Atomistically informed stochastic multiscale model to predict the behavior of carbon nanotube-enhanced nanocomposites |
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| Affiliation: | 1. Mechanical Engineering Department, Shahrekord University, Shahrekord, Iran;2. Faculty of Engineering, Shahrekord University, Shahrekord, Iran;1. Macromolecular Science and Technology Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD, United States;2. Department of Chemical Engineering, Texas Tech University, Box 43121, Lubbock, TX 79409, United States;1. Department of Mechanical and Aerospace Engineering, Seoul National University, San 56-1, Shillim-Dong, Kwanak-Ku, Seoul 151-742, South Korea;2. School of Energy Systems Engineering, Chung-Ang University, 84, Heukseok-ro, Dongjak-gu, Seoul 156-756, South Korea;1. AGH University of Science and Technology, Faculty of Mechanical Engineering and Robotics, Al. A. Mickiewicza 30, 30-059 Krakow, Poland;2. AGH University of Science and Technology, Faculty of Materials Science and Ceramics, Al. A. Mickiewicza 30, 30-059 Krakow, Poland;1. Department of Engineering Mechanics, Beijing University of Technology, Beijing 100124, China;2. Department of Civil and Architectural Engineering, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong |
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| Abstract: | A comprehensive, point-information-to-continuum-level analysis framework is presented in this paper to accurately characterize the behavior of carbon nanotube (CNT)-enhanced composite materials. Molecular dynamics (MD) simulations are performed to study sub-nanoscale interactions of the CNT with the polymeric phase of the nanocomposite. The effect of cross-linking between the epoxy resin and the hardener on the mechanical properties of the polymer is investigated; furthermore, the effect of CNT weight fraction on the probability distribution of polymer cross-linking degree is also studied through stochastic models. The stochastic distributions obtained from MD simulations provide a basis to simulate local variations in the matrix properties in the continuum model at the microscale. The inclusion of an atomistically informed elastic–plastic model at the microscale reveals a significant deviation of the mechanical properties from those obtained based on classical homogenization approaches. Microstructural variability arising from heterogeneous cross-linking degree in the polymer phase and variations in fiber geometry and spacing is also found to cause deviations in the mechanical response when compared to the assumption of a perfectly ordered fiber–matrix microstructure. |
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