Multifidelity multiscale modeling of nanocomposites for microstructure and macroscale analysis

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

A high-fidelity multiscale modeling framework that integrates information from atomistic simulations pertaining to polymer chain sliding and bond dissociation is utilized to study damage evolution and failure in carbon nanotube (CNT)-reinforced nanocomposites. The nanocomposite constituents (microfiber, polymer, and CNTs) are explicitly modeled at the microscale using representative unit cells (RUCs). The modeled constituents are subsequently employed in a multiscale framework to describe damage initiation and propagation in these systems under transverse loading. Two CNT architectures, randomly dispersed and radially grown, are investigated. Damage initiation sites and damage evolution trends are studied, with results indicating that the presence of CNTs causes a unique stress state at the sub-microscale. This can lead to accelerated damage progression, which can be mitigated by architectural reconfiguration of the CNTs. Additionally, the Schapery potential theory is extended to develop an orthotropic nonlinear damage model that captures global behavior of the nanocomposite RUCs in a computationally efficient manner, and can be utilized as a numerical surrogate for structural scale nanocomposite analysis.

Original languageEnglish (US)
Pages (from-to)204-216
Number of pages13
JournalComposite Structures
Volume200
DOIs
StatePublished - Sep 15 2018

Fingerprint

Nanocomposites
Microstructure
Carbon Nanotubes
Carbon nanotubes
Polymers

Keywords

  • Carbon nanotubes
  • Multiscale modeling
  • Surrogate modeling

ASJC Scopus subject areas

  • Ceramics and Composites
  • Civil and Structural Engineering

Cite this

Multifidelity multiscale modeling of nanocomposites for microstructure and macroscale analysis. / Rai, Ashwin; Chattopadhyay, Aditi.

In: Composite Structures, Vol. 200, 15.09.2018, p. 204-216.

Research output: Contribution to journalArticle

@article{2b4d0aa249d64ee29faf55f182081778,
title = "Multifidelity multiscale modeling of nanocomposites for microstructure and macroscale analysis",
abstract = "A high-fidelity multiscale modeling framework that integrates information from atomistic simulations pertaining to polymer chain sliding and bond dissociation is utilized to study damage evolution and failure in carbon nanotube (CNT)-reinforced nanocomposites. The nanocomposite constituents (microfiber, polymer, and CNTs) are explicitly modeled at the microscale using representative unit cells (RUCs). The modeled constituents are subsequently employed in a multiscale framework to describe damage initiation and propagation in these systems under transverse loading. Two CNT architectures, randomly dispersed and radially grown, are investigated. Damage initiation sites and damage evolution trends are studied, with results indicating that the presence of CNTs causes a unique stress state at the sub-microscale. This can lead to accelerated damage progression, which can be mitigated by architectural reconfiguration of the CNTs. Additionally, the Schapery potential theory is extended to develop an orthotropic nonlinear damage model that captures global behavior of the nanocomposite RUCs in a computationally efficient manner, and can be utilized as a numerical surrogate for structural scale nanocomposite analysis.",
keywords = "Carbon nanotubes, Multiscale modeling, Surrogate modeling",
author = "Ashwin Rai and Aditi Chattopadhyay",
year = "2018",
month = "9",
day = "15",
doi = "10.1016/j.compstruct.2018.05.075",
language = "English (US)",
volume = "200",
pages = "204--216",
journal = "Composite Structures",
issn = "0263-8223",
publisher = "Elsevier BV",

}

TY - JOUR

T1 - Multifidelity multiscale modeling of nanocomposites for microstructure and macroscale analysis

AU - Rai, Ashwin

AU - Chattopadhyay, Aditi

PY - 2018/9/15

Y1 - 2018/9/15

N2 - A high-fidelity multiscale modeling framework that integrates information from atomistic simulations pertaining to polymer chain sliding and bond dissociation is utilized to study damage evolution and failure in carbon nanotube (CNT)-reinforced nanocomposites. The nanocomposite constituents (microfiber, polymer, and CNTs) are explicitly modeled at the microscale using representative unit cells (RUCs). The modeled constituents are subsequently employed in a multiscale framework to describe damage initiation and propagation in these systems under transverse loading. Two CNT architectures, randomly dispersed and radially grown, are investigated. Damage initiation sites and damage evolution trends are studied, with results indicating that the presence of CNTs causes a unique stress state at the sub-microscale. This can lead to accelerated damage progression, which can be mitigated by architectural reconfiguration of the CNTs. Additionally, the Schapery potential theory is extended to develop an orthotropic nonlinear damage model that captures global behavior of the nanocomposite RUCs in a computationally efficient manner, and can be utilized as a numerical surrogate for structural scale nanocomposite analysis.

AB - A high-fidelity multiscale modeling framework that integrates information from atomistic simulations pertaining to polymer chain sliding and bond dissociation is utilized to study damage evolution and failure in carbon nanotube (CNT)-reinforced nanocomposites. The nanocomposite constituents (microfiber, polymer, and CNTs) are explicitly modeled at the microscale using representative unit cells (RUCs). The modeled constituents are subsequently employed in a multiscale framework to describe damage initiation and propagation in these systems under transverse loading. Two CNT architectures, randomly dispersed and radially grown, are investigated. Damage initiation sites and damage evolution trends are studied, with results indicating that the presence of CNTs causes a unique stress state at the sub-microscale. This can lead to accelerated damage progression, which can be mitigated by architectural reconfiguration of the CNTs. Additionally, the Schapery potential theory is extended to develop an orthotropic nonlinear damage model that captures global behavior of the nanocomposite RUCs in a computationally efficient manner, and can be utilized as a numerical surrogate for structural scale nanocomposite analysis.

KW - Carbon nanotubes

KW - Multiscale modeling

KW - Surrogate modeling

UR - http://www.scopus.com/inward/record.url?scp=85047624991&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85047624991&partnerID=8YFLogxK

U2 - 10.1016/j.compstruct.2018.05.075

DO - 10.1016/j.compstruct.2018.05.075

M3 - Article

AN - SCOPUS:85047624991

VL - 200

SP - 204

EP - 216

JO - Composite Structures

JF - Composite Structures

SN - 0263-8223

ER -