콘텐츠 본문
논문 해외 국제전문학술지(SCI급) Computational framework for modeling of multi-scale processes
- 학술지 구분 국제전문학술지(SCI급)
- 게재년월 2006-06
- 저자명 Vasenkov, AV,Shin, JK,Lee, HS,Kim, J,Kim, K,Hong, KH공동(참여),Choi, HS,Kolobov, VI,Fedoseyev, AI
- 학술지명 JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
- 발행처명 ASP
- 발행국가 해외
- 논문언어 외국어
- 전체저자수 9
논문 초록 (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.
