TY - JOUR
T1 - Atomistically informed stochastic multiscale model to predict the behavior of carbon nanotube-enhanced nanocomposites
AU - Subramanian, Nithya
AU - Rai, Ashwin
AU - Chattopadhyay, Aditi
N1 - Funding Information:
This research is supported by the Office of Naval Research (ONR) – United States, Grant No.: N00014-14-1-0068 . The program manager is Mr. William Nickerson.
Publisher Copyright:
© 2015 Elsevier Ltd.
Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 2015/8/29
Y1 - 2015/8/29
N2 - 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.
AB - 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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U2 - 10.1016/j.carbon.2015.07.051
DO - 10.1016/j.carbon.2015.07.051
M3 - Article
AN - SCOPUS:84940391878
SN - 0008-6223
VL - 94
SP - 661
EP - 672
JO - Carbon
JF - Carbon
ER -