{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,14]],"date-time":"2026-03-14T06:01:50Z","timestamp":1773468110159,"version":"3.50.1"},"reference-count":50,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2026,3,12]],"date-time":"2026-03-12T00:00:00Z","timestamp":1773273600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100014434","name":"Polish National Agency for Academic Exchange","doi-asserted-by":"crossref","award":["BNI\/ULM\/2024\/1\/00088\/U\/00001"],"award-info":[{"award-number":["BNI\/ULM\/2024\/1\/00088\/U\/00001"]}],"id":[{"id":"10.13039\/501100014434","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Polish high-performance computing infrastructure PLGrid","award":["PLG\/2025\/018565"],"award-info":[{"award-number":["PLG\/2025\/018565"]}]},{"DOI":"10.13039\/501100015097","name":"Interdisciplinary Centre for Mathematical and Computational Modelling\u2014University of Warsaw","doi-asserted-by":"crossref","award":["G104-2610"],"award-info":[{"award-number":["G104-2610"]}],"id":[{"id":"10.13039\/501100015097","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100004569","name":"Ministry of Science and Higher Education of the Republic of Poland","doi-asserted-by":"publisher","award":["FD-20\/IM-5\/155"],"award-info":[{"award-number":["FD-20\/IM-5\/155"]}],"id":[{"id":"10.13039\/501100004569","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Fullerene-based polymer nanocomposites are promising candidates for micro- and nano-electromechanical systems (MEMSs\/NEMSs) due to their tunable mechanical performance and high surface-to-volume ratios. At the nanoscale, interfacial stresses strongly influence the effective elastic response, yet quantitative interface parameters are rarely available for continuum modeling. In the current investigation, a molecular dynamics (MD)-based calibrated micromechanics framework is developed to predict the bulk modulus of fullerene-poly(methyl methacrylate) (PMMA) nanocomposites that incorporate interface stress effects. Atomistic representative volume elements (RVEs) containing individual fullerene nanoparticles embedded in a polymer matrix are generated using controlled molecular packing and systematically equilibrated. The bulk moduli of both isolated fullerenes and fullerene-PMMA RVEs are extracted from energy-volume relationships using a Birch-Murnaghan equation of state. These MD results are used to calibrate a size-dependent micromechanics model and to extract the surface Lam\u00e9 modulus of the polymer-fullerene interface directly. The extracted surface Lam\u00e9 modulus remains nearly constant (approximately 19 N\/m) across all investigated fullerene sizes. In contrast, the interfacial contribution to the effective bulk modulus increases significantly for smaller nanoparticles due to their higher surface to volume ratios. The calibrated model accurately reproduces MD predictions and provides a physically grounded multiscale link between atomistic interfacial behavior and continuum elastic properties. The proposed framework offers a predictive tool for the rational design of surface-dominated nanocomposites in MEMS\/NEMS applications.<\/jats:p>","DOI":"10.3390\/molecules31060944","type":"journal-article","created":{"date-parts":[[2026,3,12]],"date-time":"2026-03-12T14:46:31Z","timestamp":1773326791000},"page":"944","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Dynamics-Based Calibrated Micromechanics Model for Elastic Properties of Fullerene-PMMA Nanocomposites Incorporating Interface Stress"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4129-4554","authenticated-orcid":false,"given":"Saeid","family":"Sahmani","sequence":"first","affiliation":[{"name":"Institute of Fundamental Technological Research, Polish Academy of Sciences, Pawi\u0144skiego 5B, 02-106 Warsaw, Poland"},{"name":"Department of Civil Engineering, School of Science and Technology, The University of Georgia, Tbilisi 0171, Georgia"},{"name":"School of Civil, Environmental, and Architectural Engineering, Korea University, Seoul 02841, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5757-8757","authenticated-orcid":false,"given":"Eligiusz","family":"Postek","sequence":"additional","affiliation":[{"name":"Institute of Fundamental Technological Research, Polish Academy of Sciences, Pawi\u0144skiego 5B, 02-106 Warsaw, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9212-8340","authenticated-orcid":false,"given":"Tomasz","family":"Sadowski","sequence":"additional","affiliation":[{"name":"Department of Solid Mechanics, Lublin University of Technology, 20-618 Lublin, Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2026,3,12]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Eklund, P.C., and Rao, A.M. 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