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Multiscale Modeling of Toughening Mechanisms in Nanofibrillated Polymer Nanocomposites: From Nano to Macro = = Modelisation multicechelle des mecanismes de renforcement dans les nanocomposites polymeres nanofibrilles: Du nano au macro /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Multiscale Modeling of Toughening Mechanisms in Nanofibrillated Polymer Nanocomposites: From Nano to Macro =/ Mohammadmahdi Zeidi.
Reminder of title:	Modelisation multicechelle des mecanismes de renforcement dans les nanocomposites polymeres nanofibrilles: Du nano au macro /
Author:	Zeidi, Mohammadmahdi,
Description:	1 electronic resource (245 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 86-05, Section: B.
Contained By:	Dissertations Abstracts International86-05B.
Subject:	Mechanical engineering. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30522658
ISBN:	9798342739856

Multiscale Modeling of Toughening Mechanisms in Nanofibrillated Polymer Nanocomposites: From Nano to Macro = = Modelisation multicechelle des mecanismes de renforcement dans les nanocomposites polymeres nanofibrilles: Du nano au macro /
Zeidi, Mohammadmahdi,

Multiscale Modeling of Toughening Mechanisms in Nanofibrillated Polymer Nanocomposites: From Nano to Macro =Modelisation multicechelle des mecanismes de renforcement dans les nanocomposites polymeres nanofibrilles: Du nano au macro /Mohammadmahdi Zeidi. - 1 electronic resource (245 pages)

Source: Dissertations Abstracts International, Volume: 86-05, Section: B.

This thesis aims to advance scientific grasp and develop innovative modeling techniques for nanofibrillated nanocomposites using various polymer-nanofibril combinations. The aim is to enable the commercialization of nanofibril technology across multiple applications, including both established and niche markets. Manufacturing polymer nanocomposites with nanofillers using conventional processes remains challenging, and the industry has yet to fully exploit the potential of these hierarchical nanostructured materials, known as "Revolutionary Super Materials". This work seeks to develop advanced manufacturing technologies informed by multiscale models to produce tunable polymer nanocomposites with well-dispersed nanofibrils, specifically those with diameters of 100 nm or less, which is challenging with traditional methods.Initially, a sequential multiscale model was developed to study polymer nanocomposites. Interfacial, mechanical, and fracture properties of surface-modified nanofibrillated rubber-toughened polypropylene (PP) nanocomposites, using maleic anhydride (MA) compatibilizer grafting, were investigated through molecular dynamics (MD) and micromechanical modeling. Scanning electron microscopy helped determine the morphology and dispersion of these nanocomposites. Realistic structures were modeled using representative volume elements with various aspect ratios, curvatures, orientations, alignment angles, and bundle sizes. Interfacial properties were determined via MD pull-out simulations, with atomistic mechanical properties scaled up using multiscale modeling to examine the effects of nanofibrillation parameters such as size, orientation, and dispersion.The interactions between rubber nanofibrils, particularly interfibril forces, were also examined. MD simulations revealed that parallel-aligned nanofibrils experience a significant attractive force, leading to rapid coalescence even below the glass transition temperature (Tg). When the separation distance between nanofibrils reaches 10 nm, the interaction shifts from attraction to repulsion. These findings were then incorporated for the development of a quantitative model for nanofibril interactions and to refine MD interatomic potentials for comprehensive interfibril interaction modeling.Additionally, we developed a continuum model to predict the pseudoelastic behavior of hyperelastic nanocomposites under finite-plane elastostatics. The model addresses challenges such as irreversible softening, large deformations, and nonlinear stress-strain responses, incorporating damage function and variables into the kinematics of reinforcing fibers. Using variational principles, we derived the Euler equation and boundary conditions, successfully predicting the Mullins effect in human aortas and the Manduca muscle.These findings could significantly advance the design and analysis of nanocomposites mimicking biological soft tissues and contribute to the development of eco-friendly manufacturing technologies for lightweight, sustainable nanocomposites.

English

ISBN: 9798342739856Subjects--Topical Terms:

649730
Mechanical engineering.
Subjects--Index Terms:

Continuum mechanics

Multiscale Modeling of Toughening Mechanisms in Nanofibrillated Polymer Nanocomposites: From Nano to Macro = = Modelisation multicechelle des mecanismes de renforcement dans les nanocomposites polymeres nanofibrilles: Du nano au macro /
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245 1 0 $a Multiscale Modeling of Toughening Mechanisms in Nanofibrillated Polymer Nanocomposites: From Nano to Macro = $b Modelisation multicechelle des mecanismes de renforcement dans les nanocomposites polymeres nanofibrilles: Du nano au macro / $c Mohammadmahdi Zeidi.
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500 $a Source: Dissertations Abstracts International, Volume: 86-05, Section: B.
500 $a Advisors: Park, Chul B.; Kim, Chun I. L. Committee members: Behdinan, Kamran; Zou, Yu; Golovin, Kevin; Jiang, Liying.
502 $b Ph.D. $c University of Toronto (Canada) $d 2024.
520 $a This thesis aims to advance scientific grasp and develop innovative modeling techniques for nanofibrillated nanocomposites using various polymer-nanofibril combinations. The aim is to enable the commercialization of nanofibril technology across multiple applications, including both established and niche markets. Manufacturing polymer nanocomposites with nanofillers using conventional processes remains challenging, and the industry has yet to fully exploit the potential of these hierarchical nanostructured materials, known as "Revolutionary Super Materials". This work seeks to develop advanced manufacturing technologies informed by multiscale models to produce tunable polymer nanocomposites with well-dispersed nanofibrils, specifically those with diameters of 100 nm or less, which is challenging with traditional methods.Initially, a sequential multiscale model was developed to study polymer nanocomposites. Interfacial, mechanical, and fracture properties of surface-modified nanofibrillated rubber-toughened polypropylene (PP) nanocomposites, using maleic anhydride (MA) compatibilizer grafting, were investigated through molecular dynamics (MD) and micromechanical modeling. Scanning electron microscopy helped determine the morphology and dispersion of these nanocomposites. Realistic structures were modeled using representative volume elements with various aspect ratios, curvatures, orientations, alignment angles, and bundle sizes. Interfacial properties were determined via MD pull-out simulations, with atomistic mechanical properties scaled up using multiscale modeling to examine the effects of nanofibrillation parameters such as size, orientation, and dispersion.The interactions between rubber nanofibrils, particularly interfibril forces, were also examined. MD simulations revealed that parallel-aligned nanofibrils experience a significant attractive force, leading to rapid coalescence even below the glass transition temperature (Tg). When the separation distance between nanofibrils reaches 10 nm, the interaction shifts from attraction to repulsion. These findings were then incorporated for the development of a quantitative model for nanofibril interactions and to refine MD interatomic potentials for comprehensive interfibril interaction modeling.Additionally, we developed a continuum model to predict the pseudoelastic behavior of hyperelastic nanocomposites under finite-plane elastostatics. The model addresses challenges such as irreversible softening, large deformations, and nonlinear stress-strain responses, incorporating damage function and variables into the kinematics of reinforcing fibers. Using variational principles, we derived the Euler equation and boundary conditions, successfully predicting the Mullins effect in human aortas and the Manduca muscle.These findings could significantly advance the design and analysis of nanocomposites mimicking biological soft tissues and contribute to the development of eco-friendly manufacturing technologies for lightweight, sustainable nanocomposites.
520 $a Cette these vise a faire progresser la comprehension scientifique et a developper des techniques de modelisation innovantes pour les nanocomposites nanofibrilles utilisant diverses combinaisons polymere-nanofibrille. L'objectif est de permettre la commercialisation de la technologie des nanofibrilles dans de multiples applications, y compris les marches etablis et de niche. La fabrication de nanocomposites polymeres avec des nanocharges a l'aide de procedes conventionnels reste difficile, et l'industrie n'a pas encore pleinement exploite le potentiel de ces materiaux nanostructures hierarchiques, connus sous le nom de « super materiaux revolutionnaires ». Ce travail vise a developper des technologies de fabrication avancees informees par des modeles multi-echelles pour produire des nanocomposites polymeres accordables avec des nanofibrilles bien dispersees, en particulier celles dont le diametre est de 100 nm ou moins, ce qui est difficile avec les methodes traditionnelles.Dans un premier temps, un modele multi-echelle sequentiel a ete developpe pour etudier les nanocomposites polymeres. Les proprietes interfaciales, mecaniques et de fracture des nanocomposites de polypropylene (PP) renforces par du caoutchouc nanofibrille modifie en surface, utilisant un greffage de compatibilisant a l'anhydride maleique (MA), ont ete etudiees par dynamique moleculaire (MD) et modelisation micromecanique. La microscopie electronique a balayage a permis de determiner la morphologie et la dispersion de ces nanocomposites. Des structures realistes ont ete modelisees a l'aide d'elements de volume representatifs avec divers rapports d'aspect, courbures, orientations, angles d'alignement et tailles de faisceau. Les proprietes interfaciales ont ete determinees via des simulations d'extraction MD, avec des proprietes mecaniques atomistiques mises a l'echelle a l'aide d'une modelisation multi-echelle pour examiner les effets des parametres de nanofibrillation tels que la taille, l'orientation et la dispersion.Les interactions entre les nanofibrilles de caoutchouc, en particulier les forces interfibrilles, ont egalement ete examinees. Les simulations MD ont revele que les nanofibrilles alignees parallelement subissent une force d'attraction importante, conduisant a une coalescence rapide meme en dessous de la temperature de transition vitreuse (Tg). Lorsque la distance de separation entre les nanofibrilles atteint 10 nm, l'interaction passe de l'attraction a la repulsion. Ces resultats ont ensuite ete integres au developpement d'un modele quantitatif pour les interactions entre nanofibrilles et pour affiner les potentiels interatomiques MD pour une modelisation complete des interactions entre fibrilles.De plus, nous avons developpe un modele continu pour predire le comportement pseudoelastique des nanocomposites hyperelastiques sous elastostatique a plan fini. Le modele aborde des defis tels que le ramollissement irreversible, les grandes deformations et les reponses contrainte-deformation non lineaires, en incorporant la fonction d'endommagement et les variables dans la cinematique des fibres de renforcement. En utilisant des principes variationnels, nous avons derive l'equation d'Euler et les conditions aux limites, predisant avec succes l'effet Mullins dans les aortes humaines et le muscle Manduca.Ces resultats pourraient faire progresser de maniere significative la conception et l'analyse de nanocomposites imitant les tissus mous biologiques et contribuer au developpement de technologies de fabrication respectueuses de l'environnement pour des nanocomposites legers et durables.
546 $a English
590 $a School code: 0779
650 4 $a Mechanical engineering. $3 649730
650 4 $a Plastics. $3 649803
650 4 $a Materials science. $3 543314
650 4 $a Industrial engineering. $3 526216
653 $a Continuum mechanics
653 $a Molecular dynamics
653 $a Multiscale modeling
653 $a Nanocomposites
653 $a Nanofibrillation
653 $a Toughening
690 $a 0548
690 $a 0794
690 $a 0795
690 $a 0546
710 2 $a University of Toronto (Canada). $b Mechanical and Industrial Engineering. $e degree granting institution. $3 3819498
720 1 $a Park, Chul B. $e degree supervisor.
720 1 $a Kim, Chun I. L. $e degree supervisor.
773 0 $t Dissertations Abstracts International $g 86-05B.
790 $a 0779
791 $a Ph.D.
792 $a 2024
856 4 0 $u https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=30522658