• 文献标题:   Influence of hydrogen functionalization on mechanical properties of graphene and CNT reinforced in chitosan biological polymer: Multi-scale computational modelling
  • 文献类型:   Article
  • 作  者:   EBRAHIMI S, RAFIITABAR H
  • 作者关键词:   multiscale modelling, mechanical propertie, graphene, carbon nanotube, chitosan, hydrogen functionalization
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256 EI 1879-0801
  • 通讯作者地址:   Univ Kurdistan
  • 被引频次:   9
  • DOI:   10.1016/j.commatsci.2015.01.036
  • 出版年:   2015

▎ 摘  要

A well tested multi-scale modelling approach, which was described and formulated in our previous work Ebrahimi et al. (2012), is employed to investigate the elasto-plastic behaviour of the chitosan (Cs) biological polymer embedded with a hydrogenated graphene (Gr-H), and a hydrogenated carbon nanotube (CNT-H). Without any need of a parameter fitting, and the inter-atomic potentials are directly linked into a continuum-based computation, via the Cauchy-Born rule. The continuum point within a finite element (FE) mesh in continuum level is represented by an atomic cluster. The results show that H-coverage and deformation of carbon nanostructures can lead to a drop in tensile modulus of nanocomposites. In addition, we show that, deformation of nanostructures play an important role in mechanical properties of nanocomposites. (C) 2015 Elsevier B.V. All rights reserved.