molecular dynamics simulation of water in single wallcarbon nanotube

نویسندگان

m. shariaty-niassar

چکیده

the overall aim of this study is to calculate some water properties in the single wall carbon naotubes (swcnt) and compare them to the bulk water properties to investigate the deviation of water properties inside the swcnt from those in the bulk. here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (md) simulation. radial and axial density; hydrogen bond numbering; hydrogen bond distribution and diffusivity of water molecules inside the swcnt were calculated. results have good agreements with other researcher results. these calculations show that molecular dynamics simulation would be a reasonable method to analyze the properties of the new nanoscale systems.

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عنوان ژورنال:
international journal of nanoscience and nanotechnology

ناشر: iranian nano society

ISSN 1735-7004

دوره 5

شماره 1 2009

میزبانی شده توسط پلتفرم ابری doprax.com

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