{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T13:09:05Z","timestamp":1790255345438,"version":"4.1.0"},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"38","license":[{"start":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T00:00:00Z","timestamp":1789344000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T00:00:00Z","timestamp":1789344000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T00:00:00Z","timestamp":1789344000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100002241","name":"Japan Science and Technology Agency","doi-asserted-by":"publisher","award":["JPMJFS2102"],"award-info":[{"award-number":["JPMJFS2102"]}],"id":[{"id":"10.13039\/501100002241","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities","doi-asserted-by":"publisher","award":["22120240573"],"award-info":[{"award-number":["22120240573"]}],"id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12402171"],"award-info":[{"award-number":["12402171"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,24]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Vitrimers are a class of dynamic covalent polymers that combine the mechanical stability of thermosets with the reprocessability of thermoplastics, which is enabled by bond exchange reactions. In this study, we investigated the DGEBA\/AFD vitrimers using a GRRM\/MC\/MD reactive simulation to model both crosslinking and bond exchange reactions integrated into the molecular dynamics (MD) method. The GRRM method was first used to calculate the reaction energy and activation enthalpy, which were then incorporated into the MD simulations to reproduce the crosslinking and bond exchange reaction dynamics based on the Arrhenius relationship. Comparative analyses were conducted to assess the structural and thermophysical properties with and without bond exchange reaction, including glass transition temperature (Tg) and Young\u2019s modulus. Thermal conductivity was also calculated using Non-Equilibrium Molecular Dynamics (NEMD) simulations. The results show that the Tg of the systems with and without bond exchange reactions are comparable, with only a minor change after 200 bond exchange cycles. Similarly, the thermal conductivity of the system shows negligible change after bond exchange reactions. We also revealed that dynamic bond exchange leads to variation in thermophysical properties and stress relaxation in the deformed materials. The anisotropic thermal conductivity of vitrimers induced by uniaxial deformation was found to be diminished by bond exchange, i.e., thermal conductivity decreased in the stretching direction and increased in the transverse direction. Finally, we demonstrated the pressure relaxation and structural reshaping capabilities, confirming that bond exchange reactions play a critical role in stress dissipation and maintaining the deformed structure.<\/jats:p>","DOI":"10.1021\/acs.jpcb.6c04307","type":"journal-article","created":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T06:02:17Z","timestamp":1789365737000},"page":"10098-10110","source":"Crossref","is-referenced-by-count":0,"title":["Effect of Dynamic\nBond Exchange on Thermal Transport\nand Mechanical Properties of DGEBA\/AFD Vitrimers: A Reactive GRRM\/MC\/MD\nSimulation Based on Arrhenius Law"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-8942-658X","authenticated-orcid":true,"given":"Kaiwen","family":"Li","sequence":"first","affiliation":[{"name":"Tongji University , , ,","place":["Shanghai, P. R. China, 200092"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yingxiao","family":"Xi","sequence":"additional","affiliation":[{"name":"Tohoku University , , 6-3 Aramaki , Aza-Aoba, ,","place":["Sendai, Japan, 980-8578"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2122-8050","authenticated-orcid":true,"given":"Yinbo","family":"Zhao","sequence":"additional","affiliation":[{"name":"Tongji University , , ,","place":["Shanghai, P. R. China, 200092"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2988-456X","authenticated-orcid":true,"given":"Naoki","family":"Kishimoto","sequence":"additional","affiliation":[{"name":"Tohoku University , , 6-3 Aramaki , Aza-Aoba, ,","place":["Sendai, Japan, 980-8578"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8145-8309","authenticated-orcid":true,"given":"Gota","family":"Kikugawa","sequence":"additional","affiliation":[{"name":"Tohoku University , , 2-1-1 Katahira , Aoba-ku, , ,","place":["Sendai, Miyagi, Japan, 980-8577"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,14]]},"reference":[{"key":"2026092408100634500_cit1","doi-asserted-by":"publisher","first-page":"30","DOI":"10.1039\/C5SC02223A","article-title":"Vitrimers: Permanent organic networks\nwith glass-like fluidity","volume":"7","author":"Denissen","year":"2016","journal-title":"Chem. 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Eng."},{"key":"2026092408100634500_cit4","doi-asserted-by":"publisher","first-page":"550","DOI":"10.1016\/j.jmrt.2024.01.089","article-title":"Temperature-dependent synergistic\nself-healing in thermoplastic-thermoset blends: Unraveling the role\nof thermoplastics and dynamic covalent networks","volume":"29","author":"Jime\u0301nez-Sua\u0301rez","year":"2024","journal-title":"J. Mater. Res. Technol."},{"key":"2026092408100634500_cit5","doi-asserted-by":"publisher","first-page":"6041","DOI":"10.1002\/pc.28178","article-title":"Mechanical\nrecycling\nand electro-thermal welding of epoxy vitrimer nanocomposites","volume":"45","author":"Lorero","year":"2024","journal-title":"Polym. Compos."},{"key":"2026092408100634500_cit6","doi-asserted-by":"publisher","first-page":"5068","DOI":"10.1021\/acsapm.2c00598","article-title":"Hardener Isomerism and Content of Dynamic Disulfide\nBond Effect on Chemical Recycling of Epoxy Networks","volume":"4","author":"Martinez-Diaz","year":"2022","journal-title":"ACS Appl. Polym. Mater."},{"key":"2026092408100634500_cit7","doi-asserted-by":"publisher","first-page":"6305","DOI":"10.1039\/C5SM00942A","article-title":"A Molecular Dynamics Study of Bond Exchange Reactions in Covalent\nAdaptable Networks","volume":"11","author":"Yang","year":"2015","journal-title":"Soft Matter"},{"key":"2026092408100634500_cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.polymer.2020.122862","article-title":"Enhanced\nSelf-Healing Performance of Graphene Oxide\/Vitrimer Nanocomposites:\nA Molecular Dynamics Simulations Study","volume":"206","author":"Park","year":"2020","journal-title":"Polymer"},{"key":"2026092408100634500_cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2020.137966","article-title":"Modeling self-healing\nbehavior of vitrimers using molecular\ndynamics with dynamic cross-linking capability","volume":"760","author":"Singh","year":"2020","journal-title":"Chem. Phys. Lett."},{"key":"2026092408100634500_cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.polymer.2024.127667","article-title":"Understanding\nCreep in Vitrimers:\nInsights from Molecular Dynamics Simulations","volume":"313","author":"Singh","year":"2024","journal-title":"Polymer."},{"key":"2026092408100634500_cit11","doi-asserted-by":"publisher","first-page":"965","DOI":"10.1126\/science.1212648","article-title":"Silica-like malleable\nmaterials from permanent organic networks","volume":"334","author":"Montarnal","year":"2011","journal-title":"Science"},{"key":"2026092408100634500_cit12","doi-asserted-by":"publisher","first-page":"789","DOI":"10.1021\/mz300239f","article-title":"Catalytic control of\nthe vitrimer glass transition","volume":"1","author":"Capelot","year":"2012","journal-title":"ACS Macro Lett."},{"key":"2026092408100634500_cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.mcat.2023.113680","article-title":"Development\nof cat-GRRM\/MC\/MD Method for the Simulation of Cross-Linked Network\nStructure Formation with Molecular Autocatalysis","volume":"552","author":"Xi","year":"2024","journal-title":"Mol. Catal."},{"key":"2026092408100634500_cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.polymer.2024.127675","article-title":"Enhancing\nEpoxy Resin Curing: Investigating the Catalytic Role of Water as a\nTrace Impurity in Dense Crosslinked Network Formation Using an Advanced\ncat-GRRM\/MC\/MD Method","volume":"313","author":"Xi","year":"2024","journal-title":"Polymer"},{"key":"2026092408100634500_cit15","doi-asserted-by":"publisher","first-page":"3683","DOI":"10.1039\/c3cp44063j","article-title":"Systematic\nexploration of the mechanism\nof chemical reactions: The global reaction route mapping (GRRM) strategy\nusing the ADDF and AFIR methods","volume":"15","author":"Maeda","year":"2013","journal-title":"Phys. Chem.\nChem. Phys."},{"key":"2026092408100634500_cit16","doi-asserted-by":"publisher","first-page":"2232","DOI":"10.1002\/tcr.201600043","article-title":"Artificial Force Induced\nReaction (AFIR) Method for\nExploring Quantum Chemical Potential Energy Surfaces","volume":"16","author":"Maeda","year":"2016","journal-title":"Chem. Rec."},{"key":"2026092408100634500_cit17","doi-asserted-by":"publisher","first-page":"52","DOI":"10.1021\/j100247a015","article-title":"Search for stationary\npoints on surfaces","volume":"89","author":"Banerjee","year":"1985","journal-title":"J. Phys. Chem. A"},{"key":"2026092408100634500_cit18","doi-asserted-by":"publisher","first-page":"5742","DOI":"10.1021\/jp0513162","article-title":"Global mapping of equilibrium\nand transition structures on potential\nenergy surfaces by the scaled hypersphere search method: Applications\nto ab initio surfaces of formaldehyde and propyne molecules","volume":"109","author":"Maeda","year":"2005","journal-title":"J. Phys. Chem. 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B"},{"key":"2026092408100634500_cit29","doi-asserted-by":"publisher","first-page":"4591","DOI":"10.1039\/D3SM01743E","article-title":"Determination\nof interaction parameters in a bottom-up approach employed in reactive\ndissipative particle dynamics simulations for thermosetting polymers","volume":"20","author":"Li","year":"2024","journal-title":"Soft Matter"},{"key":"2026092408100634500_cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.mechmat.2022.104332","article-title":"Multiscale Modeling of Process-Induced Residual Deformation on Carbon-Fiber-Reinforced\nPlastic Laminate from Quantum Calculation to Laminate Scale Finite-Element\nAnalysis","volume":"170","author":"Kawagoe","year":"2022","journal-title":"Mech. Mater."},{"key":"2026092408100634500_cit31","doi-asserted-by":"publisher","first-page":"6058","DOI":"10.1016\/j.polymer.2010.10.033","article-title":"Molecular simulations\nof crosslinking process of thermosetting\npolymers","volume":"51","author":"Li","year":"2010","journal-title":"Polymer"},{"key":"2026092408100634500_cit32","doi-asserted-by":"publisher","first-page":"494","DOI":"10.1021\/ed061p494","article-title":"The development\nof the arrhenius equation","volume":"61","author":"Laidler","year":"1984","journal-title":"J. Chem. Educ."},{"key":"2026092408100634500_cit33","doi-asserted-by":"publisher","first-page":"6707","DOI":"10.1039\/D1SM00600B","article-title":"Thermoset resin curing\nsimulation using quantum-chemical reaction path calculation and dissipative\nparticle dynamics","volume":"17","author":"Kawagoe","year":"2021","journal-title":"Soft Matter"},{"key":"2026092408100634500_cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.eurpolymj.2021.110362","article-title":"The effect\nof matrix on shape properties of aromatic disulfide based epoxy vitrimers","volume":"148","author":"Azcune","year":"2021","journal-title":"Eur. Polym. J."},{"key":"2026092408100634500_cit35","doi-asserted-by":"publisher","DOI":"10.1016\/j.xcrp.2022.101036","article-title":"Unraveling\na Path for Multi-Cycle Recycling of Tailored Fiber-Reinforced Vitrimer\nComposites","volume":"3","author":"Zhou","year":"2022","journal-title":"Cell Rep. Phys. Sci."},{"key":"2026092408100634500_cit36","doi-asserted-by":"publisher","first-page":"41551","DOI":"10.1021\/acsami.4c09123","article-title":"One-Pot Preparation\nof Double-Network Epoxy Vitrimers with High Performance,\nRecyclability, and Two-Stage Stress Relaxation","volume":"16","author":"Du","year":"2024","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"2026092408100634500_cit37","doi-asserted-by":"publisher","first-page":"655","DOI":"10.1002\/anie.197506551","article-title":"Properties\nof Sulfur-Sulfur Bonds","volume":"14","author":"Steudel","year":"1975","journal-title":"Angew. Chem., Int. Ed."},{"key":"2026092408100634500_cit38","doi-asserted-by":"publisher","first-page":"3682","DOI":"10.1002\/pen.26805","article-title":"Characterization and\nModeling of an Epoxy Vitrimer\nBased on Disulfide Exchange for Wet Filament Winding Applications","volume":"64","author":"Lorenz","year":"2024","journal-title":"Polym. Eng. Sci."},{"key":"2026092408100634500_cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijheatmasstransfer.2022.123429","article-title":"Molecular-scale\ninvestigation on relationship between thermal conductivity and the\nstructure of crosslinked epoxy resin","volume":"198","author":"Zhao","year":"2022","journal-title":"Int. J.\nHeat Mass Transfer"},{"key":"2026092408100634500_cit40","doi-asserted-by":"publisher","first-page":"2920","DOI":"10.1016\/j.polymer.2011.04.041","article-title":"Molecular dynamics\npredictions of thermal and mechanical\nproperties of thermoset polymer EPON862\/DETDA","volume":"52","author":"Li","year":"2011","journal-title":"Polymer"},{"key":"2026092408100634500_cit41","doi-asserted-by":"publisher","first-page":"1554","DOI":"10.1021\/acs.macromol.2c02264","article-title":"Dynamic Covalent Bonds in Vitrimers Enable 1.0 W\/(m\nK) Intrinsic Thermal Conductivity","volume":"56","author":"Lv","year":"2023","journal-title":"Macromolecules"}],"container-title":["The Journal of Physical\nChemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.6c04307","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article-pdf\/130\/38\/10098\/68495491\/acs.jpcb.6c04307.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article-pdf\/130\/38\/10098\/68495491\/acs.jpcb.6c04307.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T12:49:45Z","timestamp":1790254185000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcbfk\/article\/130\/38\/10098\/5429134\/Effect-of-Dynamic-Bond-Exchange-on-Thermal"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,14]]},"references-count":41,"journal-issue":{"issue":"38","published-online":{"date-parts":[[2026,9,14]]},"published-print":{"date-parts":[[2026,9,24]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.6c04307","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,14]]}}}