<p>Single-walled carbon nanotubes (SWCNTs) have garnered a noteworthy role in recent years due to their exceptional strength and flexibility and their wide-range applicability. Alongside promising applications of SWCNTs, concerns regarding the potential tunable structure of nanotubes tagged water diffusion in SWCNTs have emerged. In this present work, we explore the effects of SWCNT nanostructure over water diffusion and the influence of system temperatures and flow rates on bond dynamics. For molecular mechanics, we have performed molecular dynamics (MD) simulations and found that water diffusion increases linearly with an increase in temperature, but a very slow increment is observed at varying flow rates. Using the radial distribution function (RDF), we have revealed that the SWCNTs lead to an improvement of clustered structures and enhanced water diffusion for varying flow rates. The obtained diffusion coefficients have been found to be in good agreement with previously reported MD simulation data, validating the accuracy of the current computational approach. These insights contribute to a deeper understanding of water behavior and are important for applications in nanofluidics and biomedical applications.</p> Graphical Abstract <p></p>