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Computational Materials Chemistry at the Nanoscale

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Abstract

In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular dynamics (MD) simulations on nanoscale assemblies of such materials as carbon nanotubes, diamond surfaces, metal alloy nanowires, and ceramics. We also include here the results of nonequilibrium MD simulations on the nanorheology of a monolayer of wear inhibitor self-assembled on two metal oxide surfaces, separated by hexadecane lubricant, and subjected to steady state shear.

We also present recent developments in force fields (FF) required to describe bond breaking and phase transformations in such systems. We apply these to study of plasticity in metal alloy nanowires where we find that depending on the strain rate, the wire may deform plastically (forming twins), neck and fracture, or transition to the amorphous phase.

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  1. Materials and Process Simulation Center, California Institute of Technology, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering, Pasadena, CA, 91125, USA

    Tahir Çağın, Jianwei Che, Yue Qi, Yanhua Zhou, Ersan Demiralp, Guanghua Gao & William A. Goddard

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  1. Tahir Çağın
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Çağın, T., Che, J., Qi, Y. et al. Computational Materials Chemistry at the Nanoscale. Journal of Nanoparticle Research 1, 51–69 (1999). https://doi.org/10.1023/A:1010009630519

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