Computational Framework for Modeling of Multi-Scale Processes

Authors: Vasenkov, Alex V.; Fedoseyev, Alex I.; Kolobov, Vladimir I.; Choi, Hyuk Soon; Hong, Ki-Ha; Kim, Kwanghee; Kim, Jongseob; Lee, Hyo Sug; Shin, Jai Kwang

Source: Journal of Computational and Theoretical Nanoscience, Volume 3, Number 3, June 2006 , pp. 453-458(6)

Publisher: American Scientific Publishers

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Abstract:

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.

Keywords: ATOMISTIC TO REACTOR SCALE MODELING; MONTE CARLO; MOLECULAR DYNAMICS; EQUATION-FREE MULTI-SCALE ALGORITHMS; PLASMA-ASSISTED SYNTHESIS; CARBON NANOTUBES

Document Type: Short communication

DOI: 10.1166/jctn.2006.005

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