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

open_access
Open Access
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

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

open_access
Open Access
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

3. Modeling and understanding surface/electrolyte interactions in MXene supercapacitors

open_access
Open Access
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

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

open_access
Open Access
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