Effects of chirality on single‐file water permeability and diffusivity through single wall carbon nanotubes

Abstract

In this work, molecular dynamics (MD) simulations of single-file water permeation through carbon nanotube (CNT) membranes have been performed and for a better understanding of the relationship between water transport performance of these biomimetic membranes and chirality of CNTs, the key parameters such as osmotic and diffusive permeability constants and diffusion coefficients are investigated. For this purpose, CNTs with approximately same diameters and different chirality from armchair to zigzag are used to perform 40 nanosecond MD simulations of these membranes. The resulting permeability and diffusivity characteristics of single-file CNT membranes showed that water permeability constant and diffusion coefficient increase by changing in the chirality of CNTs from armchair to zigzag, with approximately similar size in diameter. Finally, the presented results provide useful insights into the design of CNT water transporters with best performance.