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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:

Rahnamoun, Ali

Title:

STUDY OF PERFORMANCE AND CHARACTERISTICS OF MATERIALS UNDER EXTREME ENVIRONMENT USING THE REAXFF REACTIVE MOLECULAR DYNAMICS SIMULATIONS

Graduate Program:

Mechanical Engineering

Keywords:

Molecular Dynamics
ReaxFF
Material Simulation
Extreme Environment

File:

Download thesis_revised_after_defense.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor

Author:

Ostadhossein, Alireza

Title:

REAXFF REACTIVE FORCE-FIELD MODELING OF HIGH-CAPACITY ELECTRODES IN LITHIUM ION BATTERIES AND TWO DIMENSIONAL MATERIALS

Graduate Program:

Engineering Mechanics

Keywords:

Lithium ion Batteries
Two dimensional Materials
Atomistic Simulation
ReaxFF

File:

Download Alireza_Ostadhossein_PhD_thesis_July24_2016.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor

Author:

Hong, Sung Wook

Title:

ATOMISTIC-SCALE INVESTIGATION OF THE GROWTH KINETICS OF ALUMINUM OXIDE LAYERS ON ALUMINUM NANOPARTICLES AND GERMANIUM-BASED SEMICONDUCTORS USING THE REAXFF REACTIVE FORCE FIELD

Graduate Program:

Mechanical Engineering

Keywords:

ReaxFF
Molecular Dynamics Simulations
Aluminum oxide layer
Aluminum nanoparticles
Ge slab

File:

Download Dissertation_SHong_final.pdf

Committee Members:

Adri C.T. van Duin, Dissertation Advisor/Co-Advisor
Adri C.T. van Duin, Committee Chair/Co-Chair
Yuan Xuan, Committee Member
Richard A Yetter, Committee Member
Roman Engel-Herbert, Outside Member

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:

Akhade, Sneha Anil

Title:

Multi-scale Atomistic Modeling for Electrocatalytic Applications

Graduate Program:

Chemical Engineering

Keywords:

electrocatalysis
DFT
ReaxFF
carbon dioxide electroreduction
electrokinetics

File:

Download Sneha_Akhade_PhDdissertation_final.pdf

Committee Members:

Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Phillip E Savage, Committee Member
Scott Thomas Milner, Committee Member
Adrianus C Van Duin, Outside Member
Janna Kay Maranas, Dissertation Advisor/Co-Advisor

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