About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
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Materials Processing and Kinetic Phenomena: From Thin Films and Micro/Nano Systems to Advanced Manufacturing
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Presentation Title |
Coarse-grained Molecular Modeling of Macropore-infused Nanocomposite Emulsion Thermosets (MINET) |
Author(s) |
Yiqun Xu, Jonathan Singer, Ryan Sills |
On-Site Speaker (Planned) |
Yiqun Xu |
Abstract Scope |
Macropore-infused nanocomposite emulsion thermosets(MINETs) are a recently developed, highly tunable class of porous materials produced by mixing resin, oil, surfactant, and nanoparticles under high-rate shear. The precise mechanisms which give rise to their characteristic microstructure are uncertain. To aid in the development of MiNET technology, we designed a coarse-grained molecular dynamics model for simulating high-rate mixing and subsequent phase separation. A novel method was also developed within our simulation to quantify pore size distribution, a critical measure of porous structure properties. After adjusting component parameters in our simulations, we found our results to align with experimental data. Furthermore, by analyzing the pore size distribution and average pore length data under different interaction parameters, we constructed a theory explaining the evolution of the porous structure. This comprehensive investigation offers a mechanistic understanding of MiNETs, potentially unlocking new avenues for their manufacturing. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, |