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Title: Surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes
Authors: Kieu, Trung Hieu
Keywords: Engineering::Environmental engineering::Water treatment
Engineering::Mathematics and analysis::Simulations
Issue Date: 2019
Publisher: Nanyang Technological University
Source: Kieu, T. H. (2019). Surface and structural design of nanocompounds using molecular dynamics simulations for desalination processes. Doctoral thesis, Nanyang Technological University, Singapore.
Abstract: 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.
DOI: 10.32657/10356/137138
Rights: This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License (CC BY-NC 4.0).
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:IGS Theses

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