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Author:

Kamat, Amar

Title:

APPLICATION OF REAXFF BASED REACTIVE MOLECULAR DYNAMICS TO SIMULATE LASER INDUCED INCANDESCENCE OF SOOT AND CHAR OXIDATION

Graduate Program:

Mechanical Engineering

Keywords:

laser induced incandescence
soot
reaxff
molecular dynamics
accommodation coefficients

File:

Download Kamat_Thesis_Feb7.pdf

Committee Members:

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

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:

Manoharan, Mohan Prasad

Title:

Influence of Strain on the Physical Properties of Materials at the Nanoscale

Graduate Program:

Mechanical Engineering

Keywords:

Nanoscale
multi domain coupling
size effect
thermal conductivity
electrical conductivity
bandgap
crystallization

File:

Download Manoharan_999805608.pdf

Committee Members:

Md Amanul Haque, Dissertation Advisor/Co-Advisor
Aman Haque, Committee Chair/Co-Chair
Alok Sinha, Committee Member
Adrianus C Van Duin, Committee Member
Jun Huang, Committee Member

Author:

Li, Rong

Title:

Molecular Dynamic Simulation of Aluminum/Water Reaction Using Reactive Force Field

Graduate Program:

Mechanical Engineering

Keywords:

aluminum water reaction
reactive force field

File:

Download Thesis_Rong_Li.pdf

Committee Members:

Clinton Matthew Mench, Thesis Advisor/Co-Advisor
Matthew M Mench, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor

Author:

Singhai, Shashank

Title:

APPLICATION OF THE REAXFF MOLECULAR SIMULATION METHOD FOR INVESTIGATING HYPERGOLICITY OF ENERGETIC IONIC LIQUIDS

Graduate Program:

Mechanical Engineering

Keywords:

ionic liquid
energetic
hypergolic
simulation
Reaxff
molecular dynamics
combustion

File:

Download S_Singhai-MSThesis-Fall2010.pdf

Committee Members:

Prof Adri 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:

Essel, Jonathan Thomas

Title:

Processing Energetic Materials with Supercritical Fluid Precipitation Techniques

Graduate Program:

Mechanical Engineering

Keywords:

energetic materials
supercritical fluids
nanotechnology
RESS process

File:

Download Jonathan_Essel_Final_Thesis__all_color__with_vita.pdf

Committee Members:

Kenneth K Kuo, Dissertation Advisor/Co-Advisor
Kenneth K Kuo, Committee Chair/Co-Chair
James Hansell Adair, Committee Member
Richard A Yetter, Committee Member
Stefan Thynell, Committee Member
Adrianus C Van Duin, Committee Member

Author:

Joshi, Kaushik

Title:

Development and application of Reaxff reactive force field for hydrocarbon cracking on an aluminosilicate zeolite catalyst

Graduate Program:

Mechanical Engineering

Keywords:

molecular dynamics
reactive force field
hydrocarbon cracking

File:

Download Kaushik_Thesis.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Richard A Yetter, Committee Member
Md Amanul Haque, Committee Member
Michael John Janik, Committee Member

Author:

Peluso, Stephen

Title:

An Experimental Study of Flame Response Mechanisms in a Lean-premixed Gas Turbine Combustor

Graduate Program:

Mechanical Engineering

Keywords:

combustion instability
flame response
flame dynamics
flame transfer function
flame response mechanisms
gas turbine

File:

Download Stephen_Peluso.pdf.pdf

Committee Members:

Domenic Adam Santavicca, Dissertation Advisor/Co-Advisor
Domenic Adam Santavicca, Committee Chair/Co-Chair
Robert John Santoro, Committee Member
Stephen R Turns, Committee Member
Adrianus C Van Duin, Committee Member
Randy Lee Vander Wal, Committee Member

Author:

Zheng, Lijuan

Title:

Computational Exploration of High Power Operation in Porous Flow Field Polymer Electrolyte Fuel Cells with a Validated Model

Graduate Program:

Mechanical Engineering

Keywords:

polymer electrolyte fuel cell
porous flow field
multi-phase model
high power density operation
anode dry-out
net water drag

File:

Download Final_Dissertation_03_05_2013.pdf

Committee Members:

Matthew M Mench, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Chair/Co-Chair
Jack Brenizer Jr., Committee Member
John Michael Regan, 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:

Wang, Shiqing

Title:

experimental studies on condensed-phase interactions of hypergolic propellants

Graduate Program:

Mechanical Engineering

Keywords:

Hypergolic propellant; Monomethylhydrazine; Tetramethylethylened

File:

Download Shiqing_Wangs_PhD_Thesis.pdf

Committee Members:

Stefan Thynell, Dissertation Advisor/Co-Advisor
Richard A Yetter, Committee Member
Adrianus C Van Duin, Committee Member
James Hansell Adair, Committee Member

Author:

Xu, Tianren

Title:

development of high-energy cathode materials for lithium-sulfur batteries

Graduate Program:

Mechanical Engineering

Keywords:

rechargeable batteries
lithium sulfur batteries
porous carbon
adsorption
nanostructures

File:

Download TianrenXu_dessertation_submission.pdf

Committee Members:

Donghai Wang, Dissertation Advisor/Co-Advisor
Christopher Rahn, Committee Member
Adrianus C Van Duin, Committee Member
Qing Wang, Committee Member

Author:

Golkaram, Mahdi

Title:

Application of Reactive Molecular Dynamics in Biomaterial Science and Computational Biology

Graduate Program:

Mechanical Engineering

Keywords:

Reactive Molecular Dynamics
Computational Biology
Protein Denaturation
Graphene Oxide Toxicity

File:

Download LKGO.movDownload MY_Thesis_Final.pdf

Committee Members:

Adrianus C Van Duin, Thesis Advisor/Co-Advisor

Author:

Rygg, Alex Dale

Title:

The Hydrodynamics and Transport Phenomena of Olfaction in the Hammerhead Shark (sphyrna tudes): Implications for Bio-inspired Chemical Sensing

Graduate Program:

Mechanical Engineering

Keywords:

Olfaction
Computational Fluid Dynamics
Mass Transport
Chemical Sensing
Hammerhead Shark

File:

Download AlexRygg_Dissertation.pdf

Committee Members:

Brent Craven, Dissertation Advisor/Co-Advisor
Brent Craven, Committee Chair/Co-Chair
Eric Paterson, Committee Chair/Co-Chair
John Michael Cimbala, Committee Member
Robert Francis Kunz, Committee Member
Gary Stuart Settles, Committee Member
Adrianus C Van Duin, Committee Member

Author:

Verners, Osvalds

Title:

Molecular dynamics analysis of oxidation, segregation and stress corrosion failures of refractory alloys

Graduate Program:

Mechanical Engineering

Keywords:

oxidation
segregation
stress corrosion cracking
hydrogen embrittlement
alloys

File:

Download dissertation_Verners.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Chair/Co-Chair
Md Amanul Haque, Committee Member
Zoubeida Ounaies, Committee Member
Sulin Zhang, Committee Member

Author:

Hatzell, Marta Catherine

Title:

Electrochemical Energy Generation from Natural and Synthetic Salinity Gradients using Reverse Electrodialysis and Capacitive Mixing

Graduate Program:

Mechanical Engineering

Keywords:

Salinity Gradient Energy
Reverse Electrodialysis
Capacitive Mixing
Electrochemical Conversion
Hydrogen
Capacitor

File:

Download MartaHatzell_Dissertation08042014.pdf

Committee Members:

Bruce Ernest Logan, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Member
Chao Yang Wang, Committee Member
Michael Anthony Hickner, Committee Member

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:

Dean, Steven Wesley

Title:

Energetic Intermetallic Materials Formed by Cold Spray

Graduate Program:

Mechanical Engineering

Keywords:

Cold Spray
Intermetallic
Energetic Material
Nickel
Aluminum
Combustion Synthesis
Additive Manufacturing

File:

Download SWD_Dissertation.pdf

Committee Members:

Richard A Yetter, Dissertation Advisor/Co-Advisor
Stephen R Turns, Committee Member
Adrianus C Van Duin, Committee Member
James Hansell Adair, Committee Member
Timothy John Eden, Special Member

Author:

Togai, Kuninori

Title:

Kinetic Modeling and Sensitivity Analysis of Plasma-assisted Combustion

Graduate Program:

Mechanical Engineering

Keywords:

plasma-assisted combustion
low-temperature combustion
chemical kinetics
plasma chemistry
nonequilibrium plasma

File:

Download Dissertation_Togai.pdf

Committee Members:

Richard A Yetter, Dissertation Advisor/Co-Advisor
Richard A Yetter, Committee Chair/Co-Chair
Thomas Litzinger, Committee Member
Adrianus C Van Duin, Committee Member
Randy Lee Vander Wal, 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:

Sim, Hyung Sub

Title:

Understanding the role of multifunctional nanoengineered particulate additives on supercritical pyrolysis and combustion of hydrocarbon fuels/propellants

Graduate Program:

Mechanical Engineering

Keywords:

Supercritical Pyrolysis
Supercritical Combustion
Particulate Fuel Additives
Graphene
Platinum Nanoparticles
Hydrocarbons

File:

Download Hyung_Sub_Sim_-_Final_PhD_Thesis_May_2016.pdf

Committee Members:

Richard A Yetter, Dissertation Advisor/Co-Advisor
Richard A Yetter, Committee Chair/Co-Chair
Domenic Adam Santavicca, Committee Member
Adrianus C Van Duin, Committee Member
Robert Martin Rioux Jr., Committee 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:

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:

Li, Yubai

Title:

Modeling Pt and Catalyst Layer Degradation in Polymer Electrolyte Fuel Cells

Graduate Program:

Mechanical Engineering

Keywords:

Polymer Electrolyte Fuel Cells
Durability
Catalyst Degradation

File:

Download Yubai_Dissertation_Submission.pdf

Committee Members:

Chao-Yang Wang, Dissertation Advisor/Co-Advisor
Chao-Yang Wang, Committee Chair/Co-Chair
Donghai Wang, Committee Member
Adrianus C Van Duin, Committee Member
Michael John Janik, Outside Member

Author:

Yu, Zhaoxin

Title:

DEVELOPMENT OF ADVANCED ANODE MATERIALS AND SOLID-STATE ELECTROLYTES FOR SODIUM-ION BATTERY

Graduate Program:

Mechanical Engineering

Keywords:

Sodium ion battery
red phosphorus
solid state electrolyte
solid state battery
anode

File:

Download Ph.D_Thesis-Zhaoxin_Yu_final.pdf

Committee Members:

Donghai Wang, Dissertation Advisor/Co-Advisor
Donghai Wang, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Member
Zi-Kui Liu, Committee Member
Thomas E Mallouk, Outside Member
Sulin Zhang, Outside Member

Author:

Hudson, Robert Benjamin

Title:

Vibration of Carbon Nanotubes with Defects and Their Composites: Reduced-Order Model and Damping

Graduate Program:

Mechanical Engineering

Keywords:

carbon nanotube
defect
vibration
phonon
composite
order reduction

File:

Download Hudson_Robert_Dissertation.pdf

Committee Members:

Alok Sinha, Dissertation Advisor/Co-Advisor
Alok Sinha, Committee Chair/Co-Chair
Reuben H Kraft, Committee Member
Adrianus C Van Duin, Committee Member
Mauricio Terrones Maldonado, Outside Member

Author:

Jain, Abhishek

Title:

Multi-Scale Investigations in Soot Formation and Chemical Vapor Deposition

Graduate Program:

Mechanical Engineering

Keywords:

Multi-scale
Soot formation
Chemical Vapor Deposition
simulation
nanomaterials

File:

Download AJ-Dissertation.pdf

Committee Members:

Yuan Xuan, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Chair/Co-Chair
Daniel Connell Haworth, Committee Member
Richard A Yetter, Committee Member
Michael John Janik, Outside Member

Author:

Zhang, Kaiqiang

Title:

THERMAL DECOMPOSITION MECHANISM OF AQUEOUS HYDROXYLAMMONIUM NITRATE

Graduate Program:

Mechanical Engineering

Keywords:

Energetic Material
Computational Chemistry
Molecular Dynamics
Hydroxylammonium Nitrate
Thermal Decomposition

File:

Download HAN_decomposition_Dissertation_Kaiqiang_Zhang_V6.pdf

Committee Members:

Stefan Thynell, Dissertation Advisor/Co-Advisor
Stefan Thynell, Committee Chair/Co-Chair
Richard A Yetter, Committee Member
Adrianus C Van Duin, Committee Member
Michael Matthew Micci, Outside Member

Author:

Rocca Bejar, Daniela

Title:

Heating Response Study of Aluminum Nanoparticles with Molecular Dynamics Simulations

Graduate Program:

Mechanical Engineering

Keywords:

reaxff
Energetic materials
Molecular dynamics
Nanoparticle combustion

File:

Download DRB_MS_thesis_2020.pdf

Committee Members:

Bladimir Ramos Alvarado, Thesis Advisor/Co-Advisor
Sean Michael Mcintyre, Committee Member
Karen Ann Thole, Program Head/Chair
Adrianus C Van Duin, Committee Member

Author:

Patidar, Lalit

Title:

Thermal decomposition and combustion of RDX and HMX: Thermolysis experiments and molecular modeling

Graduate Program:

Mechanical Engineering

Keywords:

Energetic Materials
Thermal Decomposition
Combustion
Quantum mechanics

File:

Download Dissertation_LalitPatidar_eTD.pdf

Committee Members:

Stefan Thynell, Dissertation Advisor/Co-Advisor
Stefan Thynell, Committee Chair/Co-Chair
Richard A Yetter, Committee Member
Adrianus C Van Duin, Committee Member
Michael Matthew Micci, Outside Member
Daniel Connell Haworth, Program Head/Chair

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:

Burke, Christopher

Title:

Development of a High-Density Initiation Mechanism for Supercritical Nitromethane Decomposition

Graduate Program:

Mechanical Engineering

Keywords:

High pressure
high density
nitromethane
decomposition
initiation
mechanism
chris burke
christopher burke
hydrogen abstraction

File:

Download Thesis_BurkeCN_FormatReviewed.pdf

Committee Members:

Richard A Yetter, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor
Jacqueline Antonia O'Connor, Committee Member
Karen Ann Thole, Program Head/Chair

Author:

Islam, Md Zahabul

Title:

Multi-stimuli Effects on Thin Films and Devices

Graduate Program:

Mechanical Engineering

Keywords:

Structure-property
External stimuli
Nanoscale
Micro Electro-Mechanical System
Additive manufacturing
Electron wind force
Two-dimensional materials
Crystallinity
In-situ transmission electron microscope
Advanced manufacturing

File:

Download PhD_Dissertation_Zahabul_Islam.pdf

Committee Members:

Md Amanul Haque, Dissertation Advisor/Co-Advisor
Md Amanul Haque, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Member
Daudi Rigenda Waryoba, Committee Member
Douglas Edward Wolfe, Outside Member
Karen Ann Thole, Program Head/Chair

Author:

Khichar, Mayank

Title:

Thermal decomposition and combustion modeling of RDX monopropellant and RDX-TAGzT pseudo-propellant

Graduate Program:

Mechanical Engineering

Keywords:

Thermal decomposition
Combustion
modeling
RDX
TAGzT
Quantum chemical calculation
TGA
DSC
FTIR
Mechanism
Liquid Phase
Diffusion
Deflagration

File:

Download Dissertation_MayankKhichar_eTD.pdf

Committee Members:

Stefan Thynell, Dissertation Advisor/Co-Advisor
Stefan Thynell, Committee Chair/Co-Chair
Richard A Yetter, Committee Member
Adrianus C Van Duin, Committee Member
Robert Graham Melton, Outside Member
Daniel Connell Haworth, Program Head/Chair

Author:

Wang, Daiwei

Title:

Development of materials for all-solid-state lithium-sulfur batteries

Graduate Program:

Mechanical Engineering

Keywords:

Lithium-sulfur battery
All-solid-state battery
Lithium thiophosphate electrolytes

File:

No files available due to restrictions.

Committee Members:

Donghai Wang, Dissertation Advisor/Co-Advisor
Donghai Wang, Committee Chair/Co-Chair
Chao-Yang Wang, Committee Member
Adrianus C Van Duin, Committee Member
Hojong Kim, Outside Member
Daniel Connell Haworth, Program Head/Chair