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Author:

Kamat, Amar

Title:

APPLICATION OF REAXFF BASED REACTIVE MOLECULAR DYNAMICS TO SIMULATE LASER INDUCED INCANDESCENCE OF SOOT AND CHAR OXIDATION

Graduate Program:

Mechanical Engineering

Keywords:

laser induced incandescence
soot
reaxff
molecular dynamics
accommodation coefficients

File:

Download Kamat_Thesis_Feb7.pdf

Committee Members:

Prof Adri Van Duin, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor

Author:

Krishnasamy Bharathi, Arvind

Title:

ANALYSIS OF THE THERMAL PROPERTIES OF ZINC OXIDE USING THE ReaxFF REACTIVE FORCE FIELD

Graduate Program:

Mechanical Engineering

Keywords:

nanowire
Zinc Oxide
ReaxFF

File:

Download Final_Draft.pdf

Committee Members:

Adrianus C Van Duin, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor

Author:

Li, Rong

Title:

Molecular Dynamic Simulation of Aluminum/Water Reaction Using Reactive Force Field

Graduate Program:

Mechanical Engineering

Keywords:

aluminum water reaction
reactive force field

File:

Download Thesis_Rong_Li.pdf

Committee Members:

Clinton Matthew Mench, Thesis Advisor/Co-Advisor
Matthew M Mench, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor

Author:

Singhai, Shashank

Title:

APPLICATION OF THE REAXFF MOLECULAR SIMULATION METHOD FOR INVESTIGATING HYPERGOLICITY OF ENERGETIC IONIC LIQUIDS

Graduate Program:

Mechanical Engineering

Keywords:

ionic liquid
energetic
hypergolic
simulation
Reaxff
molecular dynamics
combustion

File:

Download S_Singhai-MSThesis-Fall2010.pdf

Committee Members:

Prof Adri Van Duin, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor

Author:

Agrawalla, Satyam

Title:

DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD FOR HYDROGEN COMBUSTION

Graduate Program:

Mechanical Engineering

Keywords:

hydrogen combustion
ReaxFF
force field
reaction kinetics

File:

Download Thesis_Masters_Agrawalla_Satyam.pdf

Committee Members:

Prof Adri Van Duin, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor

Author:

Golkaram, Mahdi

Title:

Application of Reactive Molecular Dynamics in Biomaterial Science and Computational Biology

Graduate Program:

Mechanical Engineering

Keywords:

Reactive Molecular Dynamics
Computational Biology
Protein Denaturation
Graphene Oxide Toxicity

File:

Download LKGO.movDownload MY_Thesis_Final.pdf

Committee Members:

Adrianus C Van Duin, Thesis Advisor/Co-Advisor

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:

Burke, Christopher

Title:

Development of a High-Density Initiation Mechanism for Supercritical Nitromethane Decomposition

Graduate Program:

Mechanical Engineering

Keywords:

High pressure
high density
nitromethane
decomposition
initiation
mechanism
chris burke
christopher burke
hydrogen abstraction

File:

Download Thesis_BurkeCN_FormatReviewed.pdf

Committee Members:

Richard A Yetter, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor
Jacqueline Antonia O'Connor, Committee Member
Karen Ann Thole, Program Head/Chair