Computer simulations in liquid condensed phase

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Title Computer simulations in liquid condensed phase
Publication Type dissertation
School or College College of Science
Department Chemistry
Author Xu, Jianqing
Date 2010
Description Proton transport and solvation in water is the most fundamental but critical problem that has a direct connection with chemistry, biology and materials science such as acid-base chemistry, membrane proton channel, enzyme catalysis, proton exchange membrane fuel cell, etc. The hydrated proton has an amphiphilic nature due to the directional asymmetrical ability to form hydrogen bond. The anomalous fast proton mobility in bulk water is attributed to the Grutthuus mechanism, which is the concept including both charge delocalization and the dynamically chemical bonding topology change. The current work focuses on how the amphiphilic nature and the charge delocalization of hydrated excess proton work together to influence the multiple proton solvation and transport, and also how the introduction of aprotic organic solvent influences the charge delocalization, which results in a remarkable change of proton infrared spectra. As an independent section, Chapter 4 is the effort to understand the phase behaviors of nanoparticle suspended liquid crystal colloidal systems.
Type Text
Publisher University of Utah
Subject Acidic solution; Colloidal suspension; Infrared spectroscopy; Liquid crystal; Physical chemistry; Proton solvation and transport
Dissertation Institution University of Utah
Dissertation Name PhD
Language eng
Rights Management ©Jianqing Xu
Format application/pdf
Format Medium application/pdf
Format Extent 16,120,374 bytes
ARK ark:/87278/s69g62dm
Setname ir_etd
ID 193613
Reference URL https://collections.lib.utah.edu/ark:/87278/s69g62dm
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