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Author:

Islam, Md Mahbubul

Title:

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

Graduate Program:

Mechanical Engineering

Keywords:

eReaxFF
ReaxFF
Reactive molecular dynamics
Solid eletrolyte interphase
Lithium-sulfur battery
Lithium-ion battery

File:

Download dissertation_Mahbub.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Chair/Co-Chair
Donghai Wang, Committee Member
Hosam Kadry Fathy, Committee Member
Lasse Jensen, Outside Member

Author:

Yoon, Kichul

Title:

Applications of the ReaxFF reactive force field towards chemomechanical and electrocatalytic systems

Graduate Program:

Mechanical Engineering

Keywords:

ReaxFF
reactive force field
irradiation of graphene
bombardment of graphene
defects in graphene
fracture of graphene
penetration of graphene
bismuth force field
nanopores
mechanical failure

File:

Download Kichul_Dissertation_final.pdf

Committee Members:

Adri van Duin, Dissertation Advisor/Co-Advisor
Adri van Duin, Committee Chair/Co-Chair
Md Amanul Haque, Committee Member
Donghai Wang, Committee Member
Michael John Janik, Outside Member