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General Information
    • ISSN: 1793-8198
    • Frequency: Quarterly
    • DOI: 10.18178/IJMMM
    • Editor-in-Chief: Prof. K. M. Gupta, Prof. Ian McAndrew
    • Executive Editor: Ms. Cherry L. Chen
    • Abstracting/Indexing: EI (INSPEC, IET), Chemical Abstracts Services (CAS),  ProQuest, Crossref, Ulrich's Periodicals Directory,  etc.
    • E-mail ijmmm@ejournal.net
Editor-in-chief
Prof. Ian McAndrew
Embry Riddle Aeronautical University, UK.
It is my honor to be the editor-in-chief of IJMMM. I will do my best to help develop this journal better.

IJMMM 2013 Vol.1(3): 306-308 ISSN: 1793-8198
DOI: 10.7763/IJMMM.2013.V1.66

Molecular Simulation of Fundamental Processes in Nanoparticle - Polymer - Nanoparticle Systems Under Tensile Load

Dirk Zahn
Abstract—We demonstrate molecular modeling of polymer (polyacrylate) association to ZnO nanoparticles by means of a recently developed molecule-by-molecule association approach. Upon multiple acrylate association steps, potential sites for connecting ZnO particles are elaborated and explored under tensile loading from molecular dynamics simulation. This offers molecular level insights into processes that account for elastic and plastic deformation, creep and self-healing in ZnO-polymer composite materials.

Index Terms—Nanocomposites, mechanical properties, molecular mechanisms.

Dirk Zahn is with the Computer Chemistry Centrum, Naegelsbachstr.25, 91052 Erlangen, Germany (e-mail: dirk.zahn@chemie.uni-erlangen.de).

[PDF]

Cite:Dirk Zahn, "Molecular Simulation of Fundamental Processes in Nanoparticle - Polymer - Nanoparticle Systems Under Tensile Load," International Journal of Materials, Mechanics and Manufacturing vol. 1, no. 3, pp. 306-308, 2013.

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