Molecular dynamics simulation of pull-out Halloysite nanotube from polyurethane matrix

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 (...

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Bibliographic Details
Main Authors: Mohammadreza Heidari Pebdani, Ronald E. Miller
Format: Article
Language:English
Published: SAGE Publishing 2021-09-01
Series:Advances in Mechanical Engineering
Online Access:https://doi.org/10.1177/16878140211044663
Description
Summary: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.
ISSN:1687-8140