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DOE OSTI · 2440308

Water transport through monolayer fullerene membrane

Tong, Yujing·Liu, Hongjun·Mahurin, Shannon Mark·Dai, Sheng·Jiang, De-en
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Abstract

Water transport through nanoporous materials is important in water treatment, desalination, and nanofiltration. Two-dimensional (2D) membranes such as porous graphene have been explored for high-permeance water transport. However, water transport through a new class of 2D membranes based on two-dimensional covalently linked fullerene monolayers has not been fully explored. Here we use classical molecular dynamics simulations to investigate both vapor and liquid water transport through a monolayer fullerene membrane. We find that a quasi-tetragonal phase fullerene membrane possesses the right pore size and geometry that allows fast water vapor transport (∼ 50 g m −2 day −1 Pa −1 ) and water liquid transport (∼ 2.0 g m −2 day −1 Pa −1 ). Furthermore, simulation of sea water transport through the fullerene membrane shows 100 % salt rejection. The much faster vapor transport rate is attributed to the funnel-shaped pore and the optimal size that allows free rotation of water molecules permeating through, while the slower liquid transport is due to the need to desolvate a water molecule to break its hydrogen-bond network across the hydrophobic pore. This work shows the great potential of using monolayer fullerene membranes as 2D membranes for fast and selective water transport.

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DesalinationFullerene networksMolecular dynamicsNanoporesWater transport

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Tong, Yujing, Liu, Hongjun, Mahurin, Shannon Mark, Dai, Sheng, Jiang, De-en. 2024-09-10. Water transport through monolayer fullerene membrane. https://doi.org/10.1016/j.commt.2024.100013

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