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

Ivano Benedetti, Wei Gao, Ivano Benedetti, Lily Mao, Rafael A. Soler-Crespo, Arman Ghasemi, Hoang Nguyen, Horacio D. Espinosa, Sonbinh Nguyen, Jianguo Wen

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12 Citazioni (Scopus)

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 mesoâscale 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 hydroxylârich, 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.
Lingua originaleEnglish
pagine (da-a)66-88
Numero di pagine23
RivistaJournal of the Mechanics and Physics of Solids
Volume112
Stato di pubblicazionePublished - 2018

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All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cita questo

Benedetti, I., Gao, W., Benedetti, I., Mao, L., Soler-Crespo, R. A., Ghasemi, A., Nguyen, H., Espinosa, H. D., Nguyen, S., & Wen, J. (2018). Formulation and validation of a reduced order model of 2D materials exhibiting a two-phase microstructure as applied to graphene oxide. Journal of the Mechanics and Physics of Solids, 112, 66-88.