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Mechanical property evaluation of buckypaper/epoxy composites using molecular dynamics simulations fully implemented on graphical processing units

N. Nouri, S. Ziaei-Rad

Journal of Computational and Theoretical Nanoscience, Vol. 9, No. 12,  pp. 2144-2154 (2012)





Using molecular dynamic (MD) simulation, the mechanical properties of a buckypaper/epoxy composite were calculated. In order to simulate a large model within a large enough timescale, a general MD code fully implemented on graphical processing units (GPUs) was developed. The code, which enables the simulation of large systems with about five hundreds speed up in simulation time relative to a single CPU core, is capable of running on CUDA enabled GPUs. In this study the buckypaper/epoxy composite consists of single wall carbon nanotubes (CNTs), epoxy resin (EPON-862) and the curing agent diethyltoluenediamine (DETDA). To verify the results obtained from the code, first, several examples were designed and simulated and their results were compared with available data in the literature. The case studies are including interaction between CNTs and epoxy resin, CNTs and curing agent DETDA, and resin epoxy with curing agent. Next, the mechanical properties of buckypaper/epoxy composite, namely elastic modulus and Poisson’s ratio, were studied through the simulation of a set of tension tests. For the first time directional properties of this material is calculated. Next, buckypaper/epoxy composite was fabricated and its behavior was studied experimentally. A comparison with test and previously published data is also included. The results prove that the proposed procedure is suitable for investigating the mechanical properties of the buckypaper/epoxy composites. Also, the results show a negative Poisson ratio and high modulus of elasticity for the buckypaper/epoxy composites which proves the application of such material in producing artificial muscles, and advanced composites in aviation industries, respectively.


Buckypaper/epoxy composites, Molecular dynamics, Graphical Processing Units (GPU); Carbon Nanotubes (CNTs); Epoxy resin

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