NDLI: Top-down vs. bottom-up coarse-graining of graphene and CNTs for nanodevice simulation

Content Provider	IEEE Xplore Digital Library
Author	Kauzlaric, D. Liba, O. Hanein, Y. Español, P. Greiner, A. Succi, S. Korvink, J.G.
Copyright Year	2012
Description	Author affiliation: Freiburg Institute for Advanced Studies (FRIAS), University of Freiburg, Albertstr. 19, 79104, GERMANY (Kauzlaric, D.; Succi, S.; Korvink, J.G.) \|\| Department of Physical Electronics, Tel-Aviv University, P.O.B. 39040, Ramat Aviv, 69978, ISRAEL (Liba, O.; Hanein, Y.) \|\| Departamento Física Fundamental, Universidad Nacional de Educación a Distancia, Aptdo. 60141 E-28080, Madrid, SPAIN (Español, P.) \|\| Department of Microsystems Engineering, University of Freiburg, Georges-Köhler-Allee 103, 79110, GERMANY (Greiner, A.)
Abstract	We present and compare two approaches for the coarse-graining (CG) of models for graphene and carbon nanotubes (CNTs). Such models are required to enable mechanical device simulation on mesoscopic time and length scales hardly reachable by the molecular dynamics method. The first is a heuristic top-down approach while the second performs a rigorous bottom-up CG based upon an atomistic description. Both models belong to the family of dissipative particle dynamics. The top-down model already allows to analyze CNT self assembly and the temperature dependent resonance behavior of resonators. Correct relaxation time-scales required, e.g., for the Q-factor of resonator-devices are hard to adjust in this model. Therefore, a statistical projection-operator based bottom-up approach was investigated. This model allows to reproduce the correct time scales of autocorrelation functions on a CG-level. For correct cross-correlations and hence the correct decay of eigenmodes, further improvements are necessary.
Starting Page	298
Ending Page	303
File Size	1173334
Page Count	6
File Format	PDF
ISBN	9781467311229
e-ISBN	9781467311243
DOI	10.1109/NEMS.2012.6196779
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2012-03-05
Publisher Place	Japan
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Computational modeling Lead Nanoelectromechanical systems coarse-graining carbon nanotubes graphene
Content Type	Text
Resource Type	Article

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