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Rapid Commun."],"published-print":{"date-parts":[[2022,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Polymer welding has received numerous scientific attention, however, the welding of polymer nanocomposites (PNCs) has not been studied yet. In this work, via coarse\u2010grained molecular dynamics simulation, the attention on investigating the welding interfacial structure, dynamics, and strength by constructing the upper and lower layers of PNCs, by varying the polymer\u2013nanoparticle (NP) interaction strength\n                    <jats:italic>\u03b5<\/jats:italic>\n                    <jats:sub>NP\u2010p<\/jats:sub>\n                    is focused. Remarkably, at low\n                    <jats:italic>\u03b5<\/jats:italic>\n                    <jats:sub>NP\u2010p<\/jats:sub>\n                    , the NPs gradually migrate into the top and bottom surface layer perpendicular to the\n                    <jats:italic>z<\/jats:italic>\n                    direction during the adhesion process, while they are distributed in the middle region at high\n                    <jats:italic>\u03b5<\/jats:italic>\n                    <jats:sub>NP\u2010p<\/jats:sub>\n                    . Meanwhile, the dimension of polymer chains is found to exhibit a remarkable anisotropy evidenced by the root\u2010mean\u2010square radius of gyration in the\n                    <jats:italic>xy<\/jats:italic>\n                    \u2010 (\n                    <jats:italic>R<\/jats:italic>\n                    <jats:sub>g,xy<\/jats:sub>\n                    ) and\n                    <jats:italic>z<\/jats:italic>\n                    \u2010 (\n                    <jats:italic>R<\/jats:italic>\n                    <jats:sub>g,z<\/jats:sub>\n                    ) component. The welding interdiffusion depth increases the fastest at low\n                    <jats:italic>\u03b5<\/jats:italic>\n                    <jats:sub>NP\u2010p<\/jats:sub>\n                    , attributed to the high mobility of polymer chains and NPs. Lastly, although the mechanical properties of PNCs at high\n                    <jats:italic>\u03b5<\/jats:italic>\n                    <jats:sub>NP\u2010p<\/jats:sub>\n                    is the strongest because of the presence of the NPs in the bulk region, the welding efficiency is the greatest at low\n                    <jats:italic>\u03b5<\/jats:italic>\n                    <jats:sub>NP\u2010p<\/jats:sub>\n                    . Generally, this work provides a fundamental understanding of the interfacial welding of PNCs, in hopes of guiding to design and fabricate excellent self\u2010healable PNCs.\n                  <\/jats:p>","DOI":"10.1002\/marc.202200221","type":"journal-article","created":{"date-parts":[[2022,6,10]],"date-time":"2022-06-10T07:48:56Z","timestamp":1654847336000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Molecular Dynamics Simulations of Polymer Nanocomposites Welding: Interfacial Structure, Dynamics and Strength"],"prefix":"10.1002","volume":"43","author":[{"given":"Ruisi","family":"Chen","sequence":"first","affiliation":[{"name":"Center of Advanced Elastomer Materials Beijing University of Chemical Technology  Beijing 100029 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhiyu","family":"Zhang","sequence":"additional","affiliation":[{"name":"Center of Advanced Elastomer Materials Beijing University of Chemical Technology  Beijing 100029 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mengyu","family":"Zhou","sequence":"additional","affiliation":[{"name":"Center of Advanced Elastomer Materials Beijing University of Chemical Technology  Beijing 100029 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yue","family":"Han","sequence":"additional","affiliation":[{"name":"Center of Advanced Elastomer Materials Beijing University of Chemical Technology  Beijing 100029 P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fanzhu","family":"Li","sequence":"additional","affiliation":[{"name":"Center of Advanced Elastomer Materials Beijing University of Chemical Technology  Beijing 100029 P. R. 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