Molecular Dynamics-Based Calibrated Micromechanics Model for Elastic Properties of Fullerene-PMMA Nanocomposites Incorporating Interface Stress
Artykuł w czasopiśmie
MNiSW
0
brak dyscyplin
| Status: | |
| Autorzy: | Sahmani Saeid, Postek Eligiusz, Sadowski Tomasz |
| Dyscypliny: | |
| Aby zobaczyć szczegóły należy się zalogować. | |
| Rok wydania: | 2026 |
| Wersja dokumentu: | Elektroniczna |
| Język: | angielski |
| Numer czasopisma: | 6 |
| Wolumen/Tom: | 31 |
| Numer artykułu: | 944 |
| Strony: | 1 - 30 |
| Impact Factor: | 4,6 |
| Bazy: | JCR |
| Efekt badań statutowych | NIE |
| Finansowanie: | This research was funded by the Polish National Agency for Academic Exchange (NAWA) under grant no. BNI/ULM/2024/1/00088/U/00001 (supporting S.S.). We gratefully acknowledge the Polish high-performance computing infrastructure PLGrid (HPC Center: ACK Cyfronet AGH) for providing computer facilities and support within computational grant no. PLG/2025/018565 and the Interdisciplinary Centre for Mathematical and Computational Modelling—University of Warsaw (ICM UW) under computational allocation no. G104-2610 (supporting E.P.). This work was supported (T. Sadowski) and funded under the grant “Subvention for Science” by the Ministry of Science and Higher Education of the Republic of Poland—project no. FD-20/IM-5/155. |
| Materiał konferencyjny: | NIE |
| Publikacja OA: | TAK |
| Licencja: | |
| Sposób udostępnienia: | Witryna wydawcy |
| Wersja tekstu: | Ostateczna wersja opublikowana |
| Czas opublikowania: | W momencie opublikowania |
| Data opublikowania w OA: | 12 marca 2026 |
| Abstrakty: | angielski |
| Fullerene-based polymer nanocomposites are promising candidates for micro- and nanoelectromechanical 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 fullerenepoly( 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 Lamé modulus of the polymer-fullerene interface directly. The extracted surface Lamé 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 |
