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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:

Rajabpour, Siavash

Title:

EXPERIMENTAL AND COMPUTATIONAL STUDY OF TUNABLE 2-DIMENSIONAL GROUP-III ALLOYS AND CARBON FIBERS

Graduate Program:

Chemical Engineering (PHD)

Keywords:

2D Materials
Intercalation
Carbon Fibers
ReaxFF

File:

Download Siavash__Dissertation_Feb18.pdf

Committee Members:

Mauricio Terrones, Outside Unit Member
Joshua Robinson, Co-Chair, Outside Field Member & Dissertation Advisor
Raymond Schaak, Major Field Member
Michael Janik, Major Field Member
Adri van Duin, Co-Chair & Dissertation Advisor
Seong H. Kim, 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:

Gao, Yawei

Title:

Atomistic-level Study of Additive Manufacturing Processes and of Polyvinylidene Fluoride Condensed-phase Behavior

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF
Additive Manufacturing
PVDF

File:

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Committee Members:

Zi-Kui Liu, Outside Unit & Field Member
Guhaprasanna Manogharan, Major Field Member
Adri van Duin, Chair & Dissertation Advisor
Richard Yetter, Major Field Member
Daniel Haworth, Professor in Charge/Director of Graduate Studies

Author:

Evangelisti, Benjamin

Title:

Development of an e-ReaxFF Potential for Silver Metal

Graduate Program:

Chemistry (PHD)

Keywords:

e-Reaxff
ReaxFF
Reactive Force Field
Empirical Force Field
Silver Metal
Molecular Dynamics
Polyvinylidene Fluoride
PVDF

File:

Download Benjamin_Evangelisti_PhD_thesis_3-23-23.pdf

Committee Members:

William Noid, Co-Chair of Committee
Gerald Knizia, Major Field Member
Lasse Jensen, Major Field Member
Philip Bevilacqua, Program Head/Chair
Kristen Fichthorn, Outside Unit & Field Member
Adri van Duin, Co-Chair & Dissertation Advisor

Author:

Akbari Roshan, Kamyar

Title:

Development And Application Of A ReaxFF Reactive Force Field For Copper And Copper Oxide Interactions With Silicon Via Neural Network Based Parameterization Methods

Graduate Program:

Electrical Engineering (PHD)

Keywords:

ReaxFF
Force Field Developement
INDEEDopt
Optimization
Molecular Dynamics
Deep Learning
Neural Network Inversion

File:

Download Kamyar_Akbari_Roshan_-_Thesis.pdf

Committee Members:

David Miller, Co-Chair & Dissertation Advisor
Abhronil Sengupta, Major Field Member
Saptarshi Das, Outside Unit & Field Member
Seyedehaida Ebrahimi, Major Field Member
Adri van Duin, Co-Chair & Dissertation Advisor
Madhavan Swaminathan, Program Head/Chair

Author:

Fazlioglu Yalcin, Benazir

Title:

Elucidating the Growth Kinetics of Hybrid Molecular Beam Epitaxy: An Experimental and Computational Approach

Graduate Program:

Materials Science and Engineering (PHD)

Keywords:

hybrid molecular beam epitaxy
thin films
oxide
ReaxFF
metal organics
thermogravimetric analysis
chalcogenide

File:

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Committee Members:

John Mauro, Program Head/Chair
Venkatraman Gopalan, Major Field Member
Sahin Ozdemir, Outside Unit & Field Member
Roman Engel-Herbert, Special Member
Jon-Paul Maria, Major Field Member
Adri van Duin, Chair & Dissertation Advisor

Author:

Schulze, Jessica

Title:

Investigation of organic materials in electrolyte solutions using reactive molecular dynamics with applications in hydrogels, cryo-EM, and planetary science

Graduate Program:

Chemistry (PHD)

Keywords:

ReaxFF
MD
poly(vinyl alcohol)
Enceladus
cryo-EM
mechanical properties
water-electrolyte
computations
chemistry

File:

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Committee Members:

C Okafor, Major Field Member
Susan Sinnott, Major & Minor Field Member
Susan Hafenstein, Outside Unit & Field Member
Adri van Duin, Chair, Minor Member & Dissertation Advisor
Philip Bevilacqua, Program Head/Chair

Author:

Penrod, Katheryn Anne

Title:

Developing eReaxFF Force Fields for Peroxide and Radical Chemistry in the Contexts of Polymer Dielectric Breakdown and Oxidative Damage Induced by Reactive Oxygen Species

Graduate Program:

Chemistry (PHD)

Keywords:

ReaxFF
eReaxFF
MD
polymer
dielectric
power cable
ROS
DNA
oxidation
redox
radical
peroxide
chemistry
simulation

File:

Download KAP_Dissertation_Final.pdf

Committee Members:

Benjamin Lear, Major Field Member
Gerald Knizia, Co-Chair & Dissertation Advisor
Edward O'Brien, Major Field Member
Adri van Duin, Co-Chair & Dissertation Advisor
Philip Bevilacqua, Program Head/Chair
Kristen Fichthorn, Outside Unit, Field & Minor Member

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