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Author:

Zou, Chenyu

Title:

Development and Application of the ReaxFF Potential for Heterogeneous Catalysis and Metal Oxidation: Toward the Dynamic Sampling of Large Free Energy Surface

Graduate Program:

Mechanical Engineering

Keywords:

ReaxFF
Heterogeneous Catalysis
Metal Oxidation and Diffusion

File:

Download mythesis.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Chair/Co-Chair
Michael John Janik, Committee Member
Donghai Wang, Committee Member
Lasse Jensen, Committee 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

Author:

Shabnam, Sharmin

Title:

ReaxFF reactive force field investigations in combustion and nascent soot formation

Graduate Program:

Mechanical Engineering

Keywords:

ReaxFF
Combustion
Soot Formation
Pyrolysis and Oxidation
Molecular Dynamics Simulations
Inert Dilution
Nickel
Fuel Mixtures

File:

Download Dissertation_Sharmin_MAY2020.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Chair/Co-Chair
Richard A Yetter, Committee Member
Randy Lee Vander Wal, Committee Member
Michael John Janik, Outside Member
Karen Ann Thole, Program Head/Chair