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Start Over Committee Member Adrianus C Van Duin

1. Hydrocarbon Conversion Catalysis on Ceria-based Mixed Metal Oxides

open_access
Open Access
Author:
Mayernick, Adam David
Title:
Hydrocarbon Conversion Catalysis on Ceria-based Mixed Metal Oxides
Graduate Program:
Chemical Engineering
Keywords:
Density Functional Theory
Palladium
Catalysis
Ceria
Hydrocarbon Oxidation
File:
Download MAYERNICK_PHDTHESIS.pdf
Committee Members:
Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Kristen Ann Fichthorn, Committee Member
Robert Martin Rioux Jr., Committee Member
Adrianus C Van Duin, Committee Member

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

open_access
Open Access
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

4. ROLES OF ZEOLITE SUPPORT AND NOBLE METAL IN SULFUR-TOLERANT CATALYST FOR LOW TEMPERATURE HYDROGENATION OF AROMATICS

open_access
Open Access
Author:
Kim, Hyun Jae
Title:
ROLES OF ZEOLITE SUPPORT AND NOBLE METAL IN SULFUR-TOLERANT CATALYST FOR LOW TEMPERATURE HYDROGENATION OF AROMATICS
Graduate Program:
Energy and Geo-Environmental Engineering
Keywords:
hydrogenation
sulfur tolerance
catalyst
File:
Download dissertation_Hyun_Jae_Kim.pdf
Committee Members:
Chunshan Song, Dissertation Advisor/Co-Advisor
Chunshan Song, Committee Chair/Co-Chair
Yaw D Yeboah, Committee Member
Yongsheng Chen, Committee Member
Adrianus C Van Duin, Committee Member

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

open_access
Open Access
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

7. Development of a Kinetic Particle-based Method to Model the Multi-scale Physics of Expanding Flows

open_access
Open Access
Author:
Kumar, Rakesh
Title:
Development of a Kinetic Particle-based Method to Model the Multi-scale Physics of Expanding Flows
Graduate Program:
Aerospace Engineering
Keywords:
molecular dynamics
DSMC-ESBGK hybrid method
Particle-particle hybrid scheme
homogeneous condensation modeling
File:
Download DissertationRK.pdf
Committee Members:
Prof Deborah A Levin, Dissertation Advisor/Co-Advisor
Deborah A Levin, Committee Chair/Co-Chair
Philip John Morris, Committee Member
Barbara Jane Garrison, Committee Member
Adrianus C Van Duin, Committee Member

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

open_access
Open Access
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

10. PHOTOINDUCED ACTIVATION OF CO2 ON TiO2 SURFACES: QUANTUM CHEMICAL MODELING OF GROUND AND EXCITED STATES, AND IN SITU EPR STUDIES

open_access
Open Access
Author:
Indrakanti, Venkata Pradeep
Title:
PHOTOINDUCED ACTIVATION OF CO2 ON TiO2 SURFACES: QUANTUM CHEMICAL MODELING OF GROUND AND EXCITED STATES, AND IN SITU EPR STUDIES
Graduate Program:
Energy and Geo-Environmental Engineering
Keywords:
quantum calculations
DFT
CO2 activation
photocatalytic reduction of CO2
anatase
TiO2
CO2 utilization
File:
Download Pradeep_Thesis_Vita.pdf
Committee Members:
Harold Harris Schobert, Dissertation Advisor/Co-Advisor
Harold Harris Schobert, Committee Chair/Co-Chair
James David Kubicki, Committee Chair/Co-Chair
Chunshan Song, Committee Member
Kwadwo Osseo Asare, Committee Member
Adrianus C Van Duin, Committee Member

11. Thermal Conductivity and Multiferroics Of Electroactive polymers and Polymer Composites

open_access
Open Access
Author:
Jin, Jiezhu
Title:
Thermal Conductivity and Multiferroics Of Electroactive polymers and Polymer Composites
Graduate Program:
Materials Science and Engineering
Keywords:
thermal conductivity
conducting polymer
multiferroic
piezoelectric
PVDF-based polymer
File:
Download Jiezhu_Jin_Final_Dissertation.pdf
Committee Members:
Md Amanul Haque, Dissertation Advisor/Co-Advisor
Qing Wang, Dissertation Advisor/Co-Advisor
Ralph H Colby, Committee Member
Adrianus C Van Duin, Committee Member

12. Processing Energetic Materials with Supercritical Fluid Precipitation Techniques

open_access
Open Access
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

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

open_access
Open Access
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

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

open_access
Open Access
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

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

open_access
Open Access
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

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

open_access
Open Access
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

17. Structure and combustion reactivity of inertinite-rich and vitrinite rich South African coal chars: quantification of the structural factors contributing to reactivity differences

open_access
Open Access
Author:
Louw, Enette
Title:
Structure and combustion reactivity of inertinite-rich and vitrinite rich South African coal chars: quantification of the structural factors contributing to reactivity differences
Graduate Program:
Energy and Mineral Engineering
Keywords:
Coal
char
reactivity
structure
molecular modeling
South Africa
File:
Download Final_Thesis_Enette_22July.pdf
Committee Members:
Jonathan P Mathews, Dissertation Advisor/Co-Advisor
Jonathan P Mathews, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Member
Sarma V Pisupati, Committee Member
Semih Eser, Committee Member

18. The effect of hydrocarbon structure on nickel catalyst deactivation in steam reforming of hexane and benzene

open_access
Open Access
Author:
Kim, Kyungsoo
Title:
The effect of hydrocarbon structure on nickel catalyst deactivation in steam reforming of hexane and benzene
Graduate Program:
Energy and Mineral Engineering
Keywords:
steam reforming
catalyst
deactivation
hydrocarbon
hexane
benzene
nickel
XANES
File:
Download Thesis_KyungsooKim_FINAL.pdf
Committee Members:
Yongsheng Chen, Dissertation Advisor/Co-Advisor
Yongsheng Chen, Committee Chair/Co-Chair
Caroline Elaine Clifford, Committee Member
Semih Eser, Committee Member
Chunshan Song, Committee Member
Turgay Ertekin, Committee Member
Adrianus C Van Duin, Special Member

19. Monte Carlo simulations of enzyme catalyzed single and multistep reactions

open_access
Open Access
Author:
Nangia, Shivangi
Title:
Monte Carlo simulations of enzyme catalyzed single and multistep reactions
Graduate Program:
Chemistry
Keywords:
Monte Carlo
enzyme catalyzed reactions
activation energy
temperature
diffusion
colocalization
File:
Download Shivangi_Nangia_dissertation_final.pdf
Committee Members:
James Bernhard Anderson, Dissertation Advisor/Co-Advisor
Mark Maroncelli, Committee Member
Lasse Jensen, Committee Member
Adrianus C Van Duin, Committee Member

20. Molecular Dynamics Investigations of Energetic Cluster Bombardment of Metal-organic Interfaces and Organic Solids

open_access
Open Access
Author:
Kennedy, Paul Earl
Title:
Molecular Dynamics Investigations of Energetic Cluster Bombardment of Metal-organic Interfaces and Organic Solids
Graduate Program:
Chemistry
Keywords:
molecular dynamics simulations
MD
cluster bombardment
C60
secondary ion mass spectrometry
SIMS
File:
Download Thesis_Paul_Kennedy_Final.pdf
Committee Members:
Barbara Jane Garrison, Committee Chair/Co-Chair
Lasse Jensen, Committee Member
Adrianus C Van Duin, Committee Member
Nicholas Winograd, Committee Member
Barbara Jane Garrison, Dissertation Advisor/Co-Advisor

21. 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

22. experimental studies on condensed-phase interactions of hypergolic propellants

open_access
Open Access
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

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

open_access
Open Access
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

24. Multiscale Chemo-mechanical Mechanics of High-capacity Anode Materials in Lithium-ion Nano-batteries

open_access
Open Access
Author:
Yang, Hui
Title:
Multiscale Chemo-mechanical Mechanics of High-capacity Anode Materials in Lithium-ion Nano-batteries
Graduate Program:
Engineering Science and Mechanics
Keywords:
Lithium-ion battery
Anode materials
Chemomechanical modeling
Diffusion
Orientation-dependent interfacial mobility
Fracture
File:
Download MULTISCALE_CHEMO-MECHANICAL_MECHANICS_OF_HIGH-CAPACITY_ANODE_MATERIALS_IN_LITHIUM-ION_NANO-BATTERIES.pdf
Committee Members:
Sulin Zhang, Dissertation Advisor/Co-Advisor
Sulin Zhang, Committee Chair/Co-Chair
Charles E Bakis, Committee Member
Long Qing Chen, Committee Member
Adrianus C Van Duin, Committee Member

26. Development of Structure-property Relationships for Intrinsically Microporous Polymers through Molecular Simulations

open_access
Open Access
Author:
Hart, Kyle E
Title:
Development of Structure-property Relationships for Intrinsically Microporous Polymers through Molecular Simulations
Graduate Program:
Materials Science and Engineering
Keywords:
Molecular Simulation
Polymers of intrinsic microporosity
carbon dioxide adsorption
gas separation
PIMs
File:
Download Hart-Dissertation.pdf
Committee Members:
Coray M Colina, Dissertation Advisor/Co-Advisor
William George Noid, Committee Member
James Patrick Runt, Committee Member
Adrianus C Van Duin, Committee Member

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

open_access
Open Access
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

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

open_access
Open Access
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

29. Cleanup of Biomass Gasification Effluent Using M-doped Ceria Catalysts

open_access
Open Access
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

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

open_access
Open Access
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

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

open_access
Open Access
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

32. Improved Molecular Collision Models for Nonequilibrium Rarefied Gases

open_access
Open Access
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

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

open_access
Open Access
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

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

open_access
Open Access
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

35. 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

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

open_access
Open Access
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

37. Energetic Intermetallic Materials Formed by Cold Spray

open_access
Open Access
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

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

open_access
Open Access
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

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

open_access
Open Access
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

40. Modeling of Energy Transfer in Hypersonic Shocks using High Fidelity Models

open_access
Open Access
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

41. Kinetic Modeling and Sensitivity Analysis of Plasma-assisted Combustion

open_access
Open Access
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

42. Describing the Electronic Structure of Molecules on Metal Surfaces

open_access
Open Access
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

43. Development of a ReaxFF reactive force field for silicon/oxygen/hydrogen/fluorine interactions and applications to hydroxylation and friction.

open_access
Open Access
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

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

open_access
Open Access
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

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

open_access
Open Access
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

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

open_access
Open Access
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

47. INTERPRETING THE SPECTRAL SIGNATURES OF SURFACE-ENHANCED RAMAN SCATTERING

open_access
Open Access
Author:
Chulhai, Dhabih Vishaal
Title:
INTERPRETING THE SPECTRAL SIGNATURES OF SURFACE-ENHANCED RAMAN SCATTERING
Graduate Program:
Chemistry
Keywords:
Spectroscopy
Surface Enhancement
Raman
SERS
Field Gradients
Plasmon
Nanoparticles
TERS
DFT
Subsystem DFT
Frozen Density Embedding
TDDFT
Density Functional Theory
File:
Download DhabihChulhai-PSUThesis.pdf
Committee Members:
Lasse Jensen, Dissertation Advisor/Co-Advisor
Lasse Jensen, Committee Chair/Co-Chair
Miriam Arak Freedman, Committee Member
William George Noid, Committee Member
Adrianus C Van Duin, Outside Member

48. 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

49. Multi-scale Atomistic Modeling for Electrocatalytic Applications

open_access
Open Access
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

50. Theory of Thermodynamics and Kinetics of Benzene Adsorption on Ag(111)

open_access
Open Access
Author:
Mubin, Shafat A
Title:
Theory of Thermodynamics and Kinetics of Benzene Adsorption on Ag(111)
Graduate Program:
Physics
Keywords:
Benzene
Monolayer
Desorption
Accelerated MD
Bond-boost Method
Force-field
Order-disorder
Ag(111)
TPD
Substrate-mediated Interaction
Molecular Dynamics
Surface Defects
File:
Download Mubin-Dissertation_13Dec16.pdf
Committee Members:
Kristen Ann Fichthorn, Dissertation Advisor/Co-Advisor
Kristen Ann Fichthorn, Committee Chair/Co-Chair
Milton Walter Cole, Committee Member
Jorge Osvaldo Sofo, Committee Member
Adrianus C Van Duin, Outside Member

51. A two-step CO<sub>2</sub> laser-sustained plasma nitriding process for deep-case hardening of commercially pure titanium

open_access
Open Access
Author:
Kamat, Amar
Title:
A two-step CO<sub>2</sub> laser-sustained plasma nitriding process for deep-case hardening of commercially pure titanium
Graduate Program:
Engineering Science
Keywords:
titanium
laser-sustained plasma
laser nitriding
case hardening
wear resistance
laser materials processing
File:
Download Kamat_dissertation.pdf
Committee Members:
Judith Todd Copley, Dissertation Advisor/Co-Advisor
Judith Todd Copley, Committee Chair/Co-Chair
Stephen M Copley, Committee Member
Albert Eliot Segall, Committee Member
Fan-Bill B Cheung, Outside Member
Adrianus C Van Duin, Outside Member

52. Modeling Pt and Catalyst Layer Degradation in Polymer Electrolyte Fuel Cells

open_access
Open Access
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

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

open_access
Open Access
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

54. Computational Rational Design of High-performance Multi-component Catalysts

open_access
Open Access
Author:
Kumar, Gaurav
Title:
Computational Rational Design of High-performance Multi-component Catalysts
Graduate Program:
Chemical Engineering
Keywords:
heterogeneous catalysis
bifunctionality
metal-oxide
metal support interaction
self-assembled monolayers
volcano limitation
File:
Download Dissertation_Gaurav_Kumar_Dec17.pdf
Committee Members:
Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Kristen Ann Fichthorn, Committee Member
Robert Martin Rioux Jr., Committee Member
Adrianus C Van Duin, Outside Member
J. Will Medlin, Special Member

55. Probing monocrystalline and multiply-twinned nanocrystal growth from thermodynamic and kinetic perspectives

open_access
Open Access
Author:
Qi, Xin
Title:
Probing monocrystalline and multiply-twinned nanocrystal growth from thermodynamic and kinetic perspectives
Graduate Program:
Chemical Engineering
Keywords:
Ag
nanocrystal growth
MD simulation
Theory
thermodynamics
kinetics
File:
Download XinQi_Dissertation.pdf
Committee Members:
Kristen Ann Fichthorn, Dissertation Advisor/Co-Advisor
Kristen Ann Fichthorn, Committee Chair/Co-Chair
Michael John Janik, Committee Member
Adrianus C Van Duin, Committee Member
Seong Han Kim, Outside Member

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

open_access
Open Access
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

57. A surface science perspective of the usable strength of glass

open_access
Open Access
Author:
Sheth, Nisha Sanjay
Title:
A surface science perspective of the usable strength of glass
Graduate Program:
Materials Science and Engineering
Keywords:
glass
surface science
surface characterization
mechanical properties of materials
File:
Download Dissertation_nss4_shk1_jcm1_cgp1.pdf
Committee Members:
Seong Han Kim, Dissertation Advisor/Co-Advisor
Seong Han Kim, Committee Chair/Co-Chair
Carlo G. Pantano, Committee Member
John C Mauro, Committee Member
Adrianus C Van Duin, Outside Member

58. DEVELOPMENT OF STABLE HIGH-CAPACITY SILICON-BASED ANODE AND LITHIUM METAL ANODE FOR LITHIUM-ION BATTERY

open_access
Open Access
Author:
Huang, Qingquan
Title:
DEVELOPMENT OF STABLE HIGH-CAPACITY SILICON-BASED ANODE AND LITHIUM METAL ANODE FOR LITHIUM-ION BATTERY
Graduate Program:
Materials Science and Engineering
Keywords:
lithium-ion battery
silicon anode
lithium metal anode
gel polymer electrolyte
File:
Download PHD_dissertation_of_Qingquan_Huang_V7.pdf
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
Long-Qing Chen, Outside Member

59. Multi-Scale Investigations in Soot Formation and Chemical Vapor Deposition

open_access
Open Access
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

60. THERMAL DECOMPOSITION MECHANISM OF AQUEOUS HYDROXYLAMMONIUM NITRATE

open_access
Open Access
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

61. THERMODYNAMIC MODELING AND MECHANICAL PROPERTIES MODELING OF LONG PERIODIC STACKING ORDERED (LPSO) PHASES

open_access
Open Access
Author:
Kim, Hongyeun
Title:
THERMODYNAMIC MODELING AND MECHANICAL PROPERTIES MODELING OF LONG PERIODIC STACKING ORDERED (LPSO) PHASES
Graduate Program:
Materials Science and Engineering
Keywords:
LPSO
Hardness model
Hall-Petch
File:
Download Hongyeun-Thesis-V11.pdf
Committee Members:
Zi-Kui Liu, Dissertation Advisor/Co-Advisor
Zi-Kui Liu, Committee Chair/Co-Chair
Ismaila Dabo, Committee Member
Hojong Kim, Committee Member
Adrianus C Van Duin, Outside Member

62. THEORY OF NANOTHREADS: ENUMERATION, STRUCTURE IDENTIFICATION, AND PROPERTIES

open_access
Open Access
Author:
Wang, Tao
Title:
THEORY OF NANOTHREADS: ENUMERATION, STRUCTURE IDENTIFICATION, AND PROPERTIES
Graduate Program:
Physics
Keywords:
Nanothreads
Density Functional Theory
Enumeration
Structure Identification
Solid State NMR
File:
Download Dissertation_TaoWang.pdf
Committee Members:
Vincent H.Crespi, Dissertation Advisor/Co-Advisor
Vincent Henry Crespi, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Member
John V Badding, Committee Member
Adrianus C Van Duin, Outside Member

63. A Dual Potential Approach for Modeling Structure and Energetics with Coarse-Grained Models

open_access
Open Access
Author:
Lebold, Kathryn
Title:
A Dual Potential Approach for Modeling Structure and Energetics with Coarse-Grained Models
Graduate Program:
Chemistry
Keywords:
coarse-graining
dual-potential
transferability
representability
thermodynamics
File:
Download Lebold-Dissertation.pdf
Committee Members:
Will Noid, Dissertation Advisor/Co-Advisor
Will Noid, Committee Chair/Co-Chair
Lasse Jensen, Committee Member
Mark Maroncelli, Committee Member
Adrianus C Van Duin, Outside Member

64. MECHANOCHEMISTRY OF ADSORBED MOLECULES AT TRIBOLOGICAL INTERFACES

open_access
Open Access
Author:
He, Xin
Title:
MECHANOCHEMISTRY OF ADSORBED MOLECULES AT TRIBOLOGICAL INTERFACES
Graduate Program:
Chemical Engineering
Keywords:
tribology; lubrication; mechanochemistry; surface science
File:
Download Thesis_Xin_He_revised.pdf
Committee Members:
Seong Han Kim, Dissertation Advisor/Co-Advisor
Seong Han Kim, Committee Chair/Co-Chair
Xueyi Zhang, Committee Member
Themis Matsoukas, Committee Member
Adrianus C Van Duin, Outside Member
Seong Han Kim, Program Head/Chair

65. MULTISCALE MODELING OF LITHIUM METAL ANODE FOR NEXT-GENERATION BATTERY DESIGN

open_access
Open Access
Author:
Liu, Zhe
Title:
MULTISCALE MODELING OF LITHIUM METAL ANODE FOR NEXT-GENERATION BATTERY DESIGN
Graduate Program:
Materials Science and Engineering
Keywords:
Lithium ion battery
Lithium metal anode
Dendrite growth
Phase-field modeling
Electrodeposition
Density functional theory
File:
Download Zhe_Liu_PhD_Dissertation_Final.pdf
Committee Members:
Long-Qing Chen, Dissertation Advisor/Co-Advisor
Long-Qing Chen, Committee Chair/Co-Chair
Chao-Yang Wang, Committee Member
Ismaila Dabo, Committee Member
Adrianus C Van Duin, Outside Member
John C Mauro, Program Head/Chair

66. Processing of two-dimensional molybdenum disulfdie: oxidation, etching, and deposition on the basal plane for novel nanofabrication processes

open_access
Open Access
Author:
Walter, Timothy Noah
Title:
Processing of two-dimensional molybdenum disulfdie: oxidation, etching, and deposition on the basal plane for novel nanofabrication processes
Graduate Program:
Materials Science and Engineering
Keywords:
MoS2
contact engineering
oxidation
ALD
nanofabrication
File:
Download TNW_Dissertation_final.pdf
Committee Members:
Suzanne E Mohney, Dissertation Advisor/Co-Advisor
Suzanne E Mohney, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Member
Saptarshi Das, Outside Member
Thomas Nelson Jackson, Committee Member
John C Mauro, Program Head/Chair

67. Heating Response Study of Aluminum Nanoparticles with Molecular Dynamics Simulations

open_access
Open Access
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

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

open_access
Open Access
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

69. ReaxFF reactive force field investigations in combustion and nascent soot formation

open_access
Open Access
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

70. 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

open_access
Open Access
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

71. UNDERSTANDING GROWTH MECHANISM OF COPPER NANOWIRE AND APPLICATION OF MACHINE LEARNING TO CHARACTERIZE SILVER NANOCLUSTERS

open_access
Open Access
Author:
Phul, Saksham
Title:
UNDERSTANDING GROWTH MECHANISM OF COPPER NANOWIRE AND APPLICATION OF MACHINE LEARNING TO CHARACTERIZE SILVER NANOCLUSTERS
Graduate Program:
Chemical Engineering
Keywords:
Nanowire
Machine learning
Molecular Dynamics
Nanotechnology
Nanoclusters
Kinetic
Markov chain
Nanocrystal
Copper
Silver
File:
Download Machine_learning_data.csvDownload thesis_complete_pdf.pdf
Committee Members:
Kristen Fichthorn, Thesis Advisor/Co-Advisor
Ali Borhan, Committee Member
Phillip E Savage, Program Head/Chair
Adrianus C Van Duin, Committee Member

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

open_access
Open Access
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

73. Multi-stimuli Effects on Thin Films and Devices

open_access
Open Access
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

74. Mixed Osmolyte Effects in Solution and Air/Water Interface

open_access
Open Access
Author:
Bian, Yujia
Title:
Mixed Osmolyte Effects in Solution and Air/Water Interface
Graduate Program:
Chemistry
Keywords:
osmolyte
surface tension
simple toy model
protein folding
File:
Download Master_s_thesis_Yujia_final.pdf
Committee Members:
William George Noid, Thesis Advisor/Co-Advisor
Paul S Cremer, Committee Member
Xin Zhang, Committee Member
Adrianus C Van Duin, Committee Member
Philip C Bevilacqua, Program Head/Chair

75. The Acetophenone Radical Anion: A Computational Investigation of Preferred Geometries

open_access
Open Access
Author:
Burgess, Maximiliano
Title:
The Acetophenone Radical Anion: A Computational Investigation of Preferred Geometries
Graduate Program:
Materials Science and Engineering
Keywords:
Acetophenone
Crosslinked polyethylene (XLPE)
DFT
Molecular dynamics
Reactive force fields
High-voltage cables
File:
Download BurgessM_Thesis_Final_Submission.pdf
Committee Members:
Ismaila Dabo, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor
Michael T Lanagan, Committee Member
John C Mauro, Program Head/Chair

76. Development of Integration Techniques for Semiempirical Quantum Chemistry Methods and Density Functional Theory

open_access
Open Access
Author:
Peels, Mieke
Title:
Development of Integration Techniques for Semiempirical Quantum Chemistry Methods and Density Functional Theory
Graduate Program:
Chemistry
Keywords:
quantum chemistry
theoretical chemistry
density functional theory
File:
Download Mieke_Peels_Dissertation_-_Final_Submission.pdf
Committee Members:
Gerald Knizia, Dissertation Advisor/Co-Advisor
Gerald Knizia, Committee Chair/Co-Chair
Benjamin James Lear, Committee Member
Lasse Jensen, Committee Member
Adrianus C Van Duin, Outside Member
Philip C Bevilacqua, Program Head/Chair

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

open_access
Open Access
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

78. ENABLING SAFE AND HIGH-ENERGY DENSITY ALL SOLID-STATE SULFUR BATTERIES

restricted
Restricted
Author:
Alzahrani, Atif
Title:
ENABLING SAFE AND HIGH-ENERGY DENSITY ALL SOLID-STATE SULFUR BATTERIES
Graduate Program:
Materials Science and Engineering
Keywords:
Li-ion battery
Li-S battery
Solid-state electrolyte
Solid-state battery
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
Long-Qing Chen, Outside Member
John C Mauro, Program Head/Chair

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

restricted
Restricted
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

80. Tuning metal-support interaction for catalysis at multi-component interfaces

open_access
Open Access
Author:
Deo, Shyam
Title:
Tuning metal-support interaction for catalysis at multi-component interfaces
Graduate Program:
Chemical Engineering
Keywords:
Biomass hyrdodeoxygenation
renewable fuels
Single atom catalysis
File:
Download Deo_Shyam_Thesis.pdf
Committee Members:
Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Robert Rioux, Committee Member
Chunshan Song, Committee Member
Adrianus C Van Duin, Outside Member
Phillip E Savage, Program Head/Chair

81. Processing and Characterization of Crosslinked Polyethylene for Insulation Material of High Voltage Power Cables

open_access
Open Access
Author:
Hamedi, Hossein
Title:
Processing and Characterization of Crosslinked Polyethylene for Insulation Material of High Voltage Power Cables
Graduate Program:
Chemical Engineering
Keywords:
High Voltage Power Cable
Crosslinked Polyethylene
Crosslinking Byproducts
FTIR Chemical Mapping
Field-Assisted Transport
Electrical Conduction
File:
Download Hamedi_Dissertation_12012020.pdf
Committee Members:
Michael T Lanagan, Dissertation Advisor/Co-Advisor
Seong Han Kim, Committee Chair/Co-Chair
Michael T Lanagan, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Member
Ramakrishnan Rajagopalan, Outside Member
W. H. Hunter Woodward, Special Member
Amira Barhoumi Meddeb, Special Member
Seong Han Kim, Program Head/Chair