Water transport through monolayer fullerene membrane

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

doi:10.1016/j.commt.2024.100013

Title: Water transport through monolayer fullerene membrane

Journal Article · 09 September 2024 · Computational Materials Today

DOI: https://doi.org/10.1016/j.commt.2024.100013 · OSTI ID:2440308

Tong, Yujing ^[1];

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Vanderbilt Univ., Nashville, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Vanderbilt Univ., Nashville, TN (United States)

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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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2440308

Journal Information:: Computational Materials Today, Journal Name: Computational Materials Today Vol. 4; ISSN 2950-4635

Publisher:: Elsevier BVCopyright Statement

Country of Publication:: United States

Language:: English

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