Numerical Prediction of Impulse and Overpressure for a Green High Energy Metal Organic Framework (HE-MOF) Using CFD

Numerical Prediction of Impulse and Overpressure for a Green High Energy Metal Organic Framework (HE-MOF) Using CFD | 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 Numerical Prediction of Impulse and Overpressure for a Green High Energy Metal Organic Framework (HE-MOF) Using CFD Zeinab Noorpoor, Saeed Tavangar, Hosein Soury, Ghorban Hoseini This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-1764464/v2 This work is licensed under a CC BY 4.0 License Status: Posted Version 2 posted You are reading this latest preprint version Show more versions Abstract In this investigation, a geometry of three-block obstacles has been studied under the explosion of a green high-energy metal organic framework (HE-MOF) martial with the implementation of a computational fluid dynamics (CFD) domain. Control volume generated mesh in SnappyHexMesh was utilized with boundary conditions and initial values to resolve the system of equations in explosiveSonicFoam (a modified module of OpenFoam technology). The numerical simulation method was validated using the experimental data obtained by Kingery-Bulmash trinitrotoluene (TNT). The large eddy simulation (LES) method as a turbulence model and the Beker-Kistiakowsky-Wilson (BKW) model as a real gas equation of state were employed to enhance the accuracy of simulations. [Cu(Htztr) 2 (H 2 O) 2 ] n was selected as HE-MOF due to its appropriate explosive specifications, which come from its special chemical structure. Pressure history on the domain has been measured at various points. TNT equivalency validation had shown a deviation error of 3–14% and 20% for overpressure and impulse, respectively in comparison with Kingery-Bulmash empirical data. Further, it was shown that block structures reduced 26.4% of peak incident pressure. The results of the current study suggested that HE-MOF produced an impulse of 2.5 and 2.28 greater than TNT in the non-obstructed and the obstructed sides of the explosion, respectively. Supersonic flow visualization clearly showed positive reflected and incident pressure surface. The comparisons between TNT and selected HE-MOF demonstrated higher blast wave intensity and under-effected areas of HE-MOF. High energy metal organic framework MOF OpenFOAM Computational fluid dynamics TNT equivalency Impulse Overpressure Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 2 posted You are reading this latest preprint version Show more versions 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-1764464","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":122415018,"identity":"a211e6f0-4b22-4d66-9385-840f67094ff7","order_by":0,"name":"Zeinab Noorpoor","email":"","orcid":"","institution":"Malek-Ashtar University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Zeinab","middleName":"","lastName":"Noorpoor","suffix":""},{"id":122415019,"identity":"98356714-a469-4e4e-864f-266241053b22","order_by":1,"name":"Saeed Tavangar","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA30lEQVRIiWNgGAWjYHAD5gMMjA3EqYQx2BJI1sJjQJwW+Qb+g595au7Y9c8+803i5w4bOQb2w0c34NNicICZWZrn2LPkGedyt0n2nkkzZuBJS7uBVwvQYZIz2A4nM5zh3SbB23Y4sUGCxwyvFvkGZuafM/4dTpY/w/NM8i8xWhgOMLNJfGw7bGdwhodNmihbgH4xs/jYdzjB8AybsbVsW5oxGyG/yDcwPr6R8O2wvdwZ5oc337bZyPGzHz6G32HyD8BUYgMDA4sEiMWGVzkSsAdi5g/Eqh4Fo2AUjIKRBQAX6EidtTFlKgAAAABJRU5ErkJggg==","orcid":"","institution":"Malek-Ashtar University of Technology","correspondingAuthor":true,"prefix":"","firstName":"Saeed","middleName":"","lastName":"Tavangar","suffix":""},{"id":122415020,"identity":"4a827d22-2b81-4cd6-9a3a-86a80134347d","order_by":2,"name":"Hosein Soury","email":"","orcid":"","institution":"Malek-Ashtar University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Hosein","middleName":"","lastName":"Soury","suffix":""},{"id":122415021,"identity":"b23fd4cc-29ea-48a9-85dc-db340a497a05","order_by":3,"name":"Ghorban Hoseini","email":"","orcid":"","institution":"Malek-Ashtar University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Ghorban","middleName":"","lastName":"Hoseini","suffix":""}],"badges":[],"createdAt":"2022-06-16 09:59:15","currentVersionCode":2,"declarations":"","doi":"10.21203/rs.3.rs-1764464/v2","doiUrl":"https://doi.org/10.21203/rs.3.rs-1764464/v2","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":24149612,"identity":"5633f752-2de2-4409-b477-0c339e7b97e5","added_by":"auto","created_at":"2022-07-21 16:06:24","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":2150123,"visible":true,"origin":"","legend":"","description":"","filename":"Manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-1764464/v2_covered.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Numerical Prediction of Impulse and Overpressure for a Green High Energy Metal Organic Framework (HE-MOF) Using CFD","fulltext":[{"header":"Full Text","content":"This preprint is available for \u003ca href='/article/rs-1764464/latest.pdf' target='_blank'\u003edownload as a PDF\u003c/a\u003e."}],"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":false,"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":"High energy metal organic framework, MOF, OpenFOAM, Computational fluid dynamics, TNT equivalency, Impulse, Overpressure","lastPublishedDoi":"10.21203/rs.3.rs-1764464/v2","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-1764464/v2","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eIn this investigation, a geometry of three-block obstacles has been studied under the explosion of a green high-energy metal organic framework (HE-MOF) martial with the implementation of a computational fluid dynamics (CFD) domain. Control volume generated mesh in SnappyHexMesh was utilized with boundary conditions and initial values to resolve the system of equations in explosiveSonicFoam (a modified module of OpenFoam technology). The numerical simulation method was validated using the experimental data obtained by Kingery-Bulmash trinitrotoluene (TNT). The large eddy simulation (LES) method as a turbulence model and the Beker-Kistiakowsky-Wilson (BKW) model as a real gas equation of state were employed to enhance the accuracy of simulations. [Cu(Htztr)\u003csub\u003e2\u003c/sub\u003e(H\u003csub\u003e2\u003c/sub\u003eO)\u003csub\u003e2\u003c/sub\u003e]\u003csub\u003en\u003c/sub\u003e was selected as HE-MOF due to its appropriate explosive specifications, which come from its special chemical structure. Pressure history on the domain has been measured at various points. TNT equivalency validation had shown a deviation error of 3\u0026ndash;14% and 20% for overpressure and impulse, respectively in comparison with Kingery-Bulmash empirical data. Further, it was shown that block structures reduced 26.4% of peak incident pressure. The results of the current study suggested that HE-MOF produced an impulse of 2.5 and 2.28 greater than TNT in the non-obstructed and the obstructed sides of the explosion, respectively. Supersonic flow visualization clearly showed positive reflected and incident pressure surface. The comparisons between TNT and selected HE-MOF demonstrated higher blast wave intensity and under-effected areas of HE-MOF.\u003c/p\u003e","manuscriptTitle":"Numerical Prediction of Impulse and Overpressure for a Green High Energy Metal Organic Framework (HE-MOF) Using CFD","msid":"","msnumber":"","nonDraftVersions":[{"code":2,"date":"2022-07-21 16:06:09","doi":"10.21203/rs.3.rs-1764464/v2","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}},{"code":1,"date":"2022-07-01 17:20:57","doi":"10.21203/rs.3.rs-1764464/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":"4ac5e692-39e1-4a1b-89f0-75db2e4531b5","owner":[],"postedDate":"July 21st, 2022","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2022-07-28T13:44:32+00:00","versionOfRecord":[],"versionCreatedAt":"2022-07-21 16:06:09","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v2","identity":"rs-1764464","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-1764464","identity":"rs-1764464","version":["v2"]},"buildId":"_2-kVJe1T_tPrBINL-cwx","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}