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Parrinello, M. and Rahman, A. (1981) Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method. Journal of Applied Physics, 52, 7182-7190.
https://doi.org/10.1063/1.328693

has been cited by the following article:

• TITLE: Computational and Experimental Analyses of Detachment Force at the Interface between Carbon Fibers and Epoxy Resin

  AUTHORS: Kazuki Mori, Nobuhiko Matsumoto, Sukeharu Nomoto, Kenji Tsuruta

  KEYWORDS: Carbon Fiber–Reinforced Composite, Ab initio Method, Molecular Dynamics Simulation, Microdroplet Test

  JOURNAL NAME: Open Journal of Composite Materials, Vol.7 No.4, July 27, 2017

  ABSTRACT: Herein, we used theoretical and experimental methods to investigate the shear fracture strengths of carbon fiber/epoxy resin interfaces. The shear strengths of carbon fiber and epoxy resin were measured using the microdroplet test, whereas interaction and binding energies were estimated usingAb initioand molecular dynamics methods. However, binding energies did not impact the shear strength volumes determined by microdroplet tests,i.e., bonds between functional groups of the carbon filer and the epoxy resin were difficult to break. On the other hand, the interaction energies calculated for epoxy monomers were in good agreement with experimental data. Moreover, we determined the relationship between the simulated interaction energy and the shear fracture strength volume obtained using the microdroplet test.