eTD Explore

Open Access

Author:: Motevalian, Seyed Pouria
Title:: Simulations of Reactive Species Transport in the Respiratory Tract
Graduate Program:: Chemical Engineering
Keywords:: Dosimetry Modeling
Computational Fluid Dynamics
Mass Trasnport
Respiratory Tract
File:: Download PhD_Thesis_Seyed_Pouria_Motevalian.pdf
Committee Members:: Ali Borhan, Dissertation Advisor/Co-Advisor
Ali Borhan, Committee Chair/Co-Chair
Kristen Ann Fichthorn, Committee Member
James Ultman, Committee Member
Rebecca Bascom, Outside Member

Open Access

Author:: Marker, Cassie Lou
Title:: Development of a knowledge base of Ti-alloys from first-principles and thermodynamic modeling
Graduate Program:: Materials Science and Engineering
Keywords:: Titanium
CALPHAD
DFT
Biomaterials
first-principles
thermodynamics
mechanical properties
File:: Download Cassie_Marker-Dissertation_final.pdf
Committee Members:: Zi-Kui Liu, Dissertation Advisor/Co-Advisor
Zi-Kui Liu, Committee Chair/Co-Chair
Allison Michelle Beese, Committee Member
Susan B Sinnott, Committee Member
Kristen Ann Fichthorn, Outside Member
Michael Manley, Special Member

Open Access

Author:: Zhang, Wenlin
Title:: Predicting molecular properties and phase behaviors for conjugated polymers
Graduate Program:: Chemical Engineering
Keywords:: Conjugated Polymers
Molecular Simulations
File:: Download WenlinZhang_Dissertation.pdf
Committee Members:: Scott Thomas Milner, Dissertation Advisor/Co-Advisor
Scott Thomas Milner, Committee Chair/Co-Chair
Enrique Daniel Gomez, Committee Member
Kristen Ann Fichthorn, Committee Member
William George Noid, Outside Member

Open Access

Author:: Zhou, Yuxing
Title:: LIQUID TO SOLID WITHOUT ORDER: HINDERED MOTION IN GLASSY MATERIALS
Graduate Program:: Chemical Engineering
Keywords:: glass transition
colloidal glasses
polymer glasses
simulation
structure and dynamics
File:: Download YuxingZhou-Dissertation_final.pdf
Committee Members:: Scott Thomas Milner, Dissertation Advisor/Co-Advisor
Scott Thomas Milner, Committee Chair/Co-Chair
Kristen Ann Fichthorn, Committee Member
Ralph H Colby, Committee Member
William George Noid, Outside Member

Open Access

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

Open Access

Author:: Kumar, Gaurav
Title:: Computational Rational Design of High-performance Multi-component Catalysts
Graduate Program:: Chemical Engineering
Keywords:: heterogeneous catalysis
bifunctionality
metal-oxide
metal support interaction
self-assembled monolayers
volcano limitation
File:: Download Dissertation_Gaurav_Kumar_Dec17.pdf
Committee Members:: Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Kristen Ann Fichthorn, Committee Member
Robert Martin Rioux Jr., Committee Member
Adrianus C Van Duin, Outside Member
J. Will Medlin, Special Member

Search