Multiscale Modeling-Based Assessment of Elastic Properties of SLGS-Polymer Nanocomposites with Double-Atom Vacancy Defects

In this study, which is a continuation of our earlier work, the effect of double-atom vacancy defects (DAVD) on the elastic properties of single-layered graphene sheets (SLGS)-polymer nanocomposites is assessed by the multiscale modeling. According to the latter approach, the polymer matrix is model...

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Bibliographic Details
Published in:Strength of materials 2018-03, Vol.50 (2), p.264-269
Main Authors: Wang, Z. Q., Yu, Z. W., Sun, X. Y., Li, H., Wang, Y. J.
Format: Article
Language:English
Subjects:
Analysis
Characterization and Evaluation of Materials
Chemistry and Materials Science
Classical Mechanics
Computer simulation
Defects
Elastic properties
Finite element method
Graphene
Graphite
Materials Science
Modelling
Modulus of elasticity
Molecular chains
Multiscale analysis
Nanocomposites
Polymers
Reciprocity
Solid Mechanics
Vacancies
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Summary:In this study, which is a continuation of our earlier work, the effect of double-atom vacancy defects (DAVD) on the elastic properties of single-layered graphene sheets (SLGS)-polymer nanocomposites is assessed by the multiscale modeling. According to the latter approach, the polymer matrix is modeled by finite element approach, while the SLGS and interphase layer are simulated at the atomistic scale by the molecular structural mechanics approach. In view of the Lennard–Jones potential concept, it is assumed that the SLGS and polymer matrix are related by van der Waals reciprocity. The fact that the elastic modulus of a polymer with 5% volume fraction of SLGS is increased by 17 times is demonstrated by numerous simulation results. It is also shown that the elastic modulus of SLGS-polymer nanocomposites with DAVDs is deteriorated with an increase in the number of DAVDs and improved with the increased volume fraction of SLGS.
ISSN:0039-2316
1573-9325
DOI:10.1007/s11223-018-9967-8