Please use this identifier to cite or link to this item: https://doi.org/10.1002/adts.202000025
Title: Water Permeation through Conical Nanopores: Complex Interplay between Surface Roughness and Chemistry
Authors: Nalaparaju A. 
Wang J. 
Jiang J. 
Keywords: conical nanopores
corrugated nanopores
molecular simulations
water permeation
Issue Date: 29-Mar-2020
Publisher: Wiley-VCH Verlag
Citation: Nalaparaju A., Wang J., Jiang J. (2020-03-29). Water Permeation through Conical Nanopores: Complex Interplay between Surface Roughness and Chemistry. Advanced Theory and Simulations 3 (5) : 2000025. ScholarBank@NUS Repository. https://doi.org/10.1002/adts.202000025
Abstract: Inspired by biological water channels (e.g., aquaporin with an hourglass shape), there is a growing interest in the use of conical nanopores for water purification; however, the surface roughness of conical nanopores has not been considered in the literature. In this work, a molecular dynamics simulation study is conducted to investigate water permeation through conical nanopores by considering both surface roughness and chemistry. In hydrophilic alumina nanopores, water permeability is found to increase with increasing surface roughness; however, a reverse trend is observed in hydrophobic carbon nanopores. Comprehensive microscopic analysis reveals that surface roughness in the carbon nanopores induces multiple high-energy barriers and frequent forming/breaking of hydrogen bonding network, which impedes water permeation. In the alumina nanopores, water becomes more bulk-like with increasing surface roughness, thus enhancing water permeation. The molecular insights from this simulation study provide quantitative understanding of water permeation in hydrophilic and hydrophobic conical nanopores and unravel the complex interplay between surface roughness and chemistry, facilitating the design of new materials for water purification. © 2020 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Source Title: Advanced Theory and Simulations
URI: https://scholarbank.nus.edu.sg/handle/10635/183624
ISSN: 25130390
DOI: 10.1002/adts.202000025
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