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

open_access
Open Access
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

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

open_access
Open Access
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

4. Testing the Viability of Supercritical Carbon Dioxide as a Fracking Fluid by Computing its Chemical Interaction with Illite

open_access
Open Access
Author:
Ajayi, Oluwaseyi Adebola
Title:
Testing the Viability of Supercritical Carbon Dioxide as a Fracking Fluid by Computing its Chemical Interaction with Illite
Graduate Program:
Geosciences
Keywords:
molecular modeling
fracking
hydraulic fracturing
marcellus shale
supercritical CO2
illite
density functional theory
molecular dynamics
DFT
DFT-MD
scCO2
interfacial tension
interfacial energy
interaction energy
VASP
energy minimization
File:
Download seyi_ajayi_ms_thesis.pdf
Committee Members:
Dr. James Kubicki, Thesis Advisor/Co-Advisor
Dr. Michael Arthur, Committee Member
Dr. Derek Elsworth, Committee Member
Dr. Demian Saffer, Committee Member

5. Molecular Dynamics Simulation of Non-ionized Dipole Gases for Electromagnetic Propulsion

open_access
Open Access
Author:
Contri, Jeffrey
Title:
Molecular Dynamics Simulation of Non-ionized Dipole Gases for Electromagnetic Propulsion
Graduate Program:
Aerospace Engineering
Keywords:
molecular dynamics
simulation
water
electric propulsion
electromagnetic propulsion
Abraham effect
island hopping
File:
Download MS_Thesis_moldyn_-_Draft_5.pdf
Committee Members:
Dr. Michael Micci, Thesis Advisor/Co-Advisor
Dr. Amy Pritchett, Committee Member
Dr. Sven Bilen, Committee Member

6. A Coarse-Grained Molecular Dynamics model of the Mammalian Nuclear Envelope

open_access
Open Access
Author:
Singh, Pranjal
Title:
A Coarse-Grained Molecular Dynamics model of the Mammalian Nuclear Envelope
Graduate Program:
Engineering Science and Mechanics (MS)
Keywords:
nuclear envelope
nuclear lamina
coarse-grained modeling
molecular dynamics
viscoelasticity
File:
Download CGNES-0.8.2.zipDownload Singh2021_MSThesis.pdf
Committee Members:
Sulin Zhang, Thesis Advisor/Co-Advisor
Francesco Costanzo, Committee Member
Albert Segall, Program Head/Chair
Christian Peco, Committee Member
Judith Todd Copley, Committee Member