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" Reactive Molecular Dynamics Simulations of Lithium Secondary Batteries - Interfaces and Electrodes "
Md Mahbubul Islam
Duin, Adri C. T. van
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Latin Dissertation
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| Language of Document
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English
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| Record Number
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805167
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| Doc. No
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TL50016
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| Call number
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2205094638; 13871838
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| Main Entry
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Alsulaimi, Nadeen Mustafa A.
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| Title & Author
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Reactive Molecular Dynamics Simulations of Lithium Secondary Batteries - Interfaces and Electrodes\ Md Mahbubul IslamDuin, Adri C. T. van
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| College
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The Pennsylvania State University
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| Date
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2016
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| Degree
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Ph.D.
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| field of study
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Department of Mechanical and Nuclear Engineering
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| student score
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2016
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| Page No
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139
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| Note
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Committee members: Fathy, Hosam; Jensen, Lasse; Wang, Donghai; van Duin, Adri C. T.
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| Note
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Place of publication: United States, Ann Arbor; ISBN=978-1-392-03931-1
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| Abstract
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Over the last two decades, lithium-based batteries have revolutionized the energy storage technologies. Li-ion batteries have found widespread use in portable electronics and electric vehicle applications. However, a detailed understanding of the battery chemistry, especially the formation of a solid electrolyte interphase—a thin passivation layer which is generated during the first charge cycle due to the reduction of electrolytes—is still elusive. The mass scale commercialization of electric vehicles requires the storage capacity beyond the conventional Li-ion batteries, which spurred research interests towards Li-S technologies. Li-S batteries are attractive for their very high capacity and energy density, but their commercial application has been thwarted due to several critical limitations stemming from electrolyte dissociation chemistry and electrode material properties. To investigate the current issues associated with the Li-ion and Li-S batteries and to find possible countermeasures, we used both a newly developed computational tool eReaxFF and the standard ReaxFF reactive molecular dynamics simulations in the following research areas:
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| Subject
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Mechanical engineering
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| Descriptor
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Applied sciences;Lithium-ion battery;Lithium-sulfur battery;Reactive molecular dynamics;Reaxff;eReaxff
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| Added Entry
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Duin, Adri C. T. van
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| Added Entry
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Department of Mechanical and Nuclear EngineeringThe Pennsylvania State University
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