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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:

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:

Paniagua Guerra, Luis

Title:

MOLECULAR DYNAMICS INVESTIGATION OF HEAT TRANSFER IN SOLVATED PLASMONIC NANOPARTICLES

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

Molecular Dynamics
Nanoscale Heat Transfer
Gold Nanoparticles
Self-Assembled Monolayers
Solid-Liquid Interfaces

File:

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Committee Members:

Bladimir Ramos Alvarado, Chair & Dissertation Advisor
Adri van Duin, Major Field Member
Robert Kunz, Professor in Charge/Director of Graduate Studies
Daniel Hayes, Outside Unit & Field Member
Linxiao Zhu, Major Field Member

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