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    Quantum Chemistry Investigation of Adsorption Phenomena and Chemical Reactions of Importance in Environmental Engineering

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    Author
    Martinez Perez, Rodrigo J.
    Issue Date
    2019
    Keywords
    Anion Exchange Polymers
    Bipolar Membranes
    Density Functional Theory
    Graphene Oxide
    Guanidinium
    Phosphonates
    Advisor
    Farrell, James
    
    Metadata
    Show full item record
    Publisher
    The University of Arizona.
    Rights
    Copyright © is held by the author. Digital access to this material is made possible by the University Libraries, University of Arizona. Further transmission, reproduction, presentation (such as public display or performance) of protected items is prohibited except with permission of the author.
    Abstract
    Chemical phenomena that occur in environmental engineering processes usually need to be addressed from different perspectives. The present document contains computational chemistry simulations to describe several reactions. Density Functional Theory calculations explore the adsorption kinetics of nitrilotris(methylenephosphonic acid) (NTMP) with ferric hydroxide minerals and the different chemical products of the reactions. The adsorption and desorption reactions with ferric hydroxide are important because NTMP ends up in the environment and interacts with soil and aquifer minerals, and it also can be recovered using ferric hydroxide adsorbents. Quantum chemistry calculations for catalyzed and uncatalyzed water dissociation rates as a function of electric field are explored. It has been difficult to measure the electric field-enhanced water splitting because it has not been possible to accurately describe the bipolar membrane’s interface. Furthermore, the catalytic activity of different oxygenated functional groups sites of graphene oxide is described as a function of the pKa and the electric field intensity. Graphene oxide has been proposed as water splitting catalyst. Finally, several degradation pathways are presented for guanidinium-based polymers and quaternary amine-based anion exchange. Polymers such as poly(sulfone) are commonly used in exchange membranes, and newly developed poly(phenyl) polymers have been proposed as alkaline stable membrane backbones. The guanidinium cation is assumed to be more stable than commonly used trimethylammonium due to its resonant structure.
    Type
    text
    Electronic Dissertation
    Degree Name
    Ph.D.
    Degree Level
    doctoral
    Degree Program
    Graduate College
    Environmental Engineering
    Degree Grantor
    University of Arizona
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    Dissertations

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