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• W3199404307 startingPage "168781402110446" @default.
• W3199404307 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." @default.
• W3199404307 created "2021-09-27" @default.
• W3199404307 creator A5004837934 @default.
• W3199404307 creator A5071525539 @default.
• W3199404307 date "2021-09-01" @default.
• W3199404307 modified "2023-10-18" @default.
• W3199404307 title "Molecular dynamics simulation of pull-out Halloysite nanotube from polyurethane matrix" @default.
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• W3199404307 doi "https://doi.org/10.1177/16878140211044663" @default.
• W3199404307 hasPublicationYear "2021" @default.
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