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International Journal for Multiscale Computational Engineering
Factor de Impacto: 1.016 Factor de Impacto de 5 años: 1.194 SJR: 0.554 SNIP: 0.68 CiteScore™: 1.18

ISSN Imprimir: 1543-1649
ISSN En Línea: 1940-4352

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.v8.i2.20
pages 151-165

A Molecular Mechanics Study on the Effect of Surface Modification on the Interfacial Properties in Carbon Nanotube/Polystyrene Nanocomposites

Dong Qian
Department of Mechanical, Industrial and Nuclear Engineering University of Cincinnati, Cincinnati, OH 45221-0072
Peng He
Universal Energy System, Inc., 4401 Dayton-Xenia Dr., Dayton, OH 45432-1894, USA
Donglu Shi
Department of Chemical and Materials Engineering, University of Cincinnati, Cincinnati, OH 45221-0012, USA


We have developed a molecular mechanics approach to study surface modification and its effect on the mechanics of interfaces in nanocomposites. Investigation of this topic is motivated by the exceptional mechanical properties that have been demonstrated in a new generation of nanomaterials. The systems studied mainly include polystyrene polymers that are reinforced by carbon nanotubes subjected to different surface modifications. The interactions among the atoms in the system are governed by the empirical potentials in the form of force fields. To directly probe the interfacial mechanics, a nanotube pull-out test is simulated. The interfacial properties between the carbon nanotube and polystyrene matrix are evaluated from the numerical experiments under different surface modification conditions. The simulation results show that both the interfacial energy and interfacial shear stress can be improved significantly by introducing a functional group on the surface of the carbon nanotube. Interfacial strength up to 486 MPa can be achieved with the employed surface modification. The simulation also indicates the existence of an optimum functional ratio in terms of the energy barrier for interfacial sliding.


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