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Simulation of Water Molecules Inside Gold Nanotubes of Various Sizes and Temperatures

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Abstract:

This study investigates the behavior of water molecules inside Au nanotubes by molecular dynamics. Different sizes of Au nanotubes under three temperatures for three levels of density of Au nanotube have been studied. The structure of each thermodynamic state is analyzed through the characterization of the hydrogen-bond network. An observation of the water molecule distribution reveals that the adsorption of water molecules creates shell-like formation of water near the Au nanotube wall, and such formations are found to be more pronounced within an Au nanotube. Au atoms of different sizes have an affinity for water molecules at different temperatures.

Keywords: AU NANOTUBE; MOLECULAR DYNAMICS SIMULATION; WATER MOLECULES

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2009.C045

Publication date: February 1, 2009

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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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