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Modeling of the HiPco process for carbon nanotube production. II. Reactor-scale analysisThe high-pressure carbon monoxide (HiPco) process, developed at Rice University, has been reported to produce single-walled carbon nanotubes from gas-phase reactions of iron carbonyl in carbon monoxide at high pressures (10-100 atm). Computational modeling is used here to develop an understanding of the HiPco process. A detailed kinetic model of the HiPco process that includes of the precursor, decomposition metal cluster formation and growth, and carbon nanotube growth was developed in the previous article (Part I). Decomposition of precursor molecules is necessary to initiate metal cluster formation. The metal clusters serve as catalysts for carbon nanotube growth. The diameter of metal clusters and number of atoms in these clusters are some of the essential information for predicting carbon nanotube formation and growth, which is then modeled by the Boudouard reaction with metal catalysts. Based on the detailed model simulations, a reduced kinetic model was also developed in Part I for use in reactor-scale flowfield calculations. Here this reduced kinetic model is integrated with a two-dimensional axisymmetric reactor flow model to predict reactor performance. Carbon nanotube growth is examined with respect to several process variables (peripheral jet temperature, reactor pressure, and Fe(CO)5 concentration) with the use of the axisymmetric model, and the computed results are compared with existing experimental data. The model yields most of the qualitative trends observed in the experiments and helps to understanding the fundamental processes in HiPco carbon nanotube production.
Document ID
20040087563
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Gokcen, Tahir
(NASA Ames Research Center Moffett Field CA United States)
Dateo, Christopher E.
Meyyappan, M.
Date Acquired
August 21, 2013
Publication Date
October 1, 2002
Publication Information
Publication: Journal of nanoscience and nanotechnology
Volume: 2
Issue: 5
ISSN: 1533-4880
Subject Category
Life Sciences (General)
Distribution Limits
Public
Copyright
Other
Keywords
Validation Studies
Evaluation Studies

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