Molecular dynamics simulation of water in single wall carbon nanotube

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 to investigate the deviation of water properties inside the SWCNT from 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 were calculated inside the SWCNT. 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.

molecular dynamics simulation, Gromacs software, Einstein equation, diffusion coefficient.