Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure as applied to graphene oxide [Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure]

Abstract

Novel 2D materials, e.g., graphene oxide (GO), are attractive building blocks in the design of advanced materials due to their reactive chemistry, which can enhance interfacial interactions while providing good in-plane mechanical properties. Recent studies have hypothesized that the randomly distributed two-phase microstructure of GO, which arises due to its oxidized chemistry, leads to differences in nano- vs meso–scale mechanical responses. However, this effect has not been carefully studied using molecular dynamics due to computational limitations. Herein, a continuum mechanics model, formulated based on density functional based tight binding (DFTB) constitutive results for GO nano-flakes, is establish for capturing the effect of oxidation patterns on the material mechanical properties. GO is idealized as a continuum heterogeneous two-phase material, where the mechanical response of each phase, graphitic and oxidized, is informed from DFTB simulations. A finite element implementation of the model is validated via MD simulations and then used to investigate the existence of GO representative volume elements (RVE). We find that for the studied GO, an RVE behavior arises for monolayer sizes in excess to 40 nm. Moreover, we reveal that the response of monolayers with two main different functional chemistries, epoxide-rich and hydroxyl–rich, present distinct differences in mechanical behavior.more » In addition, we explored the role of defect density in GO, and validate the applicability of the model to larger length scales by predicting membrane deflection behavior, in close agreement with previous experimental and theoretical observations. As such the work presents a reduced order modeling framework applicable in the study of mechanical properties and deformation mechanisms in 2D multiphase materials.« less

Authors:
 [1];  [2];  [2];  [3];  [2];  [4];  [5];  [2];  [2]
+ Show Author Affiliations
  1. Northwestern Univ., Evanston, IL (United States); Univ. degli Studi di Palermo, Palermo (Italy)
  2. Northwestern Univ., Evanston, IL (United States)
  3. Northwestern Univ., Evanston, IL (United States); Univ. of Texas at San Antonio, San Antonio, TX (United States)
  4. Univ. of Texas at San Antonio, San Antonio, TX (United States)
  5. Argonne National Lab. (ANL), Lemont, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
Argonne National Laboratory, Center for Nanoscale Materials; National Science Foundation (NSF); USDOE
OSTI Identifier:
1509823
Alternate Identifier(s):
OSTI ID: 1549187
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the Mechanics and Physics of Solids
Additional Journal Information:
Journal Volume: 112; Journal Issue: C; Journal ID: ISSN 0022-5096
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Continuum damage model; Finite element analysis; Graphene oxide; Membrane deflection; Model development and validation; Representative volume elements

Citation Formats

Benedetti, Ivano, Nguyen, Hoang, Soler-Crespo, Rafael A., Gao, Wei, Mao, Lily, Ghasemi, Arman, Wen, Jianguo, Nguyen, SonBinh, and Espinosa, Horacio D. Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure as applied to graphene oxide [Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure]. United States: N. p., 2017. Web. doi:10.1016/j.jmps.2017.11.012.
Copy to clipboard
Benedetti, Ivano, Nguyen, Hoang, Soler-Crespo, Rafael A., Gao, Wei, Mao, Lily, Ghasemi, Arman, Wen, Jianguo, Nguyen, SonBinh, & Espinosa, Horacio D. Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure as applied to graphene oxide [Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure]. United States. https://doi.org/10.1016/j.jmps.2017.11.012
Copy to clipboard
Benedetti, Ivano, Nguyen, Hoang, Soler-Crespo, Rafael A., Gao, Wei, Mao, Lily, Ghasemi, Arman, Wen, Jianguo, Nguyen, SonBinh, and Espinosa, Horacio D. Sun . "Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure as applied to graphene oxide [Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure]". United States. https://doi.org/10.1016/j.jmps.2017.11.012. https://www.osti.gov/servlets/purl/1509823.
Copy to clipboard
@article{osti_1509823,
title = {Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure as applied to graphene oxide [Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure]},
author = {Benedetti, Ivano and Nguyen, Hoang and Soler-Crespo, Rafael A. and Gao, Wei and Mao, Lily and Ghasemi, Arman and Wen, Jianguo and Nguyen, SonBinh and Espinosa, Horacio D.},
abstractNote = {Novel 2D materials, e.g., graphene oxide (GO), are attractive building blocks in the design of advanced materials due to their reactive chemistry, which can enhance interfacial interactions while providing good in-plane mechanical properties. Recent studies have hypothesized that the randomly distributed two-phase microstructure of GO, which arises due to its oxidized chemistry, leads to differences in nano- vs meso–scale mechanical responses. However, this effect has not been carefully studied using molecular dynamics due to computational limitations. Herein, a continuum mechanics model, formulated based on density functional based tight binding (DFTB) constitutive results for GO nano-flakes, is establish for capturing the effect of oxidation patterns on the material mechanical properties. GO is idealized as a continuum heterogeneous two-phase material, where the mechanical response of each phase, graphitic and oxidized, is informed from DFTB simulations. A finite element implementation of the model is validated via MD simulations and then used to investigate the existence of GO representative volume elements (RVE). We find that for the studied GO, an RVE behavior arises for monolayer sizes in excess to 40 nm. Moreover, we reveal that the response of monolayers with two main different functional chemistries, epoxide-rich and hydroxyl–rich, present distinct differences in mechanical behavior. In addition, we explored the role of defect density in GO, and validate the applicability of the model to larger length scales by predicting membrane deflection behavior, in close agreement with previous experimental and theoretical observations. As such the work presents a reduced order modeling framework applicable in the study of mechanical properties and deformation mechanisms in 2D multiphase materials.},
doi = {10.1016/j.jmps.2017.11.012},
journal = {Journal of the Mechanics and Physics of Solids},
number = C,
volume = 112,
place = {United States},
year = {Sun Nov 26 00:00:00 EST 2017},
month = {Sun Nov 26 00:00:00 EST 2017}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.jmps.2017.11.012
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 24 works
Citation information provided by
Web of Science

Figures / Tables:

Fig. 1 Fig. 1: (a) High-resolution transmission electron microscope image of a graphene oxide monolayer consisting of (b) graphitic regions with a crystalline, hexagonal microstructure
All figures and tables (20 total)
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Crack band theory for fracture of concrete
journal, May 1983

  • Bažant, Zdeněk P.; Oh, B. H.
  • Matériaux et Constructions, Vol. 16, Issue 3
  • DOI: 10.1007/BF02486267

Defect-Tolerant Nanocomposites through Bio-Inspired Stiffness Modulation
journal, January 2014

  • Beese, Allison M.; An, Zhi; Sarkar, Sourangsu
  • Advanced Functional Materials, Vol. 24, Issue 19
  • DOI: 10.1002/adfm.201303503

High strength measurement of monolayer graphene oxide
journal, January 2015

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
journal, February 2008

  • Chenoweth, Kimberly; van Duin, Adri C. T.; Goddard, William A.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 5
  • DOI: 10.1021/jp709896w

The chemistry of graphene oxide
journal, January 2010

  • Dreyer, Daniel R.; Park, Sungjin; Bielawski, Christopher W.
  • Chem. Soc. Rev., Vol. 39, Issue 1
  • DOI: 10.1039/B917103G

All-Organic Vapor Sensor Using Inkjet-Printed Reduced Graphene Oxide
journal, March 2010

  • Dua, Vineet; Surwade, Sumedh P.; Ammu, Srikanth
  • Angewandte Chemie International Edition, Vol. 49, Issue 12
  • DOI: 10.1002/anie.200905089

Determination of the Local Chemical Structure of Graphene Oxide and Reduced Graphene Oxide
journal, August 2010

  • Erickson, Kris; Erni, Rolf; Lee, Zonghoon
  • Advanced Materials, Vol. 22, Issue 40, p. 4467-4472
  • DOI: 10.1002/adma.201000732

Random sequential adsorption
journal, November 1980

Thermomechanics of monolayer graphene: Rippling, thermal expansion and elasticity
journal, May 2014

On sufficiency of the Kuhn-Tucker conditions
journal, April 1981

Introduction to Continuum Damage Mechanics
journal, June 1987

  • Kachanov, L. M.; Krajcinovic, D.
  • Journal of Applied Mechanics, Vol. 54, Issue 2
  • DOI: 10.1115/1.3173053

Recent advances in the efficient reduction of graphene oxide and its application as energy storage electrode materials
journal, January 2013

  • Kuila, Tapas; Mishra, Ananta Kumar; Khanra, Partha
  • Nanoscale, Vol. 5, Issue 1
  • DOI: 10.1039/C2NR32703A

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
journal, July 2008

Nonlinear Mechanics of Single-Atomic-Layer Graphene Sheets
journal, September 2009

Failure Mechanisms of Graphene under Tension
journal, December 2010

Hydrogen Bond Networks in Graphene Oxide Composite Paper: Structure and Mechanical Properties
journal, March 2010

  • Medhekar, Nikhil V.; Ramasubramaniam, Ashwin; Ruoff, Rodney S.
  • ACS Nano, Vol. 4, Issue 4
  • DOI: 10.1021/nn901934u

Micromechanical analysis of polymer composites reinforced by unidirectional fibres: Part I – Constitutive modelling
journal, June 2013

  • Melro, A. R.; Camanho, P. P.; Andrade Pires, F. M.
  • International Journal of Solids and Structures, Vol. 50, Issue 11-12
  • DOI: 10.1016/j.ijsolstr.2013.02.009

A coarse-grained model for the mechanical behavior of graphene oxide
journal, June 2017

Computational Studies of the Structure, Behavior upon Heating, and Mechanical Properties of Graphite Oxide
journal, December 2007

  • Paci, Jeffrey T.; Belytschko, Ted; Schatz, George C.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 49
  • DOI: 10.1021/jp075799g

Nonlocal Damage Theory
journal, October 1987

Hydration of Bilayered Graphene Oxide
journal, June 2014

  • Rezania, B.; Severin, Nikolai; Talyzin, Alexandr V.
  • Nano Letters, Vol. 14, Issue 7
  • DOI: 10.1021/nl5013689

Reduced Graphene Oxide Molecular Sensors
journal, October 2008

  • Robinson, Jeremy T.; Perkins, F. Keith; Snow, Eric S.
  • Nano Letters, Vol. 8, Issue 10
  • DOI: 10.1021/nl8013007

Quantitative and Multiplexed MicroRNA Sensing in Living Cells Based on Peptide Nucleic Acid and Nano Graphene Oxide (PANGO)
journal, June 2013

  • Ryoo, Soo-Ryoon; Lee, Jieon; Yeo, Jinah
  • ACS Nano, Vol. 7, Issue 7
  • DOI: 10.1021/nn401183s

Engineering the Mechanical Properties of Monolayer Graphene Oxide at the Atomic Level
journal, June 2016

  • Soler-Crespo, Rafael A.; Gao, Wei; Xiao, Penghao
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 14
  • DOI: 10.1021/acs.jpclett.6b01027

ReaxFF:  A Reactive Force Field for Hydrocarbons
journal, October 2001

  • van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp004368u

Negative Poisson's ratio in graphene oxide
journal, January 2017

  • Wan, Jing; Jiang, Jin-Wu; Park, Harold S.
  • Nanoscale, Vol. 9, Issue 11
  • DOI: 10.1039/C6NR08657H

Nonlinear elastic behavior of graphene: Ab initio calculations to continuum description
journal, November 2009

Experimental validation of multiscale modeling of indentation of suspended circular graphene membranes
journal, November 2012

Hierarchical Nanocomposites of Polyaniline Nanowire Arrays on Graphene Oxide Sheets with Synergistic Effect for Energy Storage
journal, August 2010

  • Xu, Jingjing; Wang, Kai; Zu, Sheng-Zhen
  • ACS Nano, Vol. 4, Issue 9, p. 5019-5026
  • DOI: 10.1021/nn1006539

A constitutive equation for graphene based on density functional theory
journal, September 2012

Strong and ductile poly(vinyl alcohol)/graphene oxide composite films with a layered structure
journal, December 2009

Effect of defects on the intrinsic strength and stiffness of graphene
journal, January 2014

  • Zandiatashbar, Ardavan; Lee, Gwan-Hyoung; An, Sung Joo
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4186
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    An overview of photocatalysis facilitated by 2D heterojunctions
    journal, September 2019

    Rigid elements dynamics modeling of a 3D printed soft actuator
    journal, December 2018

    • Zolfagharian, Ali; Kouzani, Abbas; Moghadam, Amir Ali Amiri
    • Smart Materials and Structures, Vol. 28, Issue 2
    • DOI: 10.1088/1361-665x/aae41a

    Control-Oriented Modelling of a 3D-Printed Soft Actuator
    journal, December 2018

    • Zolfagharian, Ali; Kaynak, Akif; Yang Khoo, Sui
    • Materials, Vol. 12, Issue 1
    • DOI: 10.3390/ma12010071

    Analysis of energy consumption improvements of a zero-energy building in a humid mountainous area
    journal, January 2019

    • Hoseinzadeh, Siamak; Hadi Zakeri, Mohammad; Shirkhani, Atoosa
    • Journal of Renewable and Sustainable Energy, Vol. 11, Issue 1
    • DOI: 10.1063/1.5046512
      Sort by:
      [ × clear filter / sort ]

      Figures / Tables found in this record:

      Fig. 1 (p. 6)figure
      Fig. 2 (p. 7)figure
      Fig. 3 (p. 10)figure
      Fig. 4 (p. 11)figure
      Table 1 (p. 13)table
      Fig. 5 (p. 14)figure
      Fig. 6 (p. 15)figure
      Fig. 7 (p. 17)figure
      Fig. 8 (p. 22)figure
      Fig. 9 (p. 23)figure
      Fig. 10 (p. 29)figure
      Fig. 11 (p. 30)figure
      Fig. 12 (p. 32)figure
      Fig. 13 (p. 35)figure
      Fig. 14 (p. 38)figure
      Fig. 15 (p. 40)figure
      Fig. 16 (p. 42)figure
      Fig. 17 (p. 43)figure
      Fig. 18 (p. 44)figure
      Fig. 19 (p. 48)figure
        [ × clear filter / sort ]
        Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

        Similar Records in DOE PAGES and OSTI.GOV collections: