Atomistic modeling of solubilization of carbon nanotubes by non-covalent functionalization with poly (p-phenylenevinylene-co-2,5-dioctoxy-m-phenylenevinylene)

被引：53

作者：

Grujicic, M

Cao, G

Roy, WN

机构：

[1] Clemson Univ, Dept Mech Engn, Program Mat Sci & Engn, Clemson, SC 29634 USA

[2] USA, Res Lab, Proc & Properties Branch, Aberdeen Proving Ground, MD 21005 USA

来源：

APPLIED SURFACE SCIENCE | 2004年 / 227卷 / 1-4期

关键词：

carbon nanotubes; molecular dynamics simulations; functionalization;

D O I：

10.1016/j.apsusc.2003.12.018

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：

Molecular dynamics simulations are carried out to analyze the process of solubilization of the armchair, metallic (10,10) single-walled carbon nanotubes (SWCNTs) functionalized with poly(p-phenylenevinylene-co-2,5-dioctoxy-m-phenylenevinylene) (PmPV-DOctOPV) polymer in toluene. Inter- and intra-molecular atomic interactions in the SWCNT + PmPV-DOctOPV + toluene system are represented using condensed-phased optimized molecular potential for atomistic simulation studies (COMPASS), the first ab initio forcefield that enables an accurate and simultaneous prediction of various gas-phase and condensed-phase properties of organic and inorganic materials. The results obtained shows that due a strong bonding between the SWCNTs and the PmPV-DOctOPV, a homogeneous toluene suspension of the SWCNTs functionalized with PmPV-DOctOPV, obtained via processes such as the sonication, is stable and can be used for separation of the SWCNT bundles into individual nanotubes. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：349 / 363

页数：15

共 24 条

[1]

BLAU W, 1999, CHEM ENG NEWS, V6, P37

[2]

Coleman JN, 2000, ADV MATER, V12, P213, DOI 10.1002/(SICI)1521-4095(200002)12:3<213::AID-ADMA213>3.0.CO

[3]

2-D

[4] Extreme oxygen sensitivity of electronic properties of carbon nanotubes [J].

Collins, PG ;

Bradley, K ;

Ishigami, M ;

Zettl, A .

SCIENCE, 2000, 287 (5459) :1801-1804

[5] Evolution and evaluation of the polymer nanotube composite [J].

Curran, S ;

Davey, AP ;

Coleman, J ;

Dalton, A ;

McCarthy, B ;

Maier, S ;

Drury, A ;

Gray, D ;

Brennan, M ;

Ryder, K ;

de la Chapelle, ML ;

Journet, C ;

Bernier, P ;

Byrne, HJ ;

Carroll, D ;

Ajayan, PM ;

Lefrant, S ;

Blau, W .

SYNTHETIC METALS, 1999, 103 (1-3) :2559-2562

[6]

Curran SA, 1998, ADV MATER, V10, P1091, DOI 10.1002/(SICI)1521-4095(199810)10:14<1091::AID-ADMA1091>3.0.CO

[7]

2-L

[8] Selective interaction of a semiconjugated organic polymer with single-wall nanotubes [J].

Dalton, AB ;

Stephan, C ;

Coleman, JN ;

McCarthy, B ;

Ajayan, PM ;

Lefrant, S ;

Bernier, P ;

Blau, WJ ;

Byrne, HJ .

JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (43) :10012-10016

[9] A functional conjugated polymer to process, purify and selectively interact with single wall carbon nanotubes [J].

Dalton, AB ;

Blau, WJ ;

Chambers, G ;

Coleman, JN ;

Henderson, K ;

Lefrant, S ;

McCarthy, B ;

Stephan, C ;

Byrne, HJ .

SYNTHETIC METALS, 2001, 121 (1-3) :1217-1218

[10] Storage of hydrogen in single-walled carbon nanotubes [J].

Dillon, AC ;

Jones, KM ;

Bekkedahl, TA ;

Kiang, CH ;

Bethune, DS ;

Heben, MJ .

NATURE, 1997, 386 (6623) :377-379

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