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Open AccessArticle

Molecular Dynamics Study of an Amorphous Polyethylene/Silica Interface with Shear Tests

by Xiaoying Zhuang 1,2,3 and Shuai Zhou 1,*
1
Institute of Continuum Mechanics, Leibniz University Hannover, 30167 Hannover, Germany
2
Department of Geotechnical Engineering, Tongji University, Shanghai 200092, China
3
Institute of Structural Mechanics, Bauhaus Universitat-Weimar, D-99423 Weimar, Germany
*
Author to whom correspondence should be addressed.
Materials 2018, 11(6), 929; https://doi.org/10.3390/ma11060929
Received: 15 May 2018 / Revised: 27 May 2018 / Accepted: 29 May 2018 / Published: 31 May 2018
An amorphous polyethylene/silica (PE/S) interface exists in many materials. However, the research of the interfacial properties at microscale is lacking. Shear failure and adhesion properties of an amorphous PE/S interface are studied by molecular dynamics. The effects of PE chain length, the number of chains, and coupling agents on the shear behavior and interfacial adhesion are investigated. It is found that the modified silica (mS) surface induces an increase in the adhesion strength compared to unmodified S. The damage process and failure mode of the PE/S and PE/mS interface are analyzed at microscale. The contribution of bond length, bond angle, torsional potentials, and nonbonded energy is estimated as a function of the shear deformation to clarify the deformation mechanisms. The energy partitioning results indicate that the elastic, yield, and postyielding regions are mostly controlled by the nonbonded interactions. The dihedral motions of the chains also have an influence. Furthermore, the simulation results exhibit how the internal mechanism evolves with the shear deformation. View Full-Text
Keywords: polyethylene; damage process; composite; silane coupling agent; interface polyethylene; damage process; composite; silane coupling agent; interface
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MDPI and ACS Style

Zhuang, X.; Zhou, S. Molecular Dynamics Study of an Amorphous Polyethylene/Silica Interface with Shear Tests. Materials 2018, 11, 929.

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