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1. STRUCTURAL ELUCIDATION, MOLECULAR REPRESENTATION AND SOLVENT INTERACTIONS OF VITRINITE-RICH AND INERTINITE-RICH SOUTH AFRICAN COALS

open_access
Open Access
Author:
Van Niekerk, Daniel
Title:
STRUCTURAL ELUCIDATION, MOLECULAR REPRESENTATION AND SOLVENT INTERACTIONS OF VITRINITE-RICH AND INERTINITE-RICH SOUTH AFRICAN COALS
Graduate Program:
Energy and Geo-Environmental Engineering
Keywords:
coal-to-liquids
solvent extraction
coal
macerals
reflectance
petrography
molecular modeling
File:
Download Daniel_Van_Niekerk_2008_high_quality.pdf
Committee Members:
Jonathan P Mathews, Committee Chair/Co-Chair
Harold Harris Schobert, Committee Member
Caroline Elaine Clifford, Committee Member
Paul C Painter, Committee Member

3. DEVELOPMENT OF A REACTIVE COARSE-GRAINING APPROACH FOR THE UTILITY ENHANCEMENT OF COMPLEX LARGE-SCALE MOLECULAR MODELS OF COAL

open_access
Open Access
Author:
Alvarez Rojas, Yesica E.
Title:
DEVELOPMENT OF A REACTIVE COARSE-GRAINING APPROACH FOR THE UTILITY ENHANCEMENT OF COMPLEX LARGE-SCALE MOLECULAR MODELS OF COAL
Graduate Program:
Energy and Mineral Engineering
Keywords:
pyrolysis
simplification
coarse-graining
molecular modeling
lattice
coal
large scale
biomass
File:
Download Yesica_Alvarez_MS_thesis.pdf
Committee Members:
Jonathan P Mathews, Thesis Advisor/Co-Advisor
Jonathan P Mathews, Thesis Advisor/Co-Advisor

4. Improved generation of large-scale atomistic representations and pyrolysis/combustion simulations of Illinois coal and coal char using the Reaxff reactive force field

open_access
Open Access
Author:
Castro Marcano, Fidel
Title:
Improved generation of large-scale atomistic representations and pyrolysis/combustion simulations of Illinois coal and coal char using the Reaxff reactive force field
Graduate Program:
Energy and Mineral Engineering
Keywords:
coal structure
coal pyrolysis
char combustion
molecular modeling
ReaxFF
reactive molecular dynamics
File:
Download Fidel_Castro_Doctoral_Dissertation_corrected.pdf
Committee Members:
Jonathan P Mathews, Dissertation Advisor/Co-Advisor
Jonathan P Mathews, Committee Chair/Co-Chair
Ljubisa R Radovic, Committee Member
Caroline Elaine Clifford, Committee Member
Robert John Santoro, Committee Member
Adrianus C Van Duin, Committee Member

5. Structure and combustion reactivity of inertinite-rich and vitrinite rich South African coal chars: quantification of the structural factors contributing to reactivity differences

open_access
Open Access
Author:
Louw, Enette
Title:
Structure and combustion reactivity of inertinite-rich and vitrinite rich South African coal chars: quantification of the structural factors contributing to reactivity differences
Graduate Program:
Energy and Mineral Engineering
Keywords:
Coal
char
reactivity
structure
molecular modeling
South Africa
File:
Download Final_Thesis_Enette_22July.pdf
Committee Members:
Jonathan P Mathews, Dissertation Advisor/Co-Advisor
Jonathan P Mathews, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Member
Sarma V Pisupati, Committee Member
Semih Eser, Committee Member

6. Combustion analysis of RDX propellant and novel high-nitrogen propellant ingredients

open_access
Open Access
Author:
Kumbhakarna, Neeraj Ratnakar
Title:
Combustion analysis of RDX propellant and novel high-nitrogen propellant ingredients
Graduate Program:
Mechanical Engineering
Keywords:
RDX
TAGzT
combustion model
confined rapid thermolysis
GA
molecular modeling
reaction mechanism
File:
Download neeraj_k.pdf
Committee Members:
Stefan Thynell, Dissertation Advisor/Co-Advisor
Richard A Yetter, Committee Member
Prof Adri Van Duin, Committee Member
James Hansell Adair, Committee Member

7. 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

8. The Genome's Guardian Angel: A Structural Exploration of p53 in Cancer

restricted_to_institution
Restricted (Penn State Only)
Author:
Solares Bucaro, Maria
Title:
The Genome's Guardian Angel: A Structural Exploration of p53 in Cancer
Graduate Program:
Molecular, Cellular, and Integrative Biosciences (PHD)
Keywords:
p53
tumor suppressor
structural biology
cryo-em
cancer
molecular modeling
File:
Login to Download
Committee Members:
Melissa Rolls, Program Head/Chair
Mark Hedglin, Outside Unit Member
Susan Hafenstein, Major Field Member
Justin Pritchard, Outside Field Member
Deb Kelly, Chair & Dissertation Advisor