Multiscale modeling with carbon nanotubes

被引:35
|
作者
Maiti, Amitesh [1 ]
机构
[1] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA
关键词
DFT (density functional theory); molecular modeling; NEGF (nonequilibrium green's function); mesoscale modeling; nanotubes; sensors; nanocomposites; NEMS (nanoclectromechanical sensors);
D O I
10.1016/j.mejo.2006.06.003
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
Technologically important nanomaterials come in all shapes and sizes. They can range from small molecules to complex composites and mixtures. Depending upon the spatial dimensions of the system and properties under investigation computer modeling of such materials can range from equilibrium and non-equilibrium quantum mechanics.. to force-field-based molecular mechanics and kinetic Monte Carlo, mesoscale simulation of evolving morphology, and finite-element computation of physical properties. This brief review illustrates some of the above modeling techniques through a number of recent applications with carbon nanotubes: nano electromechanical sensors (NEMS), chemical sensors, metal-nanotube contacts, and polymer-nanotube composites. (C) 2006 Elsevier Ltd. All rights reserved.
引用
收藏
页码:208 / 221
页数:14
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