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Author:

Zhu, Wenbo

Title:

Atomistic-Level Investigation for Selected Metal-based Catalytic Reactions Utilizing the REAXFF Reactive Force Field

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF
Molecular Dynamics Simulation
Energy Production

File:

Download PhD_Dissertation_Wenbo_Zhu_final_version.pdf

Committee Members:

Yuan Xuan, Major Field Member
Adri van Duin, Chair & Dissertation Advisor
Richard Yetter, Major Field Member
Chunshan Song, Outside Unit & Field Member
Daniel Connell Haworth, Professor in Charge/Director of Graduate Studies

Author:

Lele, Aditya

Title:

STUDY OF REACTION DRIVEN PROCESSES USING MOLECULAR DYNAMICS: APPLICATIONS OF REAXFF FOR COMBUSTION CHEMISTRY AND MATERIAL SYNTHESIS

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF
Molecular Dynamics
Combustion
2D-materials
Biofuels
CVD
Material synthesis
hBN
soot
pyrolysis

File:

Download Thesis_aditya_lele.pdf

Committee Members:

Jacqueline O'Connor, Major Field Member
Randy Vander Wal, Outside Unit & Field Member
Yuan Xuan, Major Field Member
Adri van Duin, Chair, Minor Member & Dissertation Advisor
Daniel Connell Haworth, Program Head/Chair

Author:

Chatterjee, Tanusree

Title:

Chemical kinetic investigation of the thermal decomposition of energetic materials: ammonia borane, ammonium perchlorate & hmx-tagzt

Graduate Program:

Mechanical Engineering

Keywords:

Ammonia borane
Quantum mechanics
Hydrogen release
Reaction pathway
perchloric acid
oxygen release
numerical simulation
HMX
TAGzT
TGA
FTIR
thermal decomposition
nitramine-based energetic materials

File:

Download Tanusree_Chatterjee_Dissertation_final2.pdf

Committee Members:

Stefan Thynell, Dissertation Advisor/Co-Advisor
Stefan Thynell, Committee Chair/Co-Chair
Adri van Duin, Committee Member
Jacqueline O’Connor, Committee Member
Joseph F. Horn, Outside Member
Daniel Connell Haworth, Program Head/Chair

Author:

Ganeshan, Karthik

Title:

Modeling and understanding surface/electrolyte interactions in MXene supercapacitors

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

Energy storage
Supercapacitors
ReaxFF
Atomic-scale simulations
Finite Element Method
Boltzmann Transport Equation
Rarefied flow
MXene
Birnessite
Nuclear Quantum Effects
Path-Integral Molecular Dynamics

File:

Download Dissertation_v1.4.14.pdf

Committee Members:

Bladimir Ramos Alvarado, Major Field Member
Donghai Wang, Major Field Member
Ismaila Dabo, Outside Unit, Field & Minor Member
David Williams, Co-Chair & Dissertation Advisor
Daniel Connell Haworth, Professor in Charge/Director of Graduate Studies
Adri van Duin, Co-Chair & Dissertation Advisor

Author:

Akbarian, Dooman

Title:

Development and application of the ReaxFF reactive force field method to ferroelectrics and crosslinked polyethylene

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF
Molecular Dynamics
Ferroelectrics
Crosslinked polyethylene

File:

Download Ph.D._Dissertation_-_Dooman_Akbarian-Final_Version.pdf

Committee Members:

Michael Lanagan, Outside Unit & Field Member
Reuben Kraft, Minor Field Member
Adri van Duin, Chair & Dissertation Advisor
Richard Yetter, Major Field Member
Daniel Connell Haworth, Program Head/Chair

Author:

Damirchi, Behzad

Title:

Development and Application of the ReaxFF Reactive Force Field in Carbon Nanotube - Polymer Materials

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF Reactive Force Field
Carbon Nanotube - Polymer Material
Molecular Dynamics Simulations
Flattened Carbon Nanotube
Polyaramid-Carbon Nanotube

File:

Download PhD_Dissertation_-_Behzad_Damirchi_-_Final_Version.pdf

Committee Members:

Michael Lanagan, Outside Unit & Field Member
Bladimir Ramos Alvarado, Major Field Member
Reuben Kraft, Major Field Member
Adri van Duin, Chair & Dissertation Advisor
Daniel Connell Haworth, Program Head/Chair