Water behavior under ultra-confinement in graphene interlayer space
Paper ID : 1346-ICNS
Authors:
Asghar Habibnejad Korayem *, Ehsan Hosseini, Mohammad Zakertabrizi
School of Civil engineering, Iran University of Science and Technology, Tehran, Iran
Abstract:
Existing models depict water behaviour, largely in bulk with adequate space provided. However, if water molecules are put under extreme confinement, say in the interlayer of graphite membranes, the collective behaviour of the molecules undergoes significant changes. Using DFT and B3LYP hybrid functional, we studied the behaviour of water confined between two graphene sheets with interlayer spacing ranging from 3.4 to 6.4 Å. Results show that while system experiences an increase in repulsion as the interlayer becomes smaller, the interaction between the two species increases as the higher charge is transferred between water and graphene sheets, reaching near 0.2 e in 3.4 Å. Increasing pressure also affects water formation, as water molecules start to form disconnected packs instead of an ordered ice-like formation when confined to an interlayer distance of 3.4 Å. This process is a missing piece in the behaviour of water within extremely confined spaces, which form the interior space of novel nano filters.
Keywords:
Extreme confinement; Graphene; Density functional theory; Water
Status : Abstract Accepted (Poster Presentation)