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Author:

Kisselev, Alexei M.

Title:

Theoretical and Computer Simulation Insights into Stimuli-Responsive Polymer Systems

Graduate Program:

Physics

Keywords:

solution thermodynamics
aqueous polymer solutions
copolymers
polymer systems
light-responsive
temperature-responsive
stimuli-responsive
phase diagrams
equation of state
hydrogen bonding
molecular dynamics

File:

Download Kisselev-Dissertation.pdf

Committee Members:

Evangelos Manias, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Chair/Co-Chair
Milton Walter Cole, Committee Member
Leonid Berlyand, Committee Member

Author:

Smiley Jr., Edward J

Title:

MOLECULAR DYNAMICS SIMULATIONS OF ATOMIC AND CLUSTER BOMBARDED SURFACES

Graduate Program:

Chemistry

Keywords:

molecular dynamics
secondary ion mass spectrometry
cluster
C60

File:

Download 11-04-06Thesis.pdf

Committee Members:

Nicholas Winograd, Committee Chair/Co-Chair
Barbara Jane Garrison, Committee Chair/Co-Chair
Peter C Jurs, Committee Member
Vincent Henry Crespi, Committee Member

Author:

Muddana, Hari Shankar

Title:

Molecular scale spectroscopy and simulation of stressed lipid bilayers

Graduate Program:

Bioengineering

Keywords:

lipid bilayers
molecular dynamics
fluorescence spectroscopy
membranes

File:

Download Muddana_Dissertation.pdf

Committee Members:

Peter J Butler, Dissertation Advisor/Co-Advisor
Peter J Butler, Committee Chair/Co-Chair
William O Hancock, Committee Member
Cheng Dong, Committee Member
Sulin Zhang, Committee Member

Author:

Ryan, Kathleen Elizabeth

Title:

Molecular Dynamics Simulations of Energetic Particle Bombardment of Molecular Solids

Graduate Program:

Chemistry

Keywords:

particle bombardment
simulations
molecular dynamics
secondary ion mass spectrometry
SIMS

File:

Download KERyanThesis6-24-09.pdf

Committee Members:

Barbara Jane Garrison, Dissertation Advisor/Co-Advisor
Barbara Jane Garrison, Committee Chair/Co-Chair
Sharon Hammes Schiffer, Committee Member
Nicholas Winograd, Committee Member
Deborah A Levin, Committee Member

Author:

Veeraraghavan, Narayanan

Title:

CATALYTIC AND STRUCTURAL ROLES OF NUCLEOBASES AND METAL IONS IN SMALL RIBOZYMES: NEW INSIGHTS FROM CALCULATIONS AND COMPARISON TO EXPERIMENTS

Graduate Program:

Integrative Biosciences

Keywords:

NLPB
reverse GU wobble
wobble
ribozyme
RNA
molecular dynamics
HDV

File:

Download NVeeraraghavan-eTD.pdf

Committee Members:

Prof Sharon Hammes Schiffer, Dissertation Advisor/Co-Advisor
Philip C. Bevilacqua, Committee Chair/Co-Chair
Sharon Hammes Schiffer, Committee Chair/Co-Chair
William George Noid, Committee Member
Andrey S Krasilnikov, Committee Member
Reka Z Albert, Committee Member

Author:

Andia, Pedro C.

Title:

Mechanical Properties of Particle Systems Using a Molecular Dynamics Approach Inspired by Continuum Homogenization

Graduate Program:

Engineering Science and Mechanics

Keywords:

multi-scale materials modeling
molecular dynamics
continuum mechanics
homogenization theory
effective stress
effective strain

File:

Download PCA-Dissertation.pdf

Committee Members:

Francesco Costanzo, Committee Chair/Co-Chair
Gary L Gray, Committee Chair/Co-Chair
Lawrence H Friedman, Committee Member
Russell Messier, Committee Member
Andrew Leonard Belmonte, Committee Member

Author:

Conforti, Patrick F

Title:

Molecular dynamics simulations of laser ablation of polymers

Graduate Program:

Chemistry

Keywords:

molecular dynamics
laser ablation
polymethyl methacrylate
photochemistry

File:

Download pconforti_thesis.pdf

Committee Members:

Barbara Jane Garrison, Committee Chair/Co-Chair
Mark Maroncelli, Committee Member
Albert Welford Castleman Jr., Committee Member
Vincent Henry Crespi, Committee Member

Author:

Miron, Radu Alexandru

Title:

A journey across time scales: accelerated atomistic simulation of surface growth

Graduate Program:

Physics

Keywords:

molecular dynamics
simulation
accelerated
surface
growth
heteroepitaxy
small barrier
parallel

File:

Download althesis.pdf

Committee Members:

Kristen Ann Fichthorn, Committee Chair/Co-Chair
Milton Walter Cole, Committee Member
Vincent Henry Crespi, Committee Member
Janna Kay Maranas, Committee Member
Jayant Banavar, Committee Member

Author:

Gullapalli, Ramachandra Rao

Title:

Integrated experimental, computational and theoretical methods to study the molecular dynamics of lipid membranes.

Graduate Program:

Bioengineering

Keywords:

fluorescence correlation spectroscopy
lipid membranes
molecular dynamics
lipid diffusion

File:

Download Rama_Dissertation_final.pdf

Committee Members:

Peter J Butler, Committee Chair/Co-Chair
Melik C Demirel, Committee Chair/Co-Chair
William O Hancock, Committee Member
Zhiwen Liu, Committee Member

Author:

Kumar, Rakesh

Title:

Development of a Kinetic Particle-based Method to Model the Multi-scale Physics of Expanding Flows

Graduate Program:

Aerospace Engineering

Keywords:

molecular dynamics
DSMC-ESBGK hybrid method
Particle-particle hybrid scheme
homogeneous condensation modeling

File:

Download DissertationRK.pdf

Committee Members:

Prof Deborah A Levin, Dissertation Advisor/Co-Advisor
Deborah A Levin, Committee Chair/Co-Chair
Philip John Morris, Committee Member
Barbara Jane Garrison, Committee Member
Adrianus C Van Duin, Committee Member

Author:

Kuppa, Vikram Krishna

Title:

POLY(ETHYLENE OXIDE)/lAYERED-INORGANIC NANOCOMPOSITES: A MOLECULAR MODELING PERSPECTIVE

Graduate Program:

Materials Science and Engineering

Keywords:

polymer science
polymer physics
nanotechnology
polymer nanocomposites
computer simulations
molecular dynamics
behavior in extremen confinements

File:

Download VKKthesis.pdf

Committee Members:

Evangelos Manias, Committee Chair/Co-Chair
Ralph H Colby, Committee Member
Janna Kay Maranas, Committee Member
James Patrick Runt, Committee Member

Author:

Yingling, Yaroslava G.

Title:

Photochemical Processes in Laser Ablation of Organic Solids: Molecular Dynamics Study.

Graduate Program:

Materials

Keywords:

molecular dynamics
processes
laser ablation
simulations
photodecomposition
mechanisms

File:

Download THESIS_final.pdf

Committee Members:

Barbara Shaw, Committee Member
Mark Maroncelli, Committee Member
Kristen Ann Fichthorn, Committee Member
Jayanth R Banavar, Committee Chair/Co-Chair
Barbara Jane Garrison, Committee Chair/Co-Chair

Author:

Joshi, Kaushik

Title:

Development and application of Reaxff reactive force field for hydrocarbon cracking on an aluminosilicate zeolite catalyst

Graduate Program:

Mechanical Engineering

Keywords:

molecular dynamics
reactive force field
hydrocarbon cracking

File:

Download Kaushik_Thesis.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Richard A Yetter, Committee Member
Md Amanul Haque, Committee Member
Michael John Janik, Committee Member

Author:

Shahraz, Azar

Title:

Wetting Characteristics of Physically-patterned Solid Surfaces

Graduate Program:

Chemical Engineering

Keywords:

wetting
molecular dynamics
surface topology
free-energy barrier
forward flux sampling

File:

Download ShahrazThesis1.pdf

Committee Members:

Kristen Ann Fichthorn, Dissertation Advisor/Co-Advisor
Ali Borhan, Dissertation Advisor/Co-Advisor
Richard Hogg, Committee Member
Themis Matsoukas, Committee Member

Author:

Masser, Hanqing

Title:

Understanding Ion Association States and Molecular Dynamics Using Infrared Spectroscopy

Graduate Program:

Materials Science and Engineering

Keywords:

infrared spectroscopy
ionomer
ion association states
dielectric
ion conduction
lithium ion
molecular dynamics

File:

Download Hanqing_Masser_phd_thesis_final.pdf

Committee Members:

Paul C Painter, Dissertation Advisor/Co-Advisor
James Patrick Runt, Dissertation Advisor/Co-Advisor
Ralph H Colby, Committee Member
Qiming Zhang, Committee Member

Author:

Huang, Changjin

Title:

A Mechanistic Study on Cellular Uptake of Nanoparticles for Enhanced Drug Delivery

Graduate Program:

Engineering Science and Mechanics

Keywords:

Nanoparticle
cellular uptake
substrate stiffness
topography
thermodynamics
molecular dynamics
drug delivery
cancer

File:

Download CJH_Dissertation.pdf

Committee Members:

Sulin Zhang, Dissertation Advisor/Co-Advisor
Sulin Zhang, Committee Chair/Co-Chair
Bernhard R Tittmann, Committee Member
Melik C Demirel, Committee Member
Jian Xu, Committee Member
Peter J Butler, Committee Member
Cheng Dong, Committee Member

Author:

Castellanos Mantilla, Maria Monica

Title:

Aggregation in concentrated protein solutions: insights from rheology, neutron scattering and molecular simulations

Graduate Program:

Materials Science and Engineering

Keywords:

protein aggregation
protein rheology
neutron scattering
monoclonal antibody
molecular dynamics
viscosity
yield stress

File:

Download Castellanos2014_Dissertation_vFinal.pdf

Committee Members:

Ralph H Colby, Committee Chair/Co-Chair
Coray M Colina, Committee Chair/Co-Chair
Erwin A Vogler, Committee Member
Andrew Zydney, Committee Member
Jai A Pathak, Special Member

Author:

Morrow, Christin Palombo

Title:

Crossing Scales with Computational Tools: Applications to Divalent Silicate Dissolution

Graduate Program:

Chemistry

Keywords:

density functional theory
molecular dynamics
mineral dissolution
silicate
computational
kinetics
geochemistry

File:

Download Christin_P._Morrow_Dissertation.pdf

Committee Members:

Karl T. Mueller, Committee Chair/Co-Chair
James D. Kubicki, Committee Chair/Co-Chair
Sharon Hammes-Schiffer, Committee Member
William Noid, Committee Member
Vincent Crespi, 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

Author:

Vashisth, Aniruddh

Title:

MULTI-SCALE CHARACTERIZATION AND MODELLING OF NANOSILICA REINFORCED CARBON/EPOXY COMPOSITES FOR FILAMENT WOUND STRUCTURES

Graduate Program:

Engineering Science and Mechanics

Keywords:

Ballistic impact
carbon epoxy composite
molecular dynamics
filament winding
nanosilica

File:

Download Phd_Thesis_Aniruddh_Vashisth_final_draft.pdf

Committee Members:

Dr. Charles E. Bakis, Dissertation Advisor/Co-Advisor
Dr. Charles E. Bakis, Committee Chair/Co-Chair
Dr. Clifford J. Lissenden, Committee Member
Dr. Kevin Koudela, Committee Member
Dr. Adri van Duin, Outside Member
Dr. Thomas Juska, Committee Member

Author:

Dunn, Nicholas Jeremiah

Title:

Thermodynamic Accuracy and Transferability of Coarse Grained Models and Applications to Petrochemical Systems

Graduate Program:

Chemistry

Keywords:

coarse grained modeling
asphaltenes
bocs
molecular dynamics

File:

Download Nicholas_Dunn_Dissertation_FINAL.pdf

Committee Members:

William George Noid, Dissertation Advisor/Co-Advisor
William George Noid, Committee Chair/Co-Chair
Vincent Henry Crespi, Committee Member
Michael Anthony Hickner, Committee Member
Kristen Ann Fichthorn, Outside Member

Author:

Conway, Brian

Title:

MOLECULAR DYNAMICS SIMULATIONS OF IONIC LIQUIDS AND IONIC LIQUID - CONVENTIONAL SOLVENT MIXTURES

Graduate Program:

Chemistry

Keywords:

molecular dynamics
ionic liquids
classical simulation
spectroscopy
chemistry
physical chemistry
mixtures
ions
diffusion
rotation
solvation dynamics

File:

Download final_thesis.pdf

Committee Members:

Mark Maroncelli, Dissertation Advisor/Co-Advisor
Mark Maroncelli, Committee Chair/Co-Chair
Lasse Jensen, Committee Member
William Noid, Committee Member
Janna Maranas, Outside Member

Author:

Dasgupta, Nabankur

Title:

Development and Applications of ReaxFF Methodologies for Electrolytes and Polymers

Graduate Program:

Engineering Science and Mechanics (PHD)

Keywords:

ReaxFF force field
molecular dynamics
electrolytes
polymers
mesoporous silica materials
bond boost

File:

Download PhD_dissertation_Nabankur.pdf

Committee Members:

Kristen Fichthorn, Outside Unit, Field & Minor Member
Charles Bakis, Major Field Member
Francesco Costanzo, Co-Chair of Committee
Adri van Duin, Co-Chair & Dissertation Advisor
Albert Segall, Program Head/Chair

Author:

Goff, James

Title:

Multiscale Modeling of Materials for Clean Energy Storage and Conversion

Graduate Program:

Materials Science and Engineering (PHD)

Keywords:

computational
electrochemistry
materials science
energy
atomistic simulation
cluster expansion
density functional theory
molecular dynamics
Monte Carlo
alloy
catalyst
battery
surface science

File:

Download Dissertation_final_JG.pdf

Committee Members:

Kristen Fichthorn, Minor Field Member
Susan Sinnott, Co-Chair & Dissertation Advisor
John Mauro, Major Field Member
Ismaila Dabo, Co-Chair & Dissertation Advisor
Michael Janik, Outside Unit & Field Member
John Mauro, Program Head/Chair

Author:

Persichetti, Joseph

Title:

Understanding the Role of Multiple Pathways in Enzyme Catalysis with a Hierarchical Markov State Model

Graduate Program:

Chemistry (PHD)

Keywords:

molecular dynamics
markov state model
QM/MM
enzyme kinetics
alanine dipeptide
dihydrofolate reductase
computational
free-energy simulations
finite-temperature string method

File:

Download Joseph_Persichetti_PhD_Thesis_FinalSubmission.pdf

Committee Members:

Lasse Jensen, Major Field Member
Howard Salis, Outside Unit & Field Member
Edward O'Brien, Chair & Dissertation Advisor
Squire Booker, Major Field Member
Philip Bevilacqua, Program Head/Chair

Author:

Mandalaparthy, Varun

Title:

The Influence of Cosolvent Interactions Upon Interfaces and Macromolecules

Graduate Program:

Chemistry (PHD)

Keywords:

protein stability
polymers
proteins
osmolytes
thermodynamics
statistical mechanics
lattice models
protein folding
urea
tmao
simulations
theory
solute interactions
molecular dynamics
monte carlo

File:

Login to Download

Committee Members:

Paul Cremer, Major Field Member
William Noid, Chair & Dissertation Advisor
Edward O'Brien, Major Field Member
Xiantao Li, Outside Unit & Field Member
Philip Bevilacqua, Program Head/Chair

Author:

Lee, Kuo Hao

Title:

ATOMISTIC SIMULATIONS OF BOROSILICATE GLASSESS: MECHANICAL RESPONSE UNDER DIFFERENT LOADING CONDITIONS

Graduate Program:

Materials Science and Engineering (PHD)

Keywords:

molecular dynamics
deformation
plastic flow
shear flow
borosilicate glass
densification
fracture toughness

File:

Download Kuo-Hao_Lee_Dissertation_v3.3.pdf

Committee Members:

Seong Kim, Outside Unit & Field Member
Hojong Kim, Major Field Member
John Mauro, Chair & Dissertation Advisor
Ismaila Dabo, Major Field Member
John Mauro, Program Head/Chair