Dynamics of Topology-dependent Water Purification by Siliceous Zeolite Membranes

Seyed Soroush Mousavi Khadem,Amin Hamed Mashhadzadeh,Farrokh Yousefi,S. Mohammad Sajadi,Sajjad Habibzadeh,Muhammad Tajammal Munir,Navid Rabiee,Rajender S. Varma,Michael Badawi,Eder C. Lima,Mohammad Reza Saeb

Journal of Molecular Liquids（2022）

引用 6|浏览13

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摘要

•Simulated the effect of topology and pore size of zeolites on water purification.•Compared porous LTA, FAU, and MFI zeolites in purification of Cl-, Pb2+, and Co2+.•Tersoff and Lennard-Jones hybrid force fields, and TIP3P water models were used.•Applying PMF in MD simulation, the efficiency of zeolite membranes was conceptualized.•Applying a long time of 15 ns, heavy metal ions behaved differently in rejection.

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关键词

Zeolite membrane,Porosity,Topology,Molecular dynamics simulation,Wastewater,Potential mean force

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