Surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes

The increasing freshwater demand has triggered a critical need for expansion and development of desalination and water treatment industry. Recently, significant improvements have been made to the performance of desalination and water treatment system with the aid from nanomaterials and nanostructure...

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Main Author: Kieu, Trung Hieu
Other Authors: Law Wing-Keung, Adrian
Format: Thesis-Doctor of Philosophy
Language:English
Published: Nanyang Technological University 2020
Subjects:
Online Access:https://hdl.handle.net/10356/137138
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author Kieu, Trung Hieu
author2 Law Wing-Keung, Adrian
author_facet Law Wing-Keung, Adrian
Kieu, Trung Hieu
author_sort Kieu, Trung Hieu
collection NTU
description The increasing freshwater demand has triggered a critical need for expansion and development of desalination and water treatment industry. Recently, significant improvements have been made to the performance of desalination and water treatment system with the aid from nanomaterials and nanostructures. However, due to the lack of understanding of mechanism at the nanoscale, the selection of material and structure is mainly based on empirical experience, which hinders the speed of the progress. In the present study, a novel approach for investigating the nanoscale performance of the compounds using computational molecular dynamics (MD) simulations is proposed. The simulation method is applied to examine the atomistic behaviors of four different environmental processes: (1) pressure-driven water transport through multilayer graphene membrane; (2) water evaporation through a capillary graphene bilayer; (3) water evaporation on a corrugated graphene oxide surface with different morphology and (4) non-equilibrium evaporation of nano water droplet under effect of vapor pressure. The model verification results show good agreement with the measuring data, and the underlying mechanisms are thoroughly explained through the intensive and extensive properties of the systems. This work highlights potentials to efficiently utilize computational methods to accelerate the next-generation development of environmental material with nanostructure and surface design to enhance the productivity of desalination and water treatment processes.
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spelling ntu-10356/1371382020-11-01T04:52:11Z Surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes Kieu, Trung Hieu Law Wing-Keung, Adrian Zhou Kun Interdisciplinary Graduate School (IGS) Nanyang Environment and Water Research Institute Cwklaw@ntu.edu.sg Engineering::Environmental engineering::Water treatment Engineering::Mathematics and analysis::Simulations The increasing freshwater demand has triggered a critical need for expansion and development of desalination and water treatment industry. Recently, significant improvements have been made to the performance of desalination and water treatment system with the aid from nanomaterials and nanostructures. However, due to the lack of understanding of mechanism at the nanoscale, the selection of material and structure is mainly based on empirical experience, which hinders the speed of the progress. In the present study, a novel approach for investigating the nanoscale performance of the compounds using computational molecular dynamics (MD) simulations is proposed. The simulation method is applied to examine the atomistic behaviors of four different environmental processes: (1) pressure-driven water transport through multilayer graphene membrane; (2) water evaporation through a capillary graphene bilayer; (3) water evaporation on a corrugated graphene oxide surface with different morphology and (4) non-equilibrium evaporation of nano water droplet under effect of vapor pressure. The model verification results show good agreement with the measuring data, and the underlying mechanisms are thoroughly explained through the intensive and extensive properties of the systems. This work highlights potentials to efficiently utilize computational methods to accelerate the next-generation development of environmental material with nanostructure and surface design to enhance the productivity of desalination and water treatment processes. Doctor of Philosophy 2020-03-02T04:56:07Z 2020-03-02T04:56:07Z 2019 Thesis-Doctor of Philosophy Kieu, T. H. (2019). Surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes. Doctoral thesis, Nanyang Technological University, Singapore. https://hdl.handle.net/10356/137138 10.32657/10356/137138 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
spellingShingle Engineering::Environmental engineering::Water treatment
Engineering::Mathematics and analysis::Simulations
Kieu, Trung Hieu
Surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes
title Surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes
title_full Surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes
title_fullStr Surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes
title_full_unstemmed Surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes
title_short Surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes
title_sort surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes
topic Engineering::Environmental engineering::Water treatment
Engineering::Mathematics and analysis::Simulations
url https://hdl.handle.net/10356/137138
work_keys_str_mv AT kieutrunghieu surfaceandstructuraldesignofnanocompoundsusingmoleculardynamicssimulationsfordesalinationprocesses