A computational study: The role of surface charge and topology to the hydration-induced swelling of graphene oxide (GO) membranes
- Authors
- Publication Date
- Mar 05, 2024
- Source
- Manchester eScholar
- Keywords
- Language
- English
- License
- Unknown
- External links
Abstract
Graphene Oxide (GO) has attracted significant attention from researchers since the 1850s, but it experienced a resurgence of interest in 2004 with the pioneering work of Geim and Novoselov. GO, a derivative of graphene, in a multi-layered membrane structure, possesses unique properties such as fast water permeation and high selectivity making it an interesting candidate for the purification process. One of the intriguing characteristics of the GO membrane is the swelling phenomena in the presence of water or a humid environment. The ability of the membrane to swell allows for the tuning of the interlayer spacing to be used for various applications such as desalination and adsorption. This thesis explores the swelling phenomena of GO membrane, with a focus on the molecular level interactions that govern this process. The study incorporates both Monte Carlo (MC) and Molecular Dynamics (MD) simulations to gain a deeper understanding of the membrane behaviour under different humidity conditions besides providing insight into the development of a better GO membrane model to be employed in computational studies. Chapter 3 investigates the effect of surface charge on the water uptake in GO membranes at various humidity levels and how the presence of surface charges modifies the adsorption isotherm of GO membranes. Chapter 4 takes the complexity of GO membranes to another level by integrating both complex morphology and surface charges to study water adsorption at various humidity levels, providing insight into the dynamic morphology and surface chemistry of GO membranes at various humidity levels and the interplay between these factors. Chapter 5 demonstrates the combination of MC and MD simulation techniques to explore the effect of surface charges on the swelling dynamics of GO membranes at high humidity and demonstrate that surface charges have a high influence on swelling. Chapter 6 delves into the stability of graphene nanochannel at various channel heights.
