Effect of carboxylation on carbon nanotube aqueous dispersibility: A predictive coarse-grained molecular dynamics approach

Chi-cheng Chiu, Russell H. Devane, Michael L. Klein, Wataru Shinoda, Preston B. Moore, Steven O. Nielsen

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

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 coarse-grained 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 SWNTs 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.

Original languageEnglish
Pages (from-to)23102-23106
Number of pages5
JournalJournal of Physical Chemistry C
Volume116
Issue number43
DOIs
Publication statusPublished - 2012 Nov 1

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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