Cited Article: Ghosh, S. Carbon nanotube flow sensors
Alert Expires: 09 NOV 2010
Number of Citing Articles: 1 new records this week (1 in this e-mail)
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Title:
Carbon dioxide sequestration by carbon nanotubes: Application of graph theoretical approach
Authors:
Rende, D; Baysal, N; Ozisik, R
Author Full Names:
Rende, Deniz; Baysal, Nihat; Ozisik, Rahmi
Source:
COMPUTATIONAL MATERIALS SCIENCE 48 (2): 402-408 APR 2010
Language:
English
Document Type:
Article
Author Keywords:
Molecular dynamics; CO2 sequestration; Carbon nanotubes; Graph theory; Interaction networks
KeyWords Plus:
FORCE-FIELD; COMPUTER-SIMULATION; BIOLOGICAL NETWORKS; METABOLIC NETWORKS; ADSORPTION; EVOLUTION; DYNAMICS; CO2; ORGANIZATION; ENVIRONMENT
Abstract:
A graph theoretical approach is applied to analyze the dynamic evolution of retention of carbon dioxide (CO2) molecules in single-walled carbon nanotubes (SWNTs). The trajectories of the molecules were obtained from the Molecular Dynamics (MD) simulations performed at constant temperature, T = 300 K, with a duration of 10 ns. The simulation box contains four single-walled carbon nanotubes and 408 CO2 molecules with a bulk number density of 0.042 nm(-3). Non-bonding interaction distances between CO2 molecules during the simulation were calculated in 1 ns intervals and these values were used to construct 10 dynamic interaction networks, by taking a cut-off value of 0.9 nm for the van der Waals distance. Each of these interaction networks were then analyzed with the two global measures of graph theory: connectivity and clustering coefficient. Our results signified that an increase in the average clustering coefficient in corresponding networks is a reliable indicator for CO2 se!
questration in single-walled carbon nanotubes. In addition, the distance distribution for each of the interaction networks revealed that the CO2 molecules retained in carbon nanotubes have a tendency to localize around a distance of 0.48 nm. Consequently, the network representation of CO2 molecules and their encapsulation in SWNTs is in agreement with the actual MD simulation. In summary, the study presented here uses graph theoretical approach to interpret the results received from MD simulations providing a powerful tool to analyze such simulations. (C) 2010 Elsevier B.V. All rights reserved.
Reprint Address:
Baysal, N, Yeditepe Univ, Dept Chem Engn, TR-34755 Istanbul, Turkey.
Research Institution addresses:
[Rende, Deniz; Baysal, Nihat] Yeditepe Univ, Dept Chem Engn, TR-34755 Istanbul, Turkey; [Rende, Deniz] Bogazici Univ, Dept Chem Engn, TR-34342 Istanbul, Turkey; [Ozisik, Rahmi] Rensselaer Polytech Inst, Dept Mat Sci & Engn, Troy, NY 12180 USA; [Ozisik, Rahmi] Rensselaer Polytech Inst, Rensselaer Nanotechnol Ctr, Troy, NY 12180 USA
E-mail Address:
nbaysal@yeditepe.edu.tr
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Cited Reference Count:
50
Times Cited:
1
Publisher:
ELSEVIER SCIENCE BV; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Subject Category:
Materials Science, Multidisciplinary
ISSN:
0927-0256
DOI:
10.1016/j.commatsci.2010.01.031
IDS Number:
595SV
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