Matching Items (4)
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- All Subjects: Ionic Liquids
- Creators: Dai, Lenore
Description
Iodide-based ionic liquids have been widely employed as sources of iodide in electrolytes for applications utilizing the triiodide/iodide redox couple. While adding a low-viscosity solvent such as water to ionic liquids can greatly enhance their usefulness, mixtures of highly viscous iodide-containing ILs with water have never been studied. Thus, this paper investigates, for the first time, mixtures of water and the ionic liquid 1-butyl-3-methylimidazolium iodide ([BMIM][I]) through a combined experimental and molecular dynamics study. The density, melting point, viscosity and conductivity of these mixtures were measured experimentally. The composition region below 50% water by mole was found to be dramatically different from the region above 50% water, with trends in density and melting point differing before and after that point. Water was found to have a profound effect on viscosity and conductivity of the IL, and the effect of hydrogen bonding was discussed. Molecular dynamics simulations representing the same mixture compositions were performed. Molecular ordering was observed, as were changes in this ordering corresponding to water content. Molecular ordering was related to the experimentally measured mixture properties, providing a possible explanation for the two distinct composition regions identified by experiment.
ContributorsNgan, Miranda L (Author) / Dai, Lenore (Thesis director) / Nofen, Elizabeth (Committee member) / Barrett, The Honors College (Contributor) / Chemical Engineering Program (Contributor)
Created2015-05
Description
Recently, a number of publications have suggested that ionic liquids (ILs) can absorb solid particles. This development may have implications in fields like oil sand processing, oil spill beach cleanup, and water treatment. In this Honors Thesis, computational investigation of this phenomenon is provided via molecular dynamics simulations. Two particle surface chemistries were investigated: (1) hydrocarbon-saturated and (2) silanol-saturated, representing hydrophobic and hydrophilic particles, respectively. Employing 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM]-[PF6]) as a model IL, these nanoparticles were allowed to equilibrate at the IL/water and IL/hexane interfaces to observe the interfacial self-assembled structures. At the IL/water interface, the hydrocarbon-based nanoparticles were nearly completely absorbed by the IL, while the silica nanoparticles maintained equal volume in both phases. At the IL/hexane interface, the hydrocarbon nanoparticles maintained minimal interactions with the IL, whereas the silica nanoparticles were nearly completely absorbed by it. Studies of these two types of nanoparticles immersed in the bulk IL indicate that the surface chemistry has a great effect on the corresponding IL liquid structure. These effects include layering of the ions, hydrogen bonding, and irreversible absorption of some ions to the silica nanoparticle surface. These effects are quantified with respect to each nanoparticle. The results suggest that ILs likely exhibit this absorption capability because they can form solvation layers with reduced dynamics around the nanoparticles.
ContributorsMachas, Michael Stafford (Author) / Dai, Lenore (Thesis director) / Lind, Mary Laura (Committee member) / Frost, Denzil (Committee member) / Barrett, The Honors College (Contributor) / Chemical Engineering Program (Contributor)
Created2013-05
Description
Functional materials can be characterized as materials that have tunable properties and are attractive solutions to the improvement and optimization of processes that require specific physiochemical characteristics. Through tailoring and altering these materials, their characteristics can be fine-tuned for specific applications. Computational modeling proves to be a crucial methodology in the design and optimization of such materials. This dissertation encompasses the utilization of molecular dynamics simulations and quantum calculations in two fields of functional materials: electrolytes and semiconductors. Molecular dynamics (MD) simulations were performed on ionic liquid-based electrolyte systems to identify molecular interactions, structural changes, and transport properties that are often reflected in experimental results. The simulations aid in the development process of the electrolyte systems in terms of concentrations of the constituents and can be invoked as a complementary or predictive tool to laboratory experiments. The theme of this study stretches further to include computational studies of the reactivity of atomic layer deposition (ALD) precursors. Selected aminosilane-based precursors were chosen to undergo density functional theory (DFT) calculations to determine surface reactivity and viability in an industrial setting. The calculations were expanded to include the testing of a semi-empirical tight binding program to predict growth per cycle and precursor reactivity with a high surface coverage model. Overall, the implementation of computational methodologies and techniques within these applications improves materials design and process efficiency while streamlining the development of new functional materials.
ContributorsGliege, Marisa Elise (Author) / Dai, Lenore (Thesis advisor) / Derecskei-Kovacs, Agnes (Thesis advisor) / Muhich, Christopher (Committee member) / Emady, Heather (Committee member) / Zhuang, Houlong (Committee member) / Arizona State University (Publisher)
Created2021
Description
Ionic liquids are salts with low melting temperatures that maintain their liquid form below 100 °C, or even at ambient temperature. Ionic liquids are conductive, electrochemically stable, non-volatile, and have a low vapor pressure, making them a class of excellent candidate materials for electrolytes in energy storage, electrodeposition, batteries, fuel cells, and supercapacitors. Due to their multiple advantages, the use of ionic liquids on Earth has been widely studied; however, further research must be done before their implementation in space. The extreme temperatures encountered during space travel and extra-terrestrial deployment have the potential to greatly affect the liquid electrolyte system. Examples of low temperature planetary bodies are the permanently shadowed sections of the moon or icy surfaces of Jupiter’s moons. Recent studies have explored the limits of glass transition temperatures for ionic liquid systems. The project is centered around the development of an ionic liquid system for a molecular electronic transducer seismometer that would be deployed on the low temperature system of Europa. For this project, molecular dynamics simulations used input intermolecular and intramolecular parameters that then simulated molecular interactions. Molecular dynamics simulations are based around the statistical mechanics of chemistry and help calculate equilibrium properties that are not easily calculated by hand. These simulations will give insight into what interactions are significant inside a ionic liquid solution. The simulations aim to create an understanding how ionic liquid electrolyte systems function at a molecular level. With this knowledge one can tune their system and its contents to adapt the systems properties to fit all environments the seismometers will experience.
ContributorsDavis, Vincent Champneys (Author) / Dai, Lenore (Thesis director) / Gliege, Marisa (Committee member) / Chemical Engineering Program (Contributor) / Barrett, The Honors College (Contributor)
Created2020-05