Atomic simulation of pull-out Halloysite nanotube from polyurethane by molecular dynamic method
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- Ronald E. Miller (Advisor)
- Abstract
Molecular dynamics (MD) simulation has been applied to study of pull-out of Halloysite nanotubes (HNTs) from a polyurethane (PU) matrix. First, the Machine learning (ML) particle swarm optimization (PSO) method was used to obtain force field parameters for MD from data of density functional theory (DFT) calculations. The current study shows the possibility of using a PSO technique to modify the force field with DFT data with less than 5 kcal/mol discrepancy. Second, we considered the influence of atomic interface on pulling out of HNT from PU. Energy variation has been proposed as the cohesion strength between matrix and nanoparticle. In addition, the best Lennard Jones parameters in the MD simulation make good agreement with an experimental sample stress-strain response.
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Copyright © 2022 the author(s). Theses may be used for non-commercial research, educational, or related academic purposes only. Such uses include personal study, research, scholarship, and teaching. Theses may only be shared by linking to Carleton University Institutional Repository and no part may be used without proper attribution to the author. No part may be used for commercial purposes directly or indirectly via a for-profit platform; no adaptation or derivative works are permitted without consent from the copyright owner.
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- 2022
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heidaripebdani-atomicsimulationofpullouthalloysitenanotube.pdf | 2023-05-05 | Public | Download | |
heidaripebdani-atomicsimulationofpullouthalloysitenanotube-supplemental.zip | 2023-05-05 | Public | Download |