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Probing the structure and properties of the deep eutectic solvent choline and geranate at the vacuum/liquid interface using molecular dynamics

Felipe, Alfredo (2021) Probing the structure and properties of the deep eutectic solvent choline and geranate at the vacuum/liquid interface using molecular dynamics. Masters thesis, Northern Arizona University.

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Ionic liquids (IL) have become a recent focus of material science research due in part to their structural properties, high thermal stability, and biocompatibility. In this research we focus on the deep eutectic solvent (DES), a specific subclass of ILs, composed of choline and geranate (CAGE). Previous research regarding applications of CAGE have investigated its ability to function as an antiseptic agent and its ability to transport large biomolecules such as insulin. As a result in this research we investigated the molecular interactions of CAGE at the interface as a means to provide information in the structural stability of CAGE solutions. A computational approach was implemented to study the interface interactions of CAGE and CAGE:water systems in the presence of a vacuum/liquid interface. Using molecular dynamics (MD) methods, molecular aggregation of each species of CAGE was measured with radial distribution data (RDF) to occur in the presence of a vacuum/liquid interface. The surface tension of solution of CAGE at varying mole ratios were found to linearly increase as the mole ratio of water increased, correlating with increased spatial orientation of molecules observed at the interface. Thermal expansion and isothermal compression coefficients were also obtained for all solutions, providing information regarding both the stability of CAGE solutions as well as the effect of water on stability. Diffusion coefficient data obtained for all systems also indicated the role water plays in increase the diffusion of CAGE in solution is linked to the increase hydrogen bond network imparted by water.

Item Type: Thesis (Masters)
Publisher’s Statement: © Copyright is held by the author. Digital access to this material is made possible by the Cline Library, Northern Arizona University. Further transmission, reproduction or presentation of protected items is prohibited except with permission of the author.
Keywords: Chlorine; Geranate; Deep eutectic solvent; CAGE
Subjects: Q Science > QD Chemistry
NAU Depositing Author Academic Status: Student
Department/Unit: Graduate College > Theses and Dissertations
College of the Environment, Forestry, and Natural Sciences > Chemistry and Biochemistry
Date Deposited: 24 Feb 2022 18:28
Last Modified: 24 Feb 2022 18:28
URI: https://openknowledge.nau.edu/id/eprint/5757

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