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Mechanical properties of carbon nanotube reinforced polymer nanocomposites: A coarse-grained model
Affiliation:1. Institute of Structural Mechanics, Bauhaus Universität-Weimar, Marienstr 15, D-99423 Weimar, Germany;2. Department of Mechanical Engineering, Boston University, Boston, MA 02215, USA;3. School of Civil, Environmental and Architectural Engineering, Korea University, Seoul, Republic of Korea;1. State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082, China;2. Department of Engineering Mechanics, College of Mechanical and Vehicle Engineering, Hunan University, Changsha 410082, China;3. College of Aerospace Engineering, Chongqing University, Chongqing 400044, China;4. Department of Mechanical Engineering, Chiba University, Chiba City 263-8522, Japan;5. Department of Nanomechanics, Tohoku University, Sendai 980-8579, Japan;1. Faculty of Civil, Water and Environmental Engineering, Shahid Beheshti University, Tehran, Iran;2. Department of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran;1. Key Laboratory of Enhanced Heat Transfer and Energy Conservation of Education Ministry, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, China;2. State Key Laboratory of Subtropical Building Science, South China University of Technology, Guangzhou 510640, China;3. Guangdong Provincial Laboratory for Green Chemical Technology, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, China;1. Indian Institute of Technology(ISM) Dhanbad, Jharkhand, 826001, India;2. Hanyang University, Seoul, 04763, South Korea
Abstract:In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The CG potentials for nanotubes and polymer chains are calibrated using the strain energy conservation between CG models and full atomistic systems. The applicability and efficiency of the CG model in predicting the elastic properties of CNT/polymer composites are evaluated through verification processes with molecular simulations. The simulation results reveal that the CG model is able to estimate the mechanical properties of the nanocomposites with high accuracy and low computational cost. The effect of the volume fraction of CNT reinforcements on the Young's modulus of the nanocomposites is investigated. The application of the method in the modeling of large unit cells with randomly distributed CNT reinforcements is examined. The established CG model will enable the simulation of reinforced polymer matrix composites across a wide range of length scales from nano to mesoscale.
Keywords:A  Polymer-matrix composites (PMCs)  B  Mechanical properties  C  Computational modelling
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