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Author:

Watts, Heath Donald

Title:

Application of density functional theory calculations to elucidate the structure of lignin linkages and the intermolecular interactions among proxies of lignin, hemicellulose, and cellulose

Graduate Program:

Geosciences

Keywords:

lignin
DFT
density functional theory
GIAO
NMR
coniferyl alcohol
biofuels

File:

Download HWatts_dissertation_complete.pdf

Committee Members:

James David Kubicki, Dissertation Advisor/Co-Advisor
Katherine Haines Freeman, Committee Member
Jennifer Macalady, Committee Member
Ming Tien, Committee Member

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