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Molecules 2016, 21(4), 500; doi:10.3390/molecules21040500

Effect of Sodium Dodecyl Sulfate Adsorption on the Behavior of Water inside Single Walled Carbon Nanotubes with Dissipative Particle Dynamics Simulation

School of Chemical, Biological, and Materials Engineering, University of Oklahoma, Norman, OK 73019-1004, USA
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Academic Editor: Francisco Torrens
Received: 21 February 2016 / Revised: 8 April 2016 / Accepted: 12 April 2016 / Published: 15 April 2016
(This article belongs to the Section Molecular Diversity)
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Abstract

Dissipative particle dynamics (DPD) simulations were utilized to investigate the ability of sodium dodecyl sulfate (SDS) to adsorb inside a single-walled, arm-chair carbon nanotube (SWCNT), as well as the effect of surfactant on the properties of water inside the SWCNT. The diameter of the SWCNT varied from 1 to 5 nm. The radial and axial density profiles of water inside the SWCNTs were computed and compared with published molecular dynamics results. The average residence time and diffusivity were also calculated to show the size effect on mobility of water inside the SWCNT. It was found that nanotubes with diameter smaller than 3 nm do not allow SDS molecules to enter the SWCNT space. For larger SWCNT diameter, SDS adsorbed inside and outside the nanotube. When SDS was adsorbed in the hollow part of the SWCNT, the behavior of water inside the nanotube was found to be significantly changed. Both radial and axial density profiles of water inside the SWCNT fluctuated strongly and were different from those in bulk phase. In addition, SDS molecules increased the retention of water beads inside SWCNT (d ≥ 3nm) while water diffusivity was decreased. View Full-Text
Keywords: carbon nanotubes; confined water; adsorption; CNT suspensions; SDS; dissipative particle dynamics; suspension stability carbon nanotubes; confined water; adsorption; CNT suspensions; SDS; dissipative particle dynamics; suspension stability
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Vo, M.D.; Papavassiliou, D.V. Effect of Sodium Dodecyl Sulfate Adsorption on the Behavior of Water inside Single Walled Carbon Nanotubes with Dissipative Particle Dynamics Simulation. Molecules 2016, 21, 500.

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