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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

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:

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:

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:

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:

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:

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:

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

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

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:

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:

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