Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks
Vitrimers are a novel class of sustainable polymers with dynamic covalent adaptive networks driven by bond-exchange reactions between different constituents, making vitrimers reprocessable and recyclable. Current modeling approaches of bond-exchange reactions fall short in realistically capturing th...
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2025
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| _version_ | 1852021188810768384 |
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| author | Yiwen Zheng (284338) |
| author2 | Vikas Varshney (1458727) Aniruddh Vashisth (5578466) |
| author2_role | author author |
| author_facet | Yiwen Zheng (284338) Vikas Varshney (1458727) Aniruddh Vashisth (5578466) |
| author_role | author |
| dc.creator.none.fl_str_mv | Yiwen Zheng (284338) Vikas Varshney (1458727) Aniruddh Vashisth (5578466) |
| dc.date.none.fl_str_mv | 2025-04-21T14:55:47Z |
| dc.identifier.none.fl_str_mv | 10.1021/acs.macromol.5c00501.s002 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/media/Accelerated_ReaxFF_Simulations_of_Vitrimers_with_Dynamic_Covalent_Adaptive_Networks/28832229 |
| dc.rights.none.fl_str_mv | CC BY-NC 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Biophysics Medicine Genetics Biotechnology Computational Biology Biological Sciences not elsewhere classified Information Systems not elsewhere classified simulation results agree model temperature dependence current modeling approaches vitrimer viscoelastic behavior complete reaction pathways accelerated reaxff simulations making vitrimers reprocessable accelerated reaxff framework viscoelastic properties reaction probabilities varying temperatures thus enabling thereby controlling sustainable polymers research addresses realistically capturing novel class molecular level heating rates extended framework experimental findings empirical function different constituents bayesian optimization accurate representation |
| dc.title.none.fl_str_mv | Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks |
| dc.type.none.fl_str_mv | Dataset Media info:eu-repo/semantics/publishedVersion dataset |
| description | Vitrimers are a novel class of sustainable polymers with dynamic covalent adaptive networks driven by bond-exchange reactions between different constituents, making vitrimers reprocessable and recyclable. Current modeling approaches of bond-exchange reactions fall short in realistically capturing the complete reaction pathways, which limits our understanding of the viscoelastic properties of vitrimers. This research addresses these limitations by extending and employing the Accelerated reactive molecular dynamics (ReaxFF) technique, thus enabling a more accurate representation of vitrimer viscoelastic behavior at the molecular level. Bayesian optimization is employed to select force field parameters within the Accelerated ReaxFF framework, and an empirical function is proposed to model temperature dependence, thereby controlling the reaction probabilities under varying temperatures. The extended framework is employed to simulate nonisothermal creep behavior of vitrimers under different applied stress levels, heating rates, and numbers of reactions. The simulation results agree with experimental findings in the literature, validating the robustness of the framework. |
| eu_rights_str_mv | openAccess |
| id | Manara_bb591a54ebcdc08d2b7a5e05c4064d8a |
| identifier_str_mv | 10.1021/acs.macromol.5c00501.s002 |
| network_acronym_str | Manara |
| network_name_str | ManaraRepo |
| oai_identifier_str | oai:figshare.com:article/28832229 |
| publishDate | 2025 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY-NC 4.0 |
| spelling | Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive NetworksYiwen Zheng (284338)Vikas Varshney (1458727)Aniruddh Vashisth (5578466)BiophysicsMedicineGeneticsBiotechnologyComputational BiologyBiological Sciences not elsewhere classifiedInformation Systems not elsewhere classifiedsimulation results agreemodel temperature dependencecurrent modeling approachesvitrimer viscoelastic behaviorcomplete reaction pathwaysaccelerated reaxff simulationsmaking vitrimers reprocessableaccelerated reaxff frameworkviscoelastic propertiesreaction probabilitiesvarying temperaturesthus enablingthereby controllingsustainable polymersresearch addressesrealistically capturingnovel classmolecular levelheating ratesextended frameworkexperimental findingsempirical functiondifferent constituentsbayesian optimizationaccurate representationVitrimers are a novel class of sustainable polymers with dynamic covalent adaptive networks driven by bond-exchange reactions between different constituents, making vitrimers reprocessable and recyclable. Current modeling approaches of bond-exchange reactions fall short in realistically capturing the complete reaction pathways, which limits our understanding of the viscoelastic properties of vitrimers. This research addresses these limitations by extending and employing the Accelerated reactive molecular dynamics (ReaxFF) technique, thus enabling a more accurate representation of vitrimer viscoelastic behavior at the molecular level. Bayesian optimization is employed to select force field parameters within the Accelerated ReaxFF framework, and an empirical function is proposed to model temperature dependence, thereby controlling the reaction probabilities under varying temperatures. The extended framework is employed to simulate nonisothermal creep behavior of vitrimers under different applied stress levels, heating rates, and numbers of reactions. The simulation results agree with experimental findings in the literature, validating the robustness of the framework.2025-04-21T14:55:47ZDatasetMediainfo:eu-repo/semantics/publishedVersiondataset10.1021/acs.macromol.5c00501.s002https://figshare.com/articles/media/Accelerated_ReaxFF_Simulations_of_Vitrimers_with_Dynamic_Covalent_Adaptive_Networks/28832229CC BY-NC 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/288322292025-04-21T14:55:47Z |
| spellingShingle | Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks Yiwen Zheng (284338) Biophysics Medicine Genetics Biotechnology Computational Biology Biological Sciences not elsewhere classified Information Systems not elsewhere classified simulation results agree model temperature dependence current modeling approaches vitrimer viscoelastic behavior complete reaction pathways accelerated reaxff simulations making vitrimers reprocessable accelerated reaxff framework viscoelastic properties reaction probabilities varying temperatures thus enabling thereby controlling sustainable polymers research addresses realistically capturing novel class molecular level heating rates extended framework experimental findings empirical function different constituents bayesian optimization accurate representation |
| status_str | publishedVersion |
| title | Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks |
| title_full | Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks |
| title_fullStr | Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks |
| title_full_unstemmed | Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks |
| title_short | Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks |
| title_sort | Accelerated ReaxFF Simulations of Vitrimers with Dynamic Covalent Adaptive Networks |
| topic | Biophysics Medicine Genetics Biotechnology Computational Biology Biological Sciences not elsewhere classified Information Systems not elsewhere classified simulation results agree model temperature dependence current modeling approaches vitrimer viscoelastic behavior complete reaction pathways accelerated reaxff simulations making vitrimers reprocessable accelerated reaxff framework viscoelastic properties reaction probabilities varying temperatures thus enabling thereby controlling sustainable polymers research addresses realistically capturing novel class molecular level heating rates extended framework experimental findings empirical function different constituents bayesian optimization accurate representation |