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Rapid Commun."],"published-print":{"date-parts":[[2024,12]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Polymer nanocomposites have found ubiquitous use across diverse industries, attributable to their distinctive properties and enhanced mechanical performance compared to conventional materials. Elucidating the elastic\u2010to\u2010plastic transition in polymer nanocomposites under diverse mechanical loads is paramount for the bespoke design of materials with desired mechanical attributes. In the current work, the elastic\u2010to\u2010plastic transition is probed in model systems of polyethylene oxide (PEO) and silica, SiO<jats:sub>2<\/jats:sub>, nanoparticles, through detailed atomistic molecular dynamics simulations. This comprehensive, multi\u2010scale analysis unveils pivotal markers of the elastic\u2010to\u2010plastic transition, highlighting the quintessential role of microstructural and regional heterogeneities in density, strain, and stress fields, featuring the polymer\u2010nanoparticle interphase region. At the atomic level, the behavior of polymer chains interacting with nanoparticle surfaces is traced, differentiating between free and adsorbed chains, and identifying the microscopic origins of the linear\u2010to\u2010plastic transition. The mechanical behavior of subregions are characterized within the PEO\/SiO<jats:sub>2<\/jats:sub> nanocomposites, focusing on the interphase and bulk\u2010like polymer areas, probing stress heterogeneities and their decomposition into various force contributions. At the inception of plasticity, a disruption is discerned in isotropy of the polymeric density field, the emergence of low\u2010density regions, and microscopic voids\/cavities within the polymer matrix concomitant with a transition of adsorbed chains to free. The yield strain also emerges as an inflection point in the local versus global strain diagram, demarcating the elastic limit, and the plastic regime shows pronounced strain heterogeneities. The decomposition of the atomic Virial stress into bonded and non\u2010bonded interactions indicates that the rigidity of the material is primarily governed by non\u2010bonded interactions, significantly influenced by the volume fraction of the nanoparticle. These findings emphasize the importance of the microstructural and micromechanical environment at the polymer\u2010nanoparticle interface on the linear\u2010to\u2010plastic transition, which is of great importance in the design of nanocomposite materials with advanced mechanical properties.<\/jats:p>","DOI":"10.1002\/marc.202400612","type":"journal-article","created":{"date-parts":[[2024,9,18]],"date-time":"2024-09-18T18:10:50Z","timestamp":1726683050000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Probing the Linear\u2010to\u2010Plastic Transition in Polymer Nanocomposites via Atomistic Simulations: The Role of Interphases"],"prefix":"10.1002","volume":"45","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9244-4052","authenticated-orcid":false,"given":"Hilal","family":"Reda","sequence":"first","affiliation":[{"name":"Computation\u2010based Science and Technology Research Center The Cyprus Institute  Aglantzia Nicosia 2121 Cyprus"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6328-3018","authenticated-orcid":false,"given":"Panayiota","family":"Katsamba","sequence":"additional","affiliation":[{"name":"Computation\u2010based Science and Technology Research Center The Cyprus Institute  Aglantzia Nicosia 2121 Cyprus"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-6129-8834","authenticated-orcid":false,"given":"Anthony","family":"Chazirakis","sequence":"additional","affiliation":[{"name":"Institute of Applied and Computational Mathematics Foundation for Research and Technology \u2010 Hellas  Heraklion GR\u201071110 Greece"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9613-7639","authenticated-orcid":false,"given":"Vagelis","family":"Harmandaris","sequence":"additional","affiliation":[{"name":"Computation\u2010based Science and Technology Research Center The Cyprus Institute  Aglantzia Nicosia 2121 Cyprus"},{"name":"Institute of Applied and Computational Mathematics Foundation for Research and Technology \u2010 Hellas  Heraklion GR\u201071110 Greece"},{"name":"Department of Mathematics and Applied Mathematics University of Crete  Heraklion GR\u201071110 Greece"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,9,18]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/ma0212700"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/nl301792g"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1039\/c2sm06885k"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1149\/1.2428174"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.nanolett.3c03491"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1369-7021(04)00507-3"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1359-0294(03)00008-6"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1177\/0021998306067321"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.polymer.2007.06.046"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1039\/B912288E"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.99.215501"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/b927044b"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.77.041502"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.2c04597"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijsolstr.2022.111977"},{"key":"e_1_2_8_16_1","unstructured":"I. 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