Nanofluidic Transport and Structural Layering of Water in Graphene Slit Pores
Adebola Omoyeni
Department of Chemistry, University of Tennessee, Knoxville
MSE 614 – Instructor: Prof. David Keffer
Using molecular dynamics simulations, this study investigates the local structure of confined water embedded within a graphene slit pore of two different pore widths (10 Å and 15 Å). Two confinement geometries are studied and both show a marked deviation from bulk water with strong oscillations in the confined density profiles. For the wider pore (15 Å) several density peaks are observed including a part resembling bulk water at the pore center. In contrast, the narrower pore (10 Å) results in few, but sharp confined water layers and no bulk-like behavior is observed. Confinement results in an increased interfacial overlapping of molecular regions and a quasi-two-dimensional structuring. Thus, upon decreasing pore width, the confined water grows more structured. This study provides insights on the effects of nano-scale confinement on the structural properties of simple fluids and has implications for the design of graphene-based nanofluidic and desalination systems.
Interactive Structures
Figure 1: Layering of water molecules in graphene slit pore of width 1.5 nm (mse614_aomoyeni_01.xyz)
Color Legend (Figure 1):
- Red = Oxygen (water)
- White = Hydrogen (water)
- Grey = Carbon (graphene)
Figure 2: Layering of water molecules in graphene slit pore of width 1.0 nm (mse614_aomoyeni_02.xyz)
Color Legend (Figure 2):
- Red = Oxygen (water)
- White = Hydrogen (water)
- Grey = Carbon (graphene)
References
1. Goh, P.S. and Ismail, A.F. (2015) Graphene-based nanomaterial: The state-of-the-art material for cutting edge desalination technology. Desalination, 356, pp.115-128.
2. Thompson, M. W., Gilmer, J. B., Matsumoto, R. A., Quach, C. D., Shamaprasad, P., Yang, A. H., … Cummings, P. T. (2020). Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE). Molecular Physics, 118(11-12). https://doi.org/10.1080/00268976.2020.1742938
3. Tiwary, S.K., Singh, M., Chavan, S.V. and Karim, A. (2024) Graphene oxide-based membranes for water desalination and purification. npj 2D Materials and Applications, 8(1), p.27.
posted: May 2026.
updated: May 2026.