A dissipative particle dynamics model of carbon nanotubes

被引：42
作者：
Liba, Orly [1 ]
Kauzlaric, David [2 ]
Abrams, Zeev R. [1 ]
Hanein, Yael [1 ]
Greiner, Andreas [2 ]
Korvink, Jan G. [2 ]
机构：
[1] Tel Aviv Univ, Sch Elect Engn, Iby & Aladar Fleischman Fac Engn, Dept Phys Elect, IL-69978 Tel Aviv, Israel
[2] Univ Freiburg, Dept Microsyst Engn, Lab Microsyst Simulat, Freiburg, Germany
来源：
MOLECULAR SIMULATION | 2008年 / 34卷 / 08期
基金：
以色列科学基金会;
关键词：
carbon nanotubes; dissipative particle dynamics model; suspended tubes; vibrating tubes;
D O I：
10.1080/08927020802209909
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A mesoscale dissipative particle dynamics model of single wall carbon nanotubes (CNTs) is designed and demonstrated. The coarse-grained model is produced by grouping together carbon atoms and by bonding the new lumped particles through pair and triplet forces. The mechanical properties of the simulated tube are determined by the bonding forces, which are derived by virtual experiments. Through the introduction of van der Waals interactions, tube-tube interactions were studied. Owing to the reduced number of particles, this model allows the simulation of relatively large systems. The applicability of the presented scheme to model CNT based mechanical devices is discussed.
引用
收藏
页码：737 / 748
页数：12
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