Effect of Size and Temperature on Water Dynamics inside Carbon Nano-Tubes Studied by Molecular Dynamics Simulation

Round 1

Reviewer 1 Report

This is a very good manuscript reporting a Molecular Dynamics (MD) simulation study of the distribution and diffusion of water in armchair carbon nanotubes of different diameters at different temperatures. The simulations were carefully carried out and the data analysis is very accurate and highly meaningful. The results are clearly presented and discussed, providing new insights about the water behavior in this confined environment. In conclusion I feel that this manuscript should be accepted for publication in the present form.

Reviewer 2 Report

The manuscript by A. Srivastavam J. Hassan and D. Homouz is devoted to the study of water dynamics inside carbon nanotubes as a model of water transport through nanochannels. This problem attracts great attention during last years and is of great importance to various practical applications pointed out by authors.

The authors use the molecular dynamics simulations to investigate behavoiur of water confined in carbon nanotubes of various diameter at different temperatures to investigate nature of water diffusion inside nanotubes as well as temperature influence on diffusion and structure of water.

The main findings of the manuscript are the formation of shell structure by water molecules inside carbon nanotubes that sufficiently influence the water diffusion inside nanochannel and the study of temperature influence on the enhancement of the water molecules diffusion inside nanochannels of the certain size.

The manuscript is well written and clear. All the conclusions are supported by the simulation results and proper analysis. The manuscript could be published as is without additional changes.