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Start Over Graduate Program Mechanical Engineering Committee Member Donghai Wang Keyword ReaxFF

1. Development Of A Reaxff Reactive Force Field For Titanium Dioxide/ Water Systems And Its Applications To Etching, Nanoparticles With Organic Solvents And Ion Adsorptions On Nanocrystalline Surfaces

open_access
Open Access
Author:
Kim, Sung-yup
Title:
Development Of A Reaxff Reactive Force Field For Titanium Dioxide/ Water Systems And Its Applications To Etching, Nanoparticles With Organic Solvents And Ion Adsorptions On Nanocrystalline Surfaces
Graduate Program:
Mechanical Engineering
Keywords:
ReaxFF
Reactive force field
titanium dioxide
nanoparticle
File:
Download Ph_D_Thesis_Sung-Yup_13Mar13.pdf
Committee Members:
Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
James David Kubicki, Committee Chair/Co-Chair
Richard A Yetter, Committee Member
Donghai Wang, Committee Member
Jorge Osvaldo Sofo, Committee Member

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

open_access
Open Access
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

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

open_access
Open Access
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

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

open_access
Open Access
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