Atomic scale assessment of PVDF based Composite Membranes for membrane distillation

Atomic scale assessment of PVDF based Composite Membranes for membrane distillation | 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 Article Atomic scale assessment of PVDF based Composite Membranes for membrane distillation Shankar Raman Dhanushkodi, Baskaran Kannan, Velu Sagadevan This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8391287/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 A computational approach is used to investigate interfacial electronic interaction and optical response in plasmon-assisted membranes. A combination of density functional theory (DFT), time-dependent density functional theory (TDDFT) and molecular dynamic simulation (MDS), was implemented to elucidate the PVDF membrane incorporated with boron nitride (BN) and tungsten nitride (WN) nanofillers. Existing plasmonic membrane studies do not address atomic-scale behaviour at polymer-nanofiller interactions. DFT calculation reveals that electronic band gap of PVDF is about 7.3 eV, while that of the PVDF + BN + WN composite is about 0.08 eV, these findings indicates that a pronounced narrowing of the gap and enhances the interfacial charge transfer upon introduction of BN and WN. The TDDFT-calculated optical spectrum of the PVDF + BN + WN composite shows a strong absorption peak at 5.280 eV (234.8 nm), corresponding to plasmon-like excitation in WN nanofillers. The estimated optical band gap of 1.080 eV indicates quasi-metallic behaviour with efficient low-energy photon absorption. This strong near-infrared absorption highlights the suitability of the composite for plasmon-assisted membrane distillation applications. Molecular dynamic simulation shows that BN and WN remain stably dispersed within the PVDF matrix, with persistent short-range interfacial contacts and thermally driven polymer rearrangements preserving interfacial coupling at finite temperature. Physical sciences/Materials science/Theory and computation/Atomistic models Physical sciences/Chemistry/Chemical engineering PVDF membrane distillation composite membrane molecular simulation and density functional theory Full Text Additional Declarations There is NO Competing Interest. 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-8391287","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":563925178,"identity":"fb55f756-59ab-49f5-ade3-cfeabae98861","order_by":0,"name":"Shankar Raman 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distillation","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"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":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"PVDF, membrane distillation, composite membrane, molecular simulation and density functional theory","lastPublishedDoi":"10.21203/rs.3.rs-8391287/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8391287/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eA computational approach is used to investigate interfacial electronic interaction and optical response in plasmon-assisted membranes. A combination of density functional theory (DFT), time-dependent density functional theory (TDDFT) and molecular dynamic simulation (MDS), was implemented to elucidate the PVDF membrane incorporated with boron nitride (BN) and tungsten nitride (WN) nanofillers. Existing plasmonic membrane studies do not address atomic-scale behaviour at polymer-nanofiller interactions. DFT calculation reveals that electronic band gap of PVDF is about 7.3 eV, while that of the PVDF\u0026thinsp;+\u0026thinsp;BN\u0026thinsp;+\u0026thinsp;WN composite is about 0.08 eV, these findings indicates that a pronounced narrowing of the gap and enhances the interfacial charge transfer upon introduction of BN and WN. The TDDFT-calculated optical spectrum of the PVDF\u0026thinsp;+\u0026thinsp;BN\u0026thinsp;+\u0026thinsp;WN composite shows a strong absorption peak at 5.280 eV (234.8 nm), corresponding to plasmon-like excitation in WN nanofillers. The estimated optical band gap of 1.080 eV indicates quasi-metallic behaviour with efficient low-energy photon absorption. This strong near-infrared absorption highlights the suitability of the composite for plasmon-assisted membrane distillation applications. Molecular dynamic simulation shows that BN and WN remain stably dispersed within the PVDF matrix, with persistent short-range interfacial contacts and thermally driven polymer rearrangements preserving interfacial coupling at finite temperature.\u003c/p\u003e","manuscriptTitle":"Atomic scale assessment of PVDF based Composite Membranes for membrane distillation","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-12-23 14:44:39","doi":"10.21203/rs.3.rs-8391287/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"5a9fb55c-2af1-4498-90b3-e78a4a8b6cb0","owner":[],"postedDate":"December 23rd, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":60046731,"name":"Physical sciences/Materials science/Theory and computation/Atomistic models"},{"id":60046732,"name":"Physical sciences/Chemistry/Chemical engineering"}],"tags":[],"updatedAt":"2026-05-12T11:08:55+00:00","versionOfRecord":[],"versionCreatedAt":"2025-12-23 14:44:39","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-8391287","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-8391287","identity":"rs-8391287","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}