About this Abstract |
Meeting |
6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
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Symposium
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6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
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Presentation Title |
Size Effects in Nano-Reinforced Polymers; from Interfacial Interactions to Bulk Properties
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Author(s) |
Fahmi Bedoui, Andres Jaramillo-Botero, William A. Goddard III |
On-Site Speaker (Planned) |
Fahmi Bedoui |
Abstract Scope |
The effects of nano-particle size on the “macroscopic” mechanical response and the interfacial interaction in the case of model nano-reinforced polymers were investigated by means of molecular dynamics simulations. Different ensembles, based on homogeneous polymer matrices, amorphous silica particles of varying sizes and their binary mixtures were prepared. Binary mixtures were made with two silica nano-particle sizes (3 and 4 nm) embedded in poly(methyl methacrylate) polymeric matrix at constant volume fraction. At a macroscopic level the mechanical response of nano-composites was evaluated through simulated tensile tests. Interfacial interaction between the NPs and the PMMA matrix was qualitatively evaluated through thermodynamic analysis of nano-composite systems on static and stretched conditions. Entropy, free-energy, and internal energy were derived from relatively short molecular dynamics trajectories, using the two-phase thermodynamic method (2-PT). The effect of nano-particles size on the macroscopic response along with the interfacial interaction nano-particle / the surrounding matrix will be discussed. |
Proceedings Inclusion? |
Definite: Other |