Molecular dynamics study of transport mechanisms in desalination membranes

Under the stress of water shortage and the need of reducing energy consumption, advancing the membrane technology continues to benefit the desalination applications. Research on transport mechanisms of desalination membranes drives the improvement of traditional membrane materials and development of...

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Main Author: Zhang, Hui
Other Authors: Law Wing-Keung, Adrian
Format: Thesis-Doctor of Philosophy
Language:English
Published: Nanyang Technological University 2020
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Online Access:https://hdl.handle.net/10356/137031
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1370312020-11-01T04:58:40Z Molecular dynamics study of transport mechanisms in desalination membranes Zhang, Hui Law Wing-Keung, Adrian Interdisciplinary Graduate School (IGS) Nanyang Environment and Water Research Institute cwklaw@ntu.edu.sg Engineering::Environmental engineering::Water treatment Under the stress of water shortage and the need of reducing energy consumption, advancing the membrane technology continues to benefit the desalination applications. Research on transport mechanisms of desalination membranes drives the improvement of traditional membrane materials and development of novel membrane materials. It is challenging to use experimental approaches to probe solvent and solute transport at the nanoscale, thus making molecular dynamics (MD) simulations a necessary tool in the research of membrane transport. The thesis is dedicated to investigating the relationships between membrane structure and membrane transport, with the objectives of improving the fundamental understanding and the tailored design of next-generation membranes. The polyamide (PA) layer in thin-film-composite membranes and graphene (GE) membranes were studied as the representatives of traditional membrane materials and novel nanomaterials, respectively. Throughout the thesis, the limitations and validations of MD as well as the implications of MD results to the classic macroscopic theories were discussed to address the utility of MD simulations. In conclusion, membrane structures can be optimized in MD to enhance water transport and salt rejection. New molecular insights into the composition-structure-property relationships of desalination membranes were obtained, and the transport mechanisms were identified. Furthermore, molecular level interpretations of the classic macroscopic transport theories were highlighted. Doctor of Philosophy 2020-02-13T05:48:09Z 2020-02-13T05:48:09Z 2019 Thesis-Doctor of Philosophy Zhang, H. (2019). Molecular dynamics study of transport mechanisms in desalination membranes. Doctoral thesis, Nanyang Technological University, Singapore. https://hdl.handle.net/10356/137031 10.32657/10356/137031 en This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License (CC BY-NC 4.0). application/pdf Nanyang Technological University
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Engineering::Environmental engineering::Water treatment
spellingShingle Engineering::Environmental engineering::Water treatment
Zhang, Hui
Molecular dynamics study of transport mechanisms in desalination membranes
description Under the stress of water shortage and the need of reducing energy consumption, advancing the membrane technology continues to benefit the desalination applications. Research on transport mechanisms of desalination membranes drives the improvement of traditional membrane materials and development of novel membrane materials. It is challenging to use experimental approaches to probe solvent and solute transport at the nanoscale, thus making molecular dynamics (MD) simulations a necessary tool in the research of membrane transport. The thesis is dedicated to investigating the relationships between membrane structure and membrane transport, with the objectives of improving the fundamental understanding and the tailored design of next-generation membranes. The polyamide (PA) layer in thin-film-composite membranes and graphene (GE) membranes were studied as the representatives of traditional membrane materials and novel nanomaterials, respectively. Throughout the thesis, the limitations and validations of MD as well as the implications of MD results to the classic macroscopic theories were discussed to address the utility of MD simulations. In conclusion, membrane structures can be optimized in MD to enhance water transport and salt rejection. New molecular insights into the composition-structure-property relationships of desalination membranes were obtained, and the transport mechanisms were identified. Furthermore, molecular level interpretations of the classic macroscopic transport theories were highlighted.
author2 Law Wing-Keung, Adrian
author_facet Law Wing-Keung, Adrian
Zhang, Hui
format Thesis-Doctor of Philosophy
author Zhang, Hui
author_sort Zhang, Hui
title Molecular dynamics study of transport mechanisms in desalination membranes
title_short Molecular dynamics study of transport mechanisms in desalination membranes
title_full Molecular dynamics study of transport mechanisms in desalination membranes
title_fullStr Molecular dynamics study of transport mechanisms in desalination membranes
title_full_unstemmed Molecular dynamics study of transport mechanisms in desalination membranes
title_sort molecular dynamics study of transport mechanisms in desalination membranes
publisher Nanyang Technological University
publishDate 2020
url https://hdl.handle.net/10356/137031
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