Iranian Journal of Mechanical Engineering Transactions of ISME

Iranian Journal of Mechanical Engineering Transactions of ISME

Multiscale modeling of hybrid nanocomposites using molecular dynamics, micromechanics, and finite element methods

Authors
Ali Khodadadi 1
Hossein Golestanian 2
Farshid Aghadavoudi 3
1 Engineering and technology school, Shahrekord University, Shahrekord, Iran
2 Engineering and technology department, Shahrekord University, Shahrekord, Iran
3 Department of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Khomeinishahr/Isfahan, Iran
10.30506/ijmep.2021.526938.1774
Abstract
In this paper, multiscale modeling of Epoxy-based hybrid nanocomposites was performed. Single-walled carbon nanotube and carbon nanoparticle (diamond) were used as reinforcements and the elastic behavior of hybrid nanocomposite was investigated. In the multiscale modeling, at the nanoscale and pico-second time range, molecular dynamics method was used to make an accurate model of the interaction between the nano-scale reinforcements and the polymer matrix to predict the interface behavior more realistically. At the micro and macro scales, micromechanical models were used to predict the elastic properties of the nanocomposites, incorporating the effects of interface behavior. Finite element method was also used to check the accuracy of the results obtained at the macro scale. First, pure thermoset polymer with 75% crosslinking ratio was simulated using molecular dynamics method. Then two nanocomposites, one consisting of a single-walled carbon nanotube and another one containing a carbon nanoparticle (diamond) were simulated to obtain equivalent fiber mechanical properties. Next, a micromechanical model was developed for hybrid nanocomposite using the equivalent fiber and pure thermoset polymer mechanical properties. In addition, the results obtained from the molecular dynamics simulations, along with a correction coefficient were employed in the micromechanical models and finite element simulations. Finally, micromechanical multiscale modeling results were compared with finite element multiscale modeling results and a good agreement was observed. Results suggest that the use of two types of nano-reinforcement together, hybrid nanocomposite, improves nanocomposite mechanical properties.
Keywords
Multiscale Modeling
Nanocomposite
Molecular Dynamics
Micromechanical
Finite Element
Subjects
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  • Receive Date 17 March 2021
  • Revise Date 11 April 2021
  • Accept Date 09 May 2021