应用数学和力学2023，Vol.44Issue(12)：1491-1498,8.DOI:10.21656/1000-0887.440118
单层富勒烯薄膜脱盐应用的分子动力学模拟研究
Molecular Dynamics Simulation of Monolayer Fullerene Membranes for Desalination
摘要
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 purifica-tion.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 con-trolling 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-per-meable 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 in-sights 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.关键词
海水淡化/单层富勒烯薄膜/水透过/离子拒绝/分子动力学Key words
seawater desalination/monolayer fullerene/water permeability/ion rejection/molecular dynamics分类
力学引用本文复制引用
刘思奕,王丽雅,夏骏,王睿杰,唐淳,王成原..单层富勒烯薄膜脱盐应用的分子动力学模拟研究[J].应用数学和力学,2023,44(12):1491-1498,8.基金项目
国家自然科学基金项目(12102151 （）
12072134 （）
12102422) （）
江苏省博士后基金(2021K113B) （2021K113B）
