Molecular Dynamics Simulation of Monolayer Fullerene Membranes for Desalination

LIU Siyi; WANG Liya; XIA Jun; WANG Ruijie; TANG Chun; WANG Chengyuan

doi:10.21656/1000-0887.440118

Volume 44 Issue 12

Dec. 2023

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Article Navigation > Applied Mathematics and Mechanics > 2023 > 44(12): 1491-1498

LIU Siyi, WANG Liya, XIA Jun, WANG Ruijie, TANG Chun, WANG Chengyuan. Molecular Dynamics Simulation of Monolayer Fullerene Membranes for Desalination[J]. Applied Mathematics and Mechanics, 2023, 44(12): 1491-1498. doi: 10.21656/1000-0887.440118

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Molecular Dynamics Simulation of Monolayer Fullerene Membranes for Desalination

doi: 10.21656/1000-0887.440118

Faculty of Civil Engineering and Mechanics, Jiangsu University, Zhenjiang, Jiangsu 212013, P.R.China

Received Date: 2023-04-19
Rev Recd Date: 2023-10-29
Publish Date: 2023-12-01

Abstract

Abstract

Seawater desalination is one of the most promising solutions to fresh water shortage all over the world. The rapid development of nanotechnology led to the boom of nanoporous membranes for water purification. Recent theoretical and experimental studies reported ultra-high water permeability and salt rejection in nanoporous monolayer graphene. However, the difficulty of precisely creating nanometer-scale pores and controlling their distribution greatly limits its industrial application. Through molecular dynamics (MD) simulation, the monolayer quasi-tetragonal phase fullerene (qTPC₆₀) was found to have tremendous potential as ultra-permeable membranes for desalination due to their unform pore distribution. The monolayer fullerene membranes exhibit high water permeability compared to conventional polymer filtration membranes. The work offers insights into the molecular mechanism of sieving, and the MD simulations show that Na⁺ and Cl^- ions have large energy barriers. This 2D monolayer carbon material with unique structure exhibits great potential in seawater desalination.
- seawater desalination,
- monolayer fullerene,
- water permeability,
- ion rejection,
- molecular dynamics

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References

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