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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:

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:

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

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:

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

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

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