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Molecular Dynamics Simulation Study of Ionic Hydration in Negatively Charged Single-Walled Carbon Nanotubes

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Molecular dynamics simulation is applied to study the surface charge effects on the hydration of Na+ and K+ confined in pristine and negatively charged carbon nanotubes (CNTs). The CNTs are modified through negative charges. The structural characteristics of the coordination shells of Na+ and K+ including the ion–oxygen radial distribution functions (RDFs), the coordination numbers and the orientation distributions of the water molecules are studied. The simulation results show that the orientation distributions of the water molecules in the first coordination shell of K+ are more sensitive to the wall charge than those of Na+. The electric field effects produced by the wall charge dominate in the CNTs with large diameter. On contrary, in the narrow CNTs, the confinement effects dominate.


Document Type: Research Article


Publication date: 2010-11-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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