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Author:

Krishnasamy Bharathi, Arvind

Title:

ANALYSIS OF THE THERMAL PROPERTIES OF ZINC OXIDE USING THE ReaxFF REACTIVE FORCE FIELD

Graduate Program:

Mechanical Engineering

Keywords:

nanowire
Zinc Oxide
ReaxFF

File:

Download Final_Draft.pdf

Committee Members:

Adrianus C Van Duin, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor

Author:

Agrawalla, Satyam

Title:

DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD FOR HYDROGEN COMBUSTION

Graduate Program:

Mechanical Engineering

Keywords:

hydrogen combustion
ReaxFF
force field
reaction kinetics

File:

Download Thesis_Masters_Agrawalla_Satyam.pdf

Committee Members:

Prof Adri Van Duin, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor

Author:

Castro Marcano, Fidel

Title:

Improved generation of large-scale atomistic representations and pyrolysis/combustion simulations of Illinois coal and coal char using the Reaxff reactive force field

Graduate Program:

Energy and Mineral Engineering

Keywords:

coal structure
coal pyrolysis
char combustion
molecular modeling
ReaxFF
reactive molecular dynamics

File:

Download Fidel_Castro_Doctoral_Dissertation_corrected.pdf

Committee Members:

Jonathan P Mathews, Dissertation Advisor/Co-Advisor
Jonathan P Mathews, Committee Chair/Co-Chair
Ljubisa R Radovic, Committee Member
Caroline Elaine Clifford, Committee Member
Robert John Santoro, Committee Member
Adrianus C Van Duin, Committee Member

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

Author:

Mehta, Neil Anil

Title:

Fiber-optic recession embedded in a Tps material

Graduate Program:

Aerospace Engineering

Keywords:

ReaxFF
GASP
Re-entry
Silica Fiber
Fiber melting

File:

Download thesis_neil.pdf

Committee Members:

Dr Deborah Levin, Thesis Advisor/Co-Advisor

Author:

Goverapet Srinivasan, Sriram

Title:

Hyperthermal Oxidation and Pyrolysis of Carbon based Materials: Chemistry and Dynamics using the Reaxff Reactive Force Field

Graduate Program:

Mechanical Engineering

Keywords:

ReaxFF
Graphite oxidation
Diamond oxidation
Fullerene fragmentation
Gas surface interaction
hyperthermal etching

File:

Download Sriram_thesis.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Zoubeida Ounaies, Committee Member
Randy Lee Vander Wal, Committee Member
Lasse Jensen, Committee Member

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:

Senftle, Thomas Patrick

Title:

Development of Multi-scale Computational Methods for Modeling Phase Formation in Pd-Based Catalysts

Graduate Program:

Chemical Engineering

Keywords:

Catalysis
DFT
ReaxFF
Palladium
Ceria

File:

Download Senftle_Dissertation_Final.pdf

Committee Members:

Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Chair/Co-Chair
Robert Martin Rioux Jr., Committee Member
Scott Thomas Milner, Committee Member

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

Author:

Jo, Gunwoo

Title:

PROTON HOPPING IN A SINGLE LAYER WATER BETWEEN MXENE LAYERS USING REAXFF MD SIMULATION

Graduate Program:

Mechanical Engineering

Keywords:

MXenes
ReaxFF
Proton hopping
Diffusion constant
MD simulation

File:

Download Master_Thesis_Gunwoo_Jo.pdf

Committee Members:

Adri van Duin, Thesis Advisor/Co-Advisor
Donghai Wang, Committee Member

Author:

Ashraf, Chowdhury Mahbub

Title:

DEVELOPMENT AND APPLICATIONS OF REAXFF REACTIVE FORCE FIELD SIMULATIONS IN COMBUSTION: FROM KINETICS TO DYNAMICS

Graduate Program:

Mechanical Engineering

Keywords:

Molecular dynamics
ReaxFF
Combustion
Chemical Kinetics
Pyrolysis
Oxidation

File:

Download dissertation_Chowdhury.pdf

Committee Members:

Prof. Adri van Duin, Dissertation Advisor/Co-Advisor
Prof. Adri van Duin, Committee Chair/Co-Chair
Prof. Richard Yetter, Committee Member
Prof. Jacqueline O'Connor, Committee Member
Prof. Lasse Jensen, 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

Author:

Sengul, Mert Yigit

Title:

ATOMISTIC LEVEL INVESTIGATION OF DISSOLUTION, PRECIPITATION AND SURFACE DIFFUSION DYNAMICS AT THE AQUEOUS INTERFACES USING REAXFF AND APPLICATION OF DEEP LEARNING TO FORCE FIELD PARAMETERIZATION

Graduate Program:

Materials Science and Engineering

Keywords:

Cold Sintering Process
ReaxFF
Aqueous Interfaces
Deep Learning
Machine Learning
Molecular Dynamics
Surface Diffusion
Langmuir Model

File:

Download Sengul_MY_Dissertation_MatSE.pdf

Committee Members:

Clive A Randall, Dissertation Advisor/Co-Advisor
Clive A. Randall, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Chair/Co-Chair
Ismaila Dabo, Committee Member
Enrique Daniel Gomez, Outside Member
Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
John C Mauro, Program Head/Chair

Author:

Hahn, Seung Ho

Title:

Atomistic-simulations of Silicate Glasses: Surface Water Reaction and Mechanochemical Wear Process

Graduate Program:

Mechanical Engineering

Keywords:

ReaxFF
Molecular Dynamics
Silicate Glass
Glass Surface
Mechanochemical Wear
Water Reaction

File:

Download PhD-Dissertation_Final_SeungHoHAHN.pdf

Committee Members:

Adri C.T. van Duin, Dissertation Advisor/Co-Advisor
Adri C.T. van Duin, Committee Chair/Co-Chair
Seong H. Kim, Committee Member
M. Amanul Haque, Committee Member
Susan B. Sinnott, Outside Member
Daniel Connell Haworth, Program Head/Chair

Author:

Zhu, Wenbo

Title:

Atomistic-Level Investigation for Selected Metal-based Catalytic Reactions Utilizing the REAXFF Reactive Force Field

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF
Molecular Dynamics Simulation
Energy Production

File:

Download PhD_Dissertation_Wenbo_Zhu_final_version.pdf

Committee Members:

Yuan Xuan, Major Field Member
Adri van Duin, Chair & Dissertation Advisor
Richard Yetter, Major Field Member
Chunshan Song, Outside Unit & Field Member
Daniel Connell Haworth, Professor in Charge/Director of Graduate Studies

Author:

Rajabpour, Siavash

Title:

EXPERIMENTAL AND COMPUTATIONAL STUDY OF TUNABLE 2-DIMENSIONAL GROUP-III ALLOYS AND CARBON FIBERS

Graduate Program:

Chemical Engineering (PHD)

Keywords:

2D Materials
Intercalation
Carbon Fibers
ReaxFF

File:

Download Siavash__Dissertation_Feb18.pdf

Committee Members:

Mauricio Terrones, Outside Unit Member
Joshua Robinson, Co-Chair, Outside Field Member & Dissertation Advisor
Raymond Schaak, Major Field Member
Michael Janik, Major Field Member
Adri van Duin, Co-Chair & Dissertation Advisor
Seong H. Kim, Professor in Charge/Director of Graduate Studies

Author:

Lele, Aditya

Title:

STUDY OF REACTION DRIVEN PROCESSES USING MOLECULAR DYNAMICS: APPLICATIONS OF REAXFF FOR COMBUSTION CHEMISTRY AND MATERIAL SYNTHESIS

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF
Molecular Dynamics
Combustion
2D-materials
Biofuels
CVD
Material synthesis
hBN
soot
pyrolysis

File:

Download Thesis_aditya_lele.pdf

Committee Members:

Jacqueline O'Connor, Major Field Member
Randy Vander Wal, Outside Unit & Field Member
Yuan Xuan, Major Field Member
Adri van Duin, Chair, Minor Member & Dissertation Advisor
Daniel Connell Haworth, Program Head/Chair

Author:

Gao, Yawei

Title:

Atomistic-level Study of Additive Manufacturing Processes and of Polyvinylidene Fluoride Condensed-phase Behavior

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF
Additive Manufacturing
PVDF

File:

Login to Download

Committee Members:

Zi-Kui Liu, Outside Unit & Field Member
Guhaprasanna Manogharan, Major Field Member
Adri van Duin, Chair & Dissertation Advisor
Richard Yetter, Major Field Member
Daniel Haworth, Professor in Charge/Director of Graduate Studies

Author:

Evangelisti, Benjamin

Title:

Development of an e-ReaxFF Potential for Silver Metal

Graduate Program:

Chemistry (PHD)

Keywords:

e-Reaxff
ReaxFF
Reactive Force Field
Empirical Force Field
Silver Metal
Molecular Dynamics
Polyvinylidene Fluoride
PVDF

File:

Download Benjamin_Evangelisti_PhD_thesis_3-23-23.pdf

Committee Members:

William Noid, Co-Chair of Committee
Gerald Knizia, Major Field Member
Lasse Jensen, Major Field Member
Philip Bevilacqua, Program Head/Chair
Kristen Fichthorn, Outside Unit & Field Member
Adri van Duin, Co-Chair & Dissertation Advisor

Author:

Akbari Roshan, Kamyar

Title:

Development And Application Of A ReaxFF Reactive Force Field For Copper And Copper Oxide Interactions With Silicon Via Neural Network Based Parameterization Methods

Graduate Program:

Electrical Engineering (PHD)

Keywords:

ReaxFF
Force Field Developement
INDEEDopt
Optimization
Molecular Dynamics
Deep Learning
Neural Network Inversion

File:

Download Kamyar_Akbari_Roshan_-_Thesis.pdf

Committee Members:

David Miller, Co-Chair & Dissertation Advisor
Abhronil Sengupta, Major Field Member
Saptarshi Das, Outside Unit & Field Member
Seyedehaida Ebrahimi, Major Field Member
Adri van Duin, Co-Chair & Dissertation Advisor
Madhavan Swaminathan, Program Head/Chair

Author:

Fazlioglu Yalcin, Benazir

Title:

Elucidating the Growth Kinetics of Hybrid Molecular Beam Epitaxy: An Experimental and Computational Approach

Graduate Program:

Materials Science and Engineering (PHD)

Keywords:

hybrid molecular beam epitaxy
thin films
oxide
ReaxFF
metal organics
thermogravimetric analysis
chalcogenide

File:

Login to Download

Committee Members:

John Mauro, Program Head/Chair
Venkatraman Gopalan, Major Field Member
Sahin Ozdemir, Outside Unit & Field Member
Roman Engel-Herbert, Special Member
Jon-Paul Maria, Major Field Member
Adri van Duin, Chair & Dissertation Advisor

Author:

Schulze, Jessica

Title:

Investigation of organic materials in electrolyte solutions using reactive molecular dynamics with applications in hydrogels, cryo-EM, and planetary science

Graduate Program:

Chemistry (PHD)

Keywords:

ReaxFF
MD
poly(vinyl alcohol)
Enceladus
cryo-EM
mechanical properties
water-electrolyte
computations
chemistry

File:

Login to Download

Committee Members:

C Okafor, Major Field Member
Susan Sinnott, Major & Minor Field Member
Susan Hafenstein, Outside Unit & Field Member
Adri van Duin, Chair, Minor Member & Dissertation Advisor
Philip Bevilacqua, Program Head/Chair

Author:

Penrod, Katheryn Anne

Title:

Developing eReaxFF Force Fields for Peroxide and Radical Chemistry in the Contexts of Polymer Dielectric Breakdown and Oxidative Damage Induced by Reactive Oxygen Species

Graduate Program:

Chemistry (PHD)

Keywords:

ReaxFF
eReaxFF
MD
polymer
dielectric
power cable
ROS
DNA
oxidation
redox
radical
peroxide
chemistry
simulation

File:

Download KAP_Dissertation_Final.pdf

Committee Members:

Benjamin Lear, Major Field Member
Gerald Knizia, Co-Chair & Dissertation Advisor
Edward O'Brien, Major Field Member
Adri van Duin, Co-Chair & Dissertation Advisor
Philip Bevilacqua, Program Head/Chair
Kristen Fichthorn, Outside Unit, Field & Minor Member

Author:

Ganeshan, Karthik

Title:

Modeling and understanding surface/electrolyte interactions in MXene supercapacitors

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

Energy storage
Supercapacitors
ReaxFF
Atomic-scale simulations
Finite Element Method
Boltzmann Transport Equation
Rarefied flow
MXene
Birnessite
Nuclear Quantum Effects
Path-Integral Molecular Dynamics

File:

Download Dissertation_v1.4.14.pdf

Committee Members:

Bladimir Ramos Alvarado, Major Field Member
Donghai Wang, Major Field Member
Ismaila Dabo, Outside Unit, Field & Minor Member
David Williams, Co-Chair & Dissertation Advisor
Daniel Connell Haworth, Professor in Charge/Director of Graduate Studies
Adri van Duin, Co-Chair & Dissertation Advisor

Author:

Akbarian, Dooman

Title:

Development and application of the ReaxFF reactive force field method to ferroelectrics and crosslinked polyethylene

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF
Molecular Dynamics
Ferroelectrics
Crosslinked polyethylene

File:

Download Ph.D._Dissertation_-_Dooman_Akbarian-Final_Version.pdf

Committee Members:

Michael Lanagan, Outside Unit & Field Member
Reuben Kraft, Minor Field Member
Adri van Duin, Chair & Dissertation Advisor
Richard Yetter, Major Field Member
Daniel Connell Haworth, Program Head/Chair

Author:

Hossain, Md Jamil

Title:

Reaxff And eReaxff Reactive Force Field Development And Applications To Energy Storage Interfaces

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF
eReaxFF
Reactive Force Field
Reactive Molecular Dynamics
Computational Chemistry
Energy Storage
Interfaces
Lithium ion Battery
Solid Electrolyte Interphase
Solid Oxide
Electrocatalysis
graphene
Electron Conduction
Accelerated Molecular Dynamics
Parallel Replica Dynamics
Collective Variable Hyperdynamics

File:

Download PhD_Dissertation_Md_Jamil_Hossain.pdf

Committee Members:

Donghai Wang, Major Field Member
Chao-Yang Wang, Major Field Member
Michael Janik, Outside Unit & Field Member
Adri van Duin, Chair & Dissertation Advisor
Daniel Haworth, Professor in Charge/Director of Graduate Studies