Molecular dynamics simulation of SWCNT-polymer nanocomposite and its constituents

被引：76

作者：

Al-Ostaz, Ahmed

Pal, Ghanshyam

Mantena, P. Raju

Cheng, Alex

机构：

[1] Univ Mississippi, Dept Civil Engn, University, MS 38677 USA

[2] Univ Mississippi, Composite Struct & Nano Engn Res Grp, University, MS 38677 USA

来源：

JOURNAL OF MATERIALS SCIENCE | 2008年 / 43卷 / 01期

基金：

美国国家航空航天局;

关键词：

D O I：

10.1007/s10853-007-2132-6

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Elastic and engineering properties of nanoparticle enhanced composites and their constituents (matrix, reinforcement and interface) are calculated. The nanocomposites considered in this study consist of a single-wall carbon nanotube (SWCNT) embedded in polyethylene matrix. Molecular dynamics simulations are used to estimate the elastic properties of SWCNT, interfacial bonding, polyethylene matrix and composites with aligned and randomly distributed SWCNTs. The elastic properties of bundles with 7, 9, and 19 SWCNTs are also compared using a similar approach. In all simulations, the average density of SWCNT-polymer nanocomposite was maintained in the vicinity of CNTs, to match the experimentally observed density of a similar nanocomposite. Results are found to be in good agreement with experimentally obtained values by other researchers. The interface is an important constituent of CNT-polymer composites, which has been modeled in the present research with reasonable success.

引用

页码：164 / 173

页数：10

共 28 条

[1]

*ACC INC, 2005, MS MOD 4 0 ONL HELP

[2] Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule [J].

Arroyo, M ;

Belytschko, T .

PHYSICAL REVIEW B, 2004, 69 (11)

[3] Nonlinear mechanical response and rippling of thick multiwalled carbon nanotubes [J].

Arroyo, M ;

Belytschko, T .

PHYSICAL REVIEW LETTERS, 2003, 91 (21) :1-215505

[4]

Belytschko T, 2002, PHYS REV B, V65, DOI 10.1103/PhysRevB.65.235430

[5] EMPIRICAL POTENTIAL FOR HYDROCARBONS FOR USE IN SIMULATING THE CHEMICAL VAPOR-DEPOSITION OF DIAMOND FILMS [J].

BRENNER, DW .

PHYSICAL REVIEW B, 1990, 42 (15) :9458-9471

[6]

Christensen R, 1991, MECH COMPOSITE MAT, P74

[7] Processing and properties of carbon nanotubes reinforced aluminum composites [J].

Deng, C. F. ;

Wang, D. Z. ;

Zhang, X. X. ;

Li, A. B. .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2007, 444 (1-2) :138-145

[8] Flammability properties of polymer - Layered-silicate nanocomposites. Polypropylene and polystyrene nanocomposites [J].

Gilman, JW ;

Jackson, CL ;

Morgan, AB ;

Harris, R ;

Manias, E ;

Giannelis, EP ;

Wuthenow, M ;

Hilton, D ;

Phillips, SH .

CHEMISTRY OF MATERIALS, 2000, 12 (07) :1866-1873

[9]

GOU J, 2003, IMECE 03, P1

[10] Defect nucleation in carbon nanotubes under tension and torsion: Stone-Wales transformation [J].

Jiang, H ;

Feng, XQ ;

Huang, Y ;

Hwang, KC ;

Wu, PD .

COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 2004, 193 (30-32) :3419-3429

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