title: Zeolitic imidazolate framework-8 as a reverse osmosis membrane for water desalination: insight from molecular simulation.
abstract: A molecular simulation study is reported for water desalination in zeolitic imidazolate framework-8 (ZIF-8) membrane. The simulation demonstrates that water desalination occurs under external pressure, and Na(+) and Cl(-) ions cannot transport across the membrane due to the sieving effect of small apertures in ZIF-8. The flux of water permeating the membrane scales linearly with the external pressure, and exhibits an Arrhenius-type relation with temperature (activation energy of 24.4 kJ∕mol). Compared with bulk phase, water molecules in ZIF-8 membrane are less hydrogen-bonded and the lifetime of hydrogen-bonding is considerably longer, as attributed to the surface interactions and geometrical confinement. This simulation study suggests that ZIF-8 might be potentially used as a reverse osmosis membrane for water purification.
authors.affiliation: Department of Chemical and Biomolecular Engineering, National University of Singapore, Singapore.
authors.forename: Zhongqiao
authors.initials: Z
authors.lastname: Hu
authors.forename: Yifei
authors.initials: Y
authors.lastname: Chen
authors.forename: Jianwen
authors.initials: J
authors.lastname: Jiang