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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

Author:

Dellostritto, Mark Joseph

Title:

MODELLING THE STRUCTURE AND DYNAMICS OF H-BOND NETWORKS AT OXIDE-WATER INTERFACES: FROM NEUTRON SPECTROSCOPY TO SUM FREQUENCY GENERATION

Graduate Program:

Physics

Keywords:

water
oxide
molecular dynamics
sum frequency generation
hydrogen bond
network
neutron
polarizability
density functional theory

File:

Download Thesis_mjd1056_Final.pdf

Committee Members:

Jorge Sofo, Dissertation Advisor/Co-Advisor
Jorge Sofo, Committee Chair/Co-Chair
Milton Cole, Committee Member
Mauricio Terrones, Committee Member
Lasse Jensen, Outside Member

Author:

Liu, Shih Hsien

Title:

Shape-Selective Syntheses of Gold and Copper Nanostructures: Insights from Density-Functional Theory and Molecular Dynamics

Graduate Program:

Chemical Engineering

Keywords:

hexadecylamine
copper
nanostructure
force field
molecular dynamics
hexadecylamine
copper
nanostructure
density-functional theory
force field
molecular dynamics
polyvinylpyrrolidone
gold
reconstruction

File:

Download Shih-Hsien_Liu_Dissertation.pdf

Committee Members:

Kristen Ann Fichthorn, Dissertation Advisor/Co-Advisor
Kristen Ann Fichthorn, Committee Chair/Co-Chair
Michael John Janik, Committee Member
Robert Martin Rioux Jr., Committee Member
Raymond Edward Schaak, Outside Member

Author:

Schantz, Allen Benjamin

Title:

Analysis of Biomimetic Block Copolymer Membranes Used for Protein Incorporation

Graduate Program:

Chemical Engineering

Keywords:

biomimetic membranes
membrane proteins
molecular dynamics
neutron scattering
reverse osmosis
detergent dialysis

File:

Download Thesis_11142017.pdf

Committee Members:

Manish Kumar, Dissertation Advisor/Co-Advisor
Manish Kumar, Committee Chair/Co-Chair
Janna Kay Maranas, Committee Member
Scott Thomas Milner, Committee Member
Robert John Hickey III, Outside Member

Author:

Chen, Qin

Title:

Mesomorphic Phase Transitions in Semicrystalline Polymers

Graduate Program:

Chemical Engineering

Keywords:

Crystallization
polyethylene
polypropylene
strobl
rotator phase
nucleation
mesomorphic phase
molecular dynamics

File:

Download QinChen-Dissertation.pdf

Committee Members:

Scott Thomas Milner, Dissertation Advisor/Co-Advisor
Scott Thomas Milner, Committee Chair/Co-Chair
Enrique Daniel Gomez, Committee Member
Janna Kay Maranas, Committee Member
Robert John Hickey III, Outside Member