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Computational Framework for Modeling of Multi-Scale Processes

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Multi-Scale Computational Framework (MSCF) integrating a Computational Fluid Dynamics software for reactor-scale processes, a Kinetic Monte Carlo solver for the growth of molecular structures, and a Molecular Dynamic simulator for the self-assembly of atoms into molecular structures is presented. The integration was achieved using equation-free Gap-tooth and Coarse Timestepper algorithms. The MSCF was demonstrated for a plasma-assisted synthesis of vertically aligned carbon nanotubes (CNTs) in an inductively coupled C2H4/H2 plasma system. Paths for delivering a supply of carbon onto catalyst/CNT interface, formation of single-wall and multi-wall CNTs, and time-dependences for probabilities of carbon incorporation into CNTs are discussed.
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Keywords: ATOMISTIC TO REACTOR SCALE MODELING; CARBON NANOTUBES; EQUATION-FREE MULTI-SCALE ALGORITHMS; MOLECULAR DYNAMICS; MONTE CARLO; PLASMA-ASSISTED SYNTHESIS

Document Type: Short Communication

Publication date: 2006-06-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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