عنوان

Reactive Molecular Dynamics Simulations of Lithium Secondary Batteries - Interfaces and Electrodes

Number

TL50016

.Language of Text, Soundtrack etc

انگلیسی

Title Proper

Reactive Molecular Dynamics Simulations of Lithium Secondary Batteries - Interfaces and Electrodes

General Material Designation

[Thesis]

First Statement of Responsibility

Md Mahbubul Islam

Subsequent Statement of Responsibility

Duin, Adri C. T. van

Name of Publisher, Distributor, etc.

The Pennsylvania State University

Date of Publication, Distribution, etc.

2016

Specific Material Designation and Extent of Item

139

Text of Note

Committee members: Fathy, Hosam; Jensen, Lasse; Wang, Donghai; van Duin, Adri C. T.

Text of Note

Place of publication: United States, Ann Arbor; ISBN=978-1-392-03931-1

Dissertation or thesis details and type of degree

Ph.D.

Discipline of degree

Department of Mechanical and Nuclear Engineering

Body granting the degree

The Pennsylvania State University

Text preceding or following the note

2016

Text of Note

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:

Mechanical engineering

Subject Term

Applied sciences;Lithium-ion battery;Lithium-sulfur battery;Reactive molecular dynamics;Reaxff;eReaxff

Alsulaimi, Nadeen Mustafa A.

Duin, Adri C. T. van

Subdivision

Department of Mechanical and Nuclear Engineering

The Pennsylvania State University

Call Number

2205094638; 13871838

Electronic name

p

[Thesis]

276903

a

Y