Modeling Water Dynamics inside of Carbon Nanotubes
Sean Moody
Department of Energy Science & Engineering, University of Tennessee
This project demonstrates how introducing an amphiphilic additive to nanoconfined water disrupts internal hydrogen-bonding networks and decreases mobility. Building on previous work, which showed that pure water achieves enhanced transport by forming organized, concentric rings along carbon nanotube walls, this study reveals that adding isopropyl alcohol prevents these low-friction networks from forming, effectively neutralizing the mobility increase. This also supports the conclusion that these H-bond networks significantly increase the mobility of nanoconfined water.
This page displays an image of the IPA containing system to illustrate the lack of hydrogen bonding network. 1
Interactive Structure
IPA Mixture System |
Color Legend:
- Blue = water
- Yellow = CNT
- Red = Isopropyl Alcohol
References
A. Srivastava, J. Hassan, and D. Homouz, "Effect of Size and Temperature on Water Dynamics inside Carbon Nano-Tubes Studied by Molecular Dynamics Simulation," Molecules, vol. 26, no. 20, p. 6175, Jan. 2021, doi: 10.3390/molecules26206175.
posted: May 2026.
updated: May 2026.