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The Study On The Abnormal Diffusion Of Water Molecules In Carbon Nanotubes

Posted on:2016-03-02Degree:MasterType:Thesis
Country:ChinaCandidate:H L LiFull Text:PDF
GTID:2181330467492225Subject:Condensed matter physics
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Carbon Nanotubes have some unique property structures which make themhave peculiar mechanics, electrical and magnetism nature and can be applied inmany areas such as seawater purification, Nano-electronic devices, storage, filedemission, pad display, conduct electricity and electromagnetic shielding.Recently, the researches to the Carbon Nanotubes have been deeply made by theScientists. Molecular dynamics simulations have been performed to study thestructures and diffusion behavior of the water molecules confined inSingle-walled carbon nanotubes of (6,6)、(7,7)、(8,8)types.The main content is as follows:(1)This paper creates a diffusion model which describes water moleculesbased on the molecular clusters by diffusion theory.(2)At a temperature of300K, The results show that water molecules form asingle chain in (6,6), twined double chains in (7,7), and quadrangular stacks in(8,8).(3)To simulate the diffusion of clusters which made of32water moleculesin(8,8)by molecular dynamics simulations, we obtain the diffusion coefficients is4.1×10-7m2/s, and obtain the diffusion coefficients of bulk water is2.7×10-9m2/s. The comparison between the two diffusion coefficients for water innanotubes and in bulk has been also made which show that diffusivity of waterin carbon nanotubes is two orders of magnitude higher than that in bulk.
Keywords/Search Tags:molecular dynamics simulation, single-walled carbonnanotubes, diffusion coefficients, bulk water, ensemble
PDF Full Text Request
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