Paper Citing NAMD - Abstract
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
Computational framework for modeling of multi-scale processes
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 3:453-458, JUN 2006
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 C(2)H(4)/H(2) 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.
