Nonlinear multiscale modeling approach to characterize elastoplastic behavior of CNT/polymer nanocomposites considering the interphase and interfacial imperfection

A hierarchical multiscale modeling approach to characterize the elastic and plastic behavior of carbon nanotube (CNT)-reinforced polymer nanocomposites is proposed via molecular dynamics simulations and a continuum nonlinear micromechanics based on the secant moduli method. Even though the importance of the densified interphase zone formed between the CNT and polymer matrix has been demonstrated by many related studies for elastic properties, studies on how to identify the behavior and contribution of the interfacial condition and interphase zone in the overall elastoplastic behavior of nanocomposites is still an open issue. Different from conventional micromechanics approaches that homogenize overall elastoplastic behavior of heterogeneous structures from known behaviors of its constituent phases, the present study focuses on the identification of local elastoplastic behavior of the interphase region from the known elastoplastic behavior of nanocomposites through a hierarchical domain decomposition method. Firstly, the overall elastoplastic behavior of the CNT-reinforced nanocomposites is obtained from molecular dynamics (MD) simulations which are based on an ab initio force field. Due to a weak van der Waals interaction between the pristine CNT and the matrix polymer, the elastoplastic behavior of the nanocomposites clearly shows a weakened interface condition, while the matrix molecular structure in the vicinity of the CNT confirms the existence of the interphase zone. In upper level analysis, an effective matrix concept is adopted, and its elastoplastic behavior is inversely identified by equating the MD simulation result to a two-phase nonlinear micromechanics model that can consider imperfect interfacial condition. Then, the effective matrix domain is again decomposed into the interphase and pure matrix polymer regions in lower level analysis, and the elastoplastic behavior of the interphase is again identified through the same method. Using the constitutive relation of the interphase obtained from the proposed multiscale model, the overall elastoplastic behavior of the nanocomposites is obtained and compared with some available experimental results and an additional MD simulation result to validate the applicability and physical rigorousness of the proposed nonlinear multiscale approach. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.