"11671","submissionUrl":"https://submission.nature.com/new-submission/11671/3","title":"Discover Nano","twitterHandle":"@SpringerOpen","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Discover Series","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"Carbon nanomaterials, Graphene, CNT, Molecular Dynamics, Thermal conductivity, VDOS, phonons, mechanical properties, Stone-Wale’s defect, vacancy defect, viscoelasticity, SACF, stress relaxation","lastPublishedDoi":"10.21203/rs.3.rs-9282826/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-9282826/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eCarbon-based nanomaterials, such as graphene and carbon nanotubes (CNTs), exhibit substantial promises for advanced engineering applications attributable to their exceptional thermal and mechanical properties. The present study utilizes molecular dynamics (MD) simulations to investigate their thermal conductivity, mechanical behavior, and viscoelastic characteristics under varied dimensions, temperatures, and defect concentrations. Graphene shows phonon-driven thermal conductivity around 200 W m⁻\u0026sup1; K⁻\u0026sup1;, while carbon nanotubes reach about 50 W m⁻\u0026sup1; K⁻\u0026sup1;. It was found that thermal conductivity increases with larger material sizes, as phonon boundary scattering diminishes. However, it decreases at higher temperatures. These trends point to important factors that need to be considered when designing thermal management systems. On the mechanical side, both materials exhibit elastic moduli near 1 TPa and tensile strengths far exceeding traditional metals. Structural defects significantly impair their tensile strength. Stone-Wales defects reduce it by approximately 50%, while vacancy defects cause a roughly 60% drop. Stress relaxation and deformation studies reveal the existence of viscoelastic properties in graphene and CNTs. Relaxation times obtained from stress relaxation experiments match up well with that observed with rubbers and elastomers. The viscoelastic behavior of these materials can be exploited for designing advanced systems such as vibration dampers, flexible bioimplants, tissue regeneration scaffolds, and other biomedical devices that require controlled mechanical response. where gradual relaxation of stress is critical. In short, this work's take on thermal, mechanical, and viscoelastic features helps guide the design of graphene and CNT-based materials for structural, thermal, and functional uses.\u003c/p\u003e","manuscriptTitle":"Assessment of Thermal, Mechanical, and Viscoelastic Responses of Carbon Nanomaterials Using Molecular Dynamics Simulations","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2026-05-01 04:45:39","doi":"10.21203/rs.3.rs-9282826/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"reviewerAgreed","content":"332990697700343182647080216640816931655","date":"2026-05-12T15:30:57+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2026-04-22T06:59:49+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2026-04-03T07:32:29+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2026-04-03T07:32:00+00:00","index":"","fulltext":""},{"type":"submitted","content":"Discover Nano","date":"2026-03-31T16:46:38+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"discover-nano","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"narl","sideBox":"Learn more about [Discover Nano](https://www.springer.com/journal/11671)","snPcode":"11671","submissionUrl":"https://submission.nature.com/new-submission/11671/3","title":"Discover Nano","twitterHandle":"@SpringerOpen","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Discover Series","inReviewEnabled":true,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"92f05b00-891d-4b7b-a0d2-bb6b2b738472","owner":[],"postedDate":"May 1st, 2026","published":true,"recentEditorialEvents":[{"type":"reviewerAgreed","content":"332990697700343182647080216640816931655","date":"2026-05-12T15:30:57+00:00","index":26,"fulltext":""}],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[],"tags":[],"updatedAt":"2026-05-01T04:45:40+00:00","versionOfRecord":[],"versionCreatedAt":"2026-05-01 04:45:39","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-9282826","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-9282826","identity":"rs-9282826","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}