Boron-Modified Phenolic Resin: Thermal Stability and Decomposition Mechanisms via Experiments and Simulations

Boron-Modified Phenolic Resin: Thermal Stability and Decomposition Mechanisms via Experiments and 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 Boron-Modified Phenolic Resin: Thermal Stability and Decomposition Mechanisms via Experiments and Simulations Xiao-Feng Qing, Xiao Liu, Qing Han, Jia-Jun Ma, Li-Juan Ran, Fei Zhou, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7612611/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 16 Dec, 2025 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract In this study, a boron-modified phenolic resin system with enhanced thermal stability was developed through the incorporation of 4-hydroxyphenylboronic acid pinacol ester (4-HPBAPE). A multiple-scale methodology integrating experimental characterization with classical molecular dynamics (MD) and reactive force field molecular dynamics (ReaxFF MD) was employed to systematically investigate the T g , thermal conductivity, and pyrolysis mechanisms of modified phenolic resins. Differential scanning calorimetry (DSC) measurements showed a 30 ℃ increase in T g (159 → 189 ℃), while thermal conductivity testing revealed a 10% reduction (0.2154 → 0.1920 W/(m·K)). The errors between the results obtained from MD simulation and the experimental results were all less than 10%. Thermogravimetric analyzer (TGA) measurements indicated that the char yield decreased with increasing 4-HPBAPE doping ratio. ReaxFF MD simulations demonstrated that boron modification of phenolic resins enhanced the production of light hydrocarbons (C 1 -C 5 ) during pyrolysis, resulting in higher mass loss. This occured via boron-mediated ring-opening and suppression of large aromatic cluster formation. Future efforts could focus on controlling the bonding form of boron to suppress ring-opening reactions, thereby enhancing the char yield. Boron-modified phenolic resin 4-Hydroxyphenylboronic acid pinacol ester Molecular dynamics simulation Thermal stability Pyrolysis mechanism Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 16 Dec, 2025 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 16 Sep, 2025 Editor assigned by journal 15 Sep, 2025 Submission checks completed at journal 15 Sep, 2025 First submitted to journal 14 Sep, 2025 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. 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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-7612611","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":515748672,"identity":"2c89901d-9377-4cff-b5a3-2e8038e41dc1","order_by":0,"name":"Xiao-Feng Qing","email":"","orcid":"","institution":"Southwest University of Science and Technology","correspondingAuthor":false,"prefix":"","firstName":"Xiao-Feng","middleName":"","lastName":"Qing","suffix":""},{"id":515748674,"identity":"66a815ee-8b2a-42f3-8c05-75468fd44e54","order_by":1,"name":"Xiao Liu","email":"","orcid":"","institution":"China Aerodynamics Research and Development 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Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Boron-modified phenolic resin, 4-Hydroxyphenylboronic acid pinacol ester, Molecular dynamics simulation, Thermal stability, Pyrolysis mechanism","lastPublishedDoi":"10.21203/rs.3.rs-7612611/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7612611/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eIn this study, a boron-modified phenolic resin system with enhanced thermal stability was developed through the incorporation of 4-hydroxyphenylboronic acid pinacol ester (4-HPBAPE). A multiple-scale methodology integrating experimental characterization with classical molecular dynamics (MD) and reactive \u0026nbsp;force field molecular dynamics (ReaxFF MD) was employed to systematically investigate the T\u003csub\u003eg\u003c/sub\u003e, thermal conductivity, and pyrolysis mechanisms of modified phenolic resins. Differential scanning calorimetry (DSC) measurements showed a 30 ℃ increase in T\u003csub\u003eg\u003c/sub\u003e (159 → 189 ℃), while thermal conductivity testing revealed a 10% reduction (0.2154 → 0.1920 W/(m·K)). The errors between the results obtained from MD simulation and the experimental results were all less than 10%. Thermogravimetric analyzer (TGA) measurements indicated that the char yield decreased with increasing 4-HPBAPE doping ratio. ReaxFF MD simulations demonstrated that boron modification of phenolic resins enhanced the production of light hydrocarbons (C\u003csub\u003e1\u003c/sub\u003e-C\u003csub\u003e5\u003c/sub\u003e) during pyrolysis, resulting in higher mass loss. This occured via boron-mediated ring-opening and suppression of large aromatic cluster formation. Future efforts could focus on controlling the bonding form of boron to suppress ring-opening reactions, thereby enhancing the char yield.\u003c/p\u003e","manuscriptTitle":"Boron-Modified Phenolic Resin: Thermal Stability and Decomposition Mechanisms via Experiments and Simulations","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-09-29 08:48:43","doi":"10.21203/rs.3.rs-7612611/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2025-09-16T07:21:39+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2025-09-16T02:33:42+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2025-09-16T02:33:03+00:00","index":"","fulltext":""},{"type":"submitted","content":"Journal of Molecular Modeling","date":"2025-09-14T12:36:30+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"journal-of-molecular-modeling","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"jmmo","sideBox":"Learn more about [Journal of Molecular Modeling](https://www.springer.com/journal/894)","snPcode":"894","submissionUrl":"https://submission.nature.com/new-submission/894/3","title":"Journal of Molecular Modeling","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false}}],"origin":"","ownerIdentity":"f25a7c14-66f7-4dd1-8671-8df88df9eb63","owner":[],"postedDate":"September 29th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[],"tags":[],"updatedAt":"2025-12-22T16:00:32+00:00","versionOfRecord":{"articleIdentity":"rs-7612611","link":"https://doi.org/10.1007/s00894-025-06602-6","journal":{"identity":"journal-of-molecular-modeling","isVorOnly":false,"title":"Journal of Molecular Modeling"},"publishedOn":"2025-12-16 15:57:27","publishedOnDateReadable":"December 16th, 2025"},"versionCreatedAt":"2025-09-29 08:48:43","video":"","vorDoi":"10.1007/s00894-025-06602-6","vorDoiUrl":"https://doi.org/10.1007/s00894-025-06602-6","workflowStages":[]},"version":"v1","identity":"rs-7612611","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7612611","identity":"rs-7612611","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}