Molecular Dynamics Simulation of Water in Single WallCarbon Nanotube

Document Type: Research Paper


Association Professor of Chemical Engineering, School of Engineering, University of Tehran, I.R. Iran


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.