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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:

Krcha, Matthew David

Title:

Cleanup of Biomass Gasification Effluent Using M-doped Ceria Catalysts

Graduate Program:

Chemical Engineering

Keywords:

Density Functional Theory
Catalysis
Ceria
Dopant
Hydrocarbon
Sulfur

File:

Download MatthewKrchaDissertation.pdf

Committee Members:

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

Author:

Borner, Arnaud

Title:

Use of Advanced Particle Methods in Modeling Space Propulsion and its Supersonic Expansions

Graduate Program:

Aerospace Engineering

Keywords:

Molecular Dynamics
Water
Electrospray
DSMC
Electric Field
Ionic Liquid
Coarse-Grained

File:

Download AB-Dissertation.pdf

Committee Members:

Deborah A Levin, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Member
Barbara Jane Garrison, Committee Member
Dennis K Mc Laughlin, 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:

Parsons, Neal S

Title:

Improved Molecular Collision Models for Nonequilibrium Rarefied Gases

Graduate Program:

Aerospace Engineering

Keywords:

Rarefied Gases
Direct Simulation Monte Carlo
Nonequilibrium Gases
Reacting Flows
Hypersonics
Planetary Science

File:

Download ParsonsDissertation.pdf

Committee Members:

Deborah A Levin, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Member
Michael Matthew Micci, Committee Member
Michael John Janik, 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:

Huang, Chung-hsuan

Title:

Soot nanostructure evolution from gas turbine engine, premixed and diffusion flame: Equivalence ratio, flame temperature, and fuel dependencies.

Graduate Program:

Energy and Mineral Engineering

Keywords:

Soot nanostructrue
AAFEX II
Premixed flame
diffusion
bunsen
SERDP
ChemKin
fullerenic soot
curvature
cyclopentadiene.

File:

Download 2014-12-1-Final-Chung-Hsuan_Huang_Thesis.1.pdf

Committee Members:

Randy Vander Wal, Dissertation Advisor/Co-Advisor
Randy Vander Wal, Committee Chair/Co-Chair
Andre Louis Boehman, Committee Member
Adrianus C Van Duin, Special Member
Thomas Litzinger, Special 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:

Raju, Muralikrishna

Title:

Applications of Molecular Dynamics, Monte Carlo and Metadynamics Simulations using ReaxFF Reactive Force Fields to Fluid/Solid Interfaces

Graduate Program:

Physics

Keywords:

Computational Chemistry
ReaxFF Reactive Force Fields
Fluid/Solid Interfaces
Titania-Water Interactions
Li/C ReaxFF

File:

Download Muralikrishna_Raju_Dissertation.pdf

Committee Members:

Kristen Ann Fichthorn, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Member
Milton Walter Cole, Committee Member
James David Kubicki, 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:

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:

Gaddam, Chethan Kumar

Title:

Electron Microscopic and Spectroscopic Characterization for Soot Source Differentiation by Laser Derivatization

Graduate Program:

Energy and Mineral Engineering

Keywords:

SSILD
HRTEM
pulsed laser heating
soot source identification
partial graphitization
radial profile analysis

File:

Download Gaddam_Chethan_Dissertation.pdf

Committee Members:

Randy Lee Vander Wal, Dissertation Advisor/Co-Advisor
Randy Lee Vander Wal, Committee Chair/Co-Chair
Andre Louis Boehman, Committee Member
Jonathan P Mathews, Committee Member
Adrianus C Van Duin, Committee Member

Author:

Zhu, Tong

Title:

Modeling of Energy Transfer in Hypersonic Shocks using High Fidelity Models

Graduate Program:

Aerospace Engineering

Keywords:

DIRECT SIMULATION MONTE CARLO
HYPERSONIC SHOCK FLOWS
NONEQUILIBRIUM FLOWS
RADIATION FROM SHOCKS
RELAXATIONS OF NITROGEN

File:

Download Modeling_of_Energy_Transfer_in_Hypersonic_Shocks_using_High_Fidelity_Models.pdf

Committee Members:

Deborah Levin, Dissertation Advisor/Co-Advisor
Deborah Levin, Committee Chair/Co-Chair
Cengiz Camci, Committee Member
Michael Matthew Micci, Committee Member
Adrianus C Van Duin, Committee Member
Marco Panesi, 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:

Moore, Justin Edward

Title:

Describing the Electronic Structure of Molecules on Metal Surfaces

Graduate Program:

Chemistry

Keywords:

Electronic Structure
DFT
SERS
LC Functionals
Orbital Renormalization
QMR

File:

Download JustinMoore-PSUThesis.pdf

Committee Members:

Lasse Jensen, Dissertation Advisor/Co-Advisor
Lasse Jensen, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Member
Benjamin James Lear, Committee Member
Gerald Knizia, 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:

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