Effect of Carboxylation on Carbon Nanotube Aqueous Dispersibility: A Predictive Coarse-Grained Molecular Dynamics Approach

被引：2

作者：

Chiu, Chi-cheng ^{[1
]}

DeVane, Russell H. ^{[2
]}

Klein, Michael L. ^{[3
]}

Shinoda, Wataru ^{[4
]}

Moore, Preston B. ^{[5
]}

Nielsen, Steven O. ^{[1
]}

机构：

[1] Univ Texas Dallas, Dept Chem, Richardson, TX 75080 USA

[2] Procter & Gamble Co, Corp R&D, Modeling & Simulat, Cincinnati, OH 45069 USA

[3] Temple Univ, Dept Chem, Inst Computat Mol Sci, Philadelphia, PA 19104 USA

[4] Natl Inst Adv Ind Sci & Technol, Ikeda, Osaka 5638577, Japan

[5] Univ Sci Philadelphia, Dept Chem & Biochem, Philadelphia, PA 19104 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2012年 / 116卷 / 43期

关键词：

FREE-ENERGY; CYLINDRICAL POLYELECTROLYTES; COMPUTER-SIMULATION; FORCE-FIELD; WATER; TRANSLOCATION; NANOPARTICLES; SPECTROSCOPY; PARTICLES; EQUALITY;

D O I：

10.1021/jp307545m

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：

Functionalized single-walled carbon nanotubes (SWNTs) are widely applied in biomedical science. To understand the interaction between SWNTs and biological systems, various studies have attempted to use coarsegrained molecular dynamics (CGMD). However, there is limited validation of the existing CG models of SWNTs. Here, we present CG models for both pristine and carboxylated SVVNTs which are validated against experimental dispersion data. In addition, we present the first ever DLVO analysis of the colloidal stability of parallel SWNTs and establish that the solvent-induced repulsion between fullerenes, which is not considered in DLVO theory, is crucial to obtain a correct physical picture of SWNT dispersibility. The results presented here provide physical insight into the colloidal stability of SWNTs and can be applied to large-scale MD studies of biological systems.

引用

页码：23102 / 23106

页数：5

共 46 条

[11] Coarse-Grained Potential Models for Phenyl-Based Molecules: I. Parametrization Using Experimental Data [J].

DeVane, Russell ;

Klein, Michael L. ;

Chiu, Chi-cheng ;

Nielsen, Steven O. ;

Shinoda, Wataru ;

Moore, Preston B. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (19) :6386-6393

[12] Transferable Coarse Grain Nonbonded Interaction Model for Amino Acids [J].

DeVane, Russell ;

Shinoda, Wataru ;

Moore, Preston B. ;

Klein, Michael L. .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (08) :2115-2124

[13] Time-dependent study of the exfoliation process of carbon nanotubes in aqueous dispersions by using UV-visible spectroscopy [J].

Grossiord, N ;

Regev, O ;

Loos, J ;

Meuldijk, J ;

Koning, CE .

ANALYTICAL CHEMISTRY, 2005, 77 (16) :5135-5139

[14] Higher Dispersion Efficacy of Functionalized Carbon Nanotubes in Chemical and Biological Environments [J].

Heister, Elena ;

Lamprecht, Constanze ;

Neves, Vera ;

Tilmaciu, Carmen ;

Datas, Lucien ;

Flahaut, Emmanuel ;

Soula, Brigitte ;

Hinterdorfer, Peter ;

Coley, Helen M. ;

Silva, S. Ravi P. ;

McFadden, Johnjoe .

ACS NANO, 2010, 4 (05) :2615-2626

[15] CANONICAL DYNAMICS - EQUILIBRIUM PHASE-SPACE DISTRIBUTIONS [J].

HOOVER, WG .

PHYSICAL REVIEW A, 1985, 31 (03) :1695-1697

[16] Nitric acid purification of single-walled carbon nanotubes [J].

Hu, H ;

Zhao, B ;

Itkis, ME ;

Haddon, RC .

JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (50) :13838-13842

[17] Nonequilibrium equality for free energy differences [J].

Jarzynski, C .

PHYSICAL REVIEW LETTERS, 1997, 78 (14) :2690-2693

[18] Large-scale molecular dynamics simulations of self-assembling systems [J].

Klein, Michael L. ;

Shinoda, Wataru .

SCIENCE, 2008, 321 (5890) :798-800

[19] A molecular-dynamics simulation study of solvent-induced repulsion between C60 fullerenes in water -: art. no. 204504 [J].

Li, LW ;

Bedrov, D ;

Smith, GD .

JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (20)

[20] Water-induced interactions between carbon nanoparticles [J].

Li, LW ;

Bedrov, D ;

Smith, GD .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (21) :10509-10513

← 1 2 3 4 5 →