A theoretical study of ionic liquids using analytical theory and molecular dynamics simulation
Item
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Title
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A theoretical study of ionic liquids using analytical theory and molecular dynamics simulation
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Identifier
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d_2009_2013:58af974874c4:10756
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identifier
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10969
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Creator
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Li, Hualin,
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Contributor
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Mark Kobrak
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Date
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2011
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Language
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English
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Publisher
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City University of New York.
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Subject
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Physical chemistry | Analytical chemistry | analytical theory | ionic liquids | molecular dynamics simulation
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Abstract
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In a series of theoretical analyses and simulation studies, we explore the relationship between ionic structure and liquid dynamics in room-temperature ionic liquids (ILs). As a framework, we define an ionic property we call the Charge Lever Moment (CLM) based on earlier theoretical work. We use the CLM to investigate ionic liquid dynamics and demonstrate a correlation between the CLM and IL viscosity. We extend this analysis using molecular dynamics simulation of a series of model molten salts with different intra-ionic charge distributions. These simulation clarify the relationship between charge distribution and ionic motion. We extend the analysis further with a thorough study using an instantaneous normal mode analysis in the model ILs, with the goal of investigating the roles of translational and rotational motion in IL dynamics.
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Type
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dissertation
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Source
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2009_2013.csv
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degree
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Ph.D.
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Program
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Chemistry
