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Author:

Yeon, Jejoon

Title:

Development of a ReaxFF reactive force field for silicon/oxygen/hydrogen/fluorine interactions and applications to hydroxylation and friction.

Graduate Program:

Mechanical Engineering

Keywords:

friction
tribology
tribochemistry
computational chemistry
reactive molecular dynamics
ReaxFF
MD

File:

Download 20160202_JejoonYeon_PhD_Dissertation_final.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Chair/Co-Chair
Md Amanul Haque, Committee Member
Liming Chang, Committee Member
Seong Han Kim, Committee Member
James David Kubicki, Special 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