Molecular Dynamics Analysis of a Hydrogen Bonding Ionic Liquid and of Water in Graphene Oxide Membranes

This thesis comprises two distinct areas of research { the analysis of choline acetate [Cho][Ac] ionic liquid (IL) systems (Chapters 2-5) and the study of water
ow across graphene oxide (GO) membranes (Chapters 6 and 7) { addressed with common methodology, namely molecular dynamics (MD) simulations and statistical analysis. Chapter 1 gives a brief background on both topics. Chapter 2 characterizes fundamental structural and dynamic features of [Cho][Ac], while Chapter 3 extends the study of dynamical correlations with a four-point, time-dependent correlation function. Chapter 4 discusses how the [Cho][Ac] systemic behavior changes upon the introduction of water. Chapter 5 provides structural data on how the interactions between [Cho][Ac] and cellulose differ from those between the IL 1-ethyl-3-methylimidazolium acetate and cellulose. Chapter 6 provides insight into the flow of water across pristine, oxidized, and mixed GO membranes, and Chapter 7 extends this work, incorporating different interlayer distances.