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Title Computational Studies of Environmentally Important Processes at Aqueous Interfaces
Publication Date
Date Accessioned
University/Publisher University of Oregon
Abstract Undoubtedly, water is the most abundant and important molecular liquid and is likely the most necessary for life on Earth. The pursuit of understanding water's properties and behaviors has placed it in a unique scientific and even mythical position throughout human history. It is no surprise that much scientific research today centers around this molecule and its interactions with others. The interfacial region between liquid water solutions and other phases is still poorly understood, and only recently have experiments developed to where we can probe this unique environment. Water surfaces exist throughout the Earth's atmosphere and oceans but also make up many of the microscopic interfaces necessary for metabolic processes within living cells. Yet, the influence of water surfaces on the chemistry that drives life and terrestrial processes is still largely unknown, and many research efforts today are attempting to gain insight to this critically important frontier. This dissertation documents several unique computational studies aimed to further our understanding of the complex interactions within a water system and between water and simple, common solutes. Reported herein are the results of molecular dynamics (MD) simulations and computational analysis of interfacial aqueous systems of small hydrated acids, ionic aqueous salt solutions interfaced with a liquid oil, and gas molecules adsorbing onto water surfaces. The composition of the systems chosen for the studies reported in this dissertation reflect environmentally relevant interfaces and also complement recent experimental efforts by the Richmond laboratory. Classical and quantum ab initio MD techniques were used for simulation of the molecular systems and the subsequent analyses provided new information regarding molecular interactions, geometries, orientations, and surface behaviors of water and hydrated interfacial solute molecules. This dissertation includes both previously published and unpublished co-authored material.
Subjects/Keywords Aqueous interfaces; Computer simulations; Molecular dynamics; Surfaces; Water
Contributors Lonergan, Mark (advisor)
Language en
Rights All Rights Reserved.
Country of Publication us
Record ID handle:1794/12318
Repository oregon
Date Retrieved
Date Indexed 2020-06-18
Issued Date 2012-01-01 00:00:00

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…understanding this complex environment comprised of interfacial water and ions. Over this time the field has advanced from studying simple water systems in vacuum and in air, to studying more complex interfaces such as aqueous solutions near a hydrophobic…

…temperature density of 1.59 g . mL The aqueous region was formed in a box 30x30x60 ˚ A3 , with the long axis perpendicular to the interfaces. The number of water molecules and ions varied for each system in order to reproduce a concentration of 1.2 M. The…

…randomly packed into their respective boxes with a minimum packing distance of 2.4 ˚ A. After joining the aqueous and organic phases and forming the two interfaces, the total system was energy minimized using a conjugate gradient method. Following…

…DIOXIDE ADSORPTION TO AQUEOUS SURFACES . . . 38 4.1. Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . xi 38 Chapter Page 4.2. 41 4.3. Surface Density Distributions . . . . . . . . . . . . . . . . . . 48 4.4. Equilibrium…

…Angles used to define molecular orientation of H2 O. . . . . . . . . . . . 16 3.2. Aqueous salt solution (1.2 M) and CCl4 surface density profiles. (A) Neat-CCl4 -H2 O, (B) NaCl, (C) NaNO3 , and (D) Na2…

…SO4 aqueous solution densities and the (solid black) fitted lineshape. (dashed blue) The CCl4 , (dashed green, 10x) Na+ cation, and (scaled 5x) respective anion densities…

…x29; The φ range of 0.7 < cos φ < 1. . . . . . . . 29 3.5. Vibrational SFG spectra of the water-OH stretching region for each interfacial aqueous-salt-CCl4 system. (black-dashed) The reference CCl4 -H2 O interface spectrum. Insets are…

…orientation distributions of an SO2 at different interfacial depths of an aqueous slab during SMD transit simulations. . . . . . 58 4.9. Proposed orientations of H2 O and SO2 in the regions near the (A) neatwater and (B) saturated liquid…