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Author:

Ashraf, Chowdhury Mahbub

Title:

DEVELOPMENT AND APPLICATIONS OF REAXFF REACTIVE FORCE FIELD SIMULATIONS IN COMBUSTION: FROM KINETICS TO DYNAMICS

Graduate Program:

Mechanical Engineering

Keywords:

Molecular dynamics
ReaxFF
Combustion
Chemical Kinetics
Pyrolysis
Oxidation

File:

Download dissertation_Chowdhury.pdf

Committee Members:

Prof. Adri van Duin, Dissertation Advisor/Co-Advisor
Prof. Adri van Duin, Committee Chair/Co-Chair
Prof. Richard Yetter, Committee Member
Prof. Jacqueline O'Connor, Committee Member
Prof. Lasse Jensen, 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:

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:

Tran, Hoang

Title:

Electrocatalysis at the Electrode/Electrolyte Interface: a Multiscale Molecular Model

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Electrocatalysis
Molecular modeling
DFT
Molecular dynamics

File:

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Committee Members:

Robert Rioux, Major Field Member
Scott Milner, Co-Chair & Dissertation Advisor
Ismaila Dabo, Outside Unit & Field Member
Michael Janik, Co-Chair & Dissertation Advisor
Adri van Duin, Major Field Member
Seong Kim, Professor in Charge/Director of Graduate Studies