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dc.contributor.advisorWu, Xifan
dc.creatorZheng, Lixin
dc.date.accessioned2020-11-05T16:15:57Z
dc.date.available2020-11-05T16:15:57Z
dc.date.issued2018
dc.identifier.urihttp://hdl.handle.net/20.500.12613/3943
dc.description.abstractWater is of essential importance for life on earth, yet the physics concerning its various anomalous properties has not been fully illuminated. This thesis is dedicated to the understanding of liquid water from aspects of microscopic structures, dynamics, electronic structures, X-ray absorption spectra, and proton transfer mechanism. This thesis use the computational simulation techniques including density functional theory (DFT), ab initio molecular dynamics (AIMD), and theoretical models for X-ray absorption spectra (XAS) to investigate the dynamics and electronic structures of liquid water system. The topics investigated in this thesis include a comprehensive evaluation on the simulation of liquid water using the newly developed SCAN meta-GGA functional, a systematic modeling of the liquid-water XAS using advanced ab initio approaches, and an explanation for a long-puzzling question that why hydronium diffuses faster than hydroxide in liquid water. Overall, significant contributions have been made to the understanding of liquid water and ionic solutions in the microscopic level through the aid of ab initio computational modeling.
dc.format.extent177 pages
dc.language.isoeng
dc.publisherTemple University. Libraries
dc.relation.ispartofTheses and Dissertations
dc.rightsIN COPYRIGHT- This Rights Statement can be used for an Item that is in copyright. Using this statement implies that the organization making this Item available has determined that the Item is in copyright and either is the rights-holder, has obtained permission from the rights-holder(s) to make their Work(s) available, or makes the Item available under an exception or limitation to copyright (including Fair Use) that entitles it to make the Item available.
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/
dc.subjectPhysics
dc.subjectComputational Physics
dc.subjectComputational Chemistry
dc.subjectAb Initio Molecular Dynamics
dc.subjectDensity Functional Theory
dc.subjectIonic Solutions
dc.subjectLiquid Water
dc.subjectX-ray Absorption Spectra
dc.titleProperties of Liquid Water and Solvated Ions Based on First Principles Calculations
dc.typeText
dc.type.genreThesis/Dissertation
dc.contributor.committeememberRiseborough, Peter
dc.contributor.committeememberRuzsinszky, Adrienn
dc.description.departmentPhysics
dc.relation.doihttp://dx.doi.org/10.34944/dspace/3925
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.description.degreePh.D.
refterms.dateFOA2020-11-05T16:15:57Z


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