Composites Science and Technology 71 (2011) 980988

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Composites Science and Technology

journal homepage: www.elsevier.com/locate/compscitech

Nanoreinforced polymer composites: 3D FEM modeling with effective interface concept

H.W. Wang a,b,, H.W. Zhou c, R.D. Peng c, Leon Mishnaevsky Jr. b,
a

Tianjin Key Laboratory of Refrigeration Technology, Tianjin University of Commerce, Tianjin 300134, China Materials Research Division, Ris National Laboratory for Sustainable Energy, Technical University of Denmark, DK-4000 Roskilde, Denmark c State Key Laboratory of Coal Resources and Safe Mining, China University of Mining and Technology (Beijing), Beijing 100083, China
b

a r t i c l e

i n f o

a b s t r a c t
A computational study of the effect of structures of nanocomposites on their elastic properties is presented. The special program code for the automatic generation of 3D multiparticle unit cells with/without overlapping, effective interface layers around particles is developed for nanocomposite modeling. The generalized effective interface model, with two layers of different stiffnesses and the option of overlapping layers is developed here. The effects of the effective interface properties, particle sizes, particle shapes (spherical, cylindrical, ellipsoidal and disc-shaped) and volume fraction of nanoreinforcement on the mechanical properties of nanocomposites are studied in numerical experiments. The higher degree of particle clustering leads to lower Youngs modules of the nanocomposites. The shape of nanoparticles has a strong effect on the elastic properties of the nanocomposites. The most effective reinforcement is cylindrical one, followed by ellipsoids, discs, and last, spheres. Ideally random oriented and correlated microstructures lead to the same average Young moduli, yet, the standard deviation of Young modulus for correlated microstructure is nearly 4 times of that for fully random orientation case. 2011 Elsevier Ltd. All rights reserved.

Article history: Received 20 September 2010 Received in revised form 18 February 2011 Accepted 6 March 2011 Available online 10 March 2011 Keywords: A. Nanocomposites B. Mechanical properties C. Modeling C. Finite element analysis (FEA) C. Elastic properties

1. Introduction The perspective of development of multiscale composites with improved properties, combining the advantages of polymers, ber reinforcement or/and nano-reinforced materials present an important step toward the realization of extremely strong, extremely light and extremely tough materials for structural application. Nanostructured polymers, formed by addition of small amount of nanoparticles (e.g. silicates and clay particles with high aspect ratios) have much better mechanical properties than the common polymers, and can be used eventually as matrix in the ber reinforced composites. In the past few years, a lot of research activities were initiated in the area of modeling of mechanical properties of polymer composites with nanoscale reinforcement, in particular, the effect of structures of nanocomposites on their properties. The important challenges for modeling nanocomposites were to simulate the mechanisms responsible for the strong effect of small amount of nanoreinforcement on the extraordinary properties of nanocom Corresponding authors. Address: Tianjin Key Laboratory of Refrigeration Technology, Tianjin University of Commerce, Tianjin 300134, China. Tel.: +86 22 2668 6251; fax: +86 22 2668 6268 (H.W. Wang), tel.: +45 75729 5729; fax: +45 4677 5758 (Leon Mishnaevsky). E-mail addresses: wanghw@tjcu.edu.cn (H.W. Wang), lemi@risoe.dtu.dk (L. Mishnaevsky).
0266-3538/$ - see front matter 2011 Elsevier Ltd. All rights reserved. doi:10.1016/j.compscitech.2011.03.003

posites, and to generalize the micromechanical methods of modeling common microscale reinforced composites to the case of nanoscale reinforcement. Table 1 shows a review of some research works in the area of micromechanical modeling of nanocomposites. It can be seen in the table many computational models of nanocomposites include the interfacial region as separate phase, sometimes even clusters/ sheets/intercalated regions of nanoparticles as separate phases and seek to take into account the high aspect ratio of the nanoparticles. In this paper, we seek to carry out direct micromechanical analysis of the effect of structures of nanocomposites on their elastic properties. 3D micromechanical FE model of nanocomposites is developed and used to predict the elastic properties of the materials and the effect of the nanoreinforcement on the properties. The results of the investigation are expected to provide some design parameters for the microstructural optimization of the nanocomposites.

2. Generalized effective interface model and automatic 3D FE model generation In order to simulate the mechanical behavior of nanocomposites, several peculiar effects should be taken into account, which are not available in common microscale particles reinforced composites. Among them, one should mention the much stronger