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Author:

Yan, Tianyu

Title:

Shape control and shape transformations of metal nanocrystals: insights from molecular dynamics simulations

Graduate Program:

Chemical Engineering (PHD)

Keywords:

shape control
metal nanocrystal growth
molecular dynamics simulation
solution-phase synthesis

File:

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Committee Members:

Xueyi Zhang, Major Field Member
Kristen Fichthorn, Chair & Dissertation Advisor
Scott Milner, Major Field Member
Adri van Duin, Outside Unit & Field Member
Seong Kim, Professor in Charge/Director of Graduate Studies

Author:

Shetty, Shreya

Title:

Predicting molecular structure-property relationship using molecular dynamic simulations

Graduate Program:

Chemical Engineering (PHD)

Keywords:

MD simulations
Nematic Coupling
Flory Huggins Interaction parameter
SCFT
Mutual Ghosting
Morphing

File:

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Committee Members:

Christian Pester, Major Field Member
Ismaila Dabo, Outside Unit & Field Member
Adri van Duin, Major Field Member
Seong Han Kim, Professor in Charge/Director of Graduate Studies
Enrique Gomez, Co-Chair & Dissertation Advisor
Scott Milner, Co-Chair & Dissertation Advisor

Author:

Nejatishahidein, Negin

Title:

DEPTH FILTERS IN BIOPROCESSING: PERFORMANCE AND SCALE-UP

Graduate Program:

Chemical Engineering (PHD)

Keywords:

CFD
clarification
depth filtration
flow distribution
lenticular stack
scale‐up
cell culture fluid
host cell proteins
protein binding
monoclonal antibodies
flow structure

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Committee Members:

Andrew Zydney, Chair & Dissertation Advisor
William Hancock, Outside Unit & Field Member
Ali Borhan, Major Field Member
Stephanie Velegol, Major Field Member
Seong H. Kim, Professor in Charge/Director of Graduate Studies

Author:

Bell, Kirsten

Title:

Photocatalytic Polymer Brush Functionalized Glass Beads for Enhanced Heterogeneous Photocatalysis

Graduate Program:

Chemical Engineering (PHD)

Keywords:

photocatalysis
photocatalysts
heterogeneous
polymerizations
controlled radical polymerizations

File:

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Committee Members:

Robert Hickey, Outside Unit & Field Member
Bryan Vogt, Major Field Member
Robert Rioux, Major Field Member
Christian Pester, Chair & Dissertation Advisor
Seong Kim, Professor in Charge/Director of Graduate Studies

Author:

Tran, Hoang

Title:

Electrocatalysis at the Electrode/Electrolyte Interface: a Multiscale Molecular Model

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Electrocatalysis
Molecular modeling
DFT
Molecular dynamics

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Committee Members:

Robert Rioux, Major Field Member
Scott Milner, Co-Chair & Dissertation Advisor
Ismaila Dabo, Outside Unit & Field Member
Michael Janik, Co-Chair & Dissertation Advisor
Adri van Duin, Major Field Member
Seong Kim, Professor in Charge/Director of Graduate Studies

Author:

Jahanmahin, Omid

Title:

STUDYING THE UNDERLYING MECHANISMS OF NANOPARTICLE ASSEMBLY AND ATTACHMENT: INSIGHTS FROM MONTE CARLO AND MOLECULAR DYNAMICS SIMULATIONS

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Directed self-assembly
semiconductor
insulator
Monte Carlo simulation
COMSOL simulation
surface element integration
Dielectrophoresis (DEP)
Oriented Attachment (OA)
Atomic-scale investigations
Rare event sampling
Umbrella sampling
MD simulation
In silico studies
Reactive force field (ReaxFF)
Gold nanowire (NW) self-assembly
Nanoparticle assembly
Surface element integration (SEI)
Semiconductor
Insulator
Dielectric particles

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Committee Members:

Kristen Fichthorn, Chair & Dissertation Advisor
Christine Keating, Outside Unit & Field Member
Darrell Velegol, Major Field Member
Seong Kim, Professor in Charge/Director of Graduate Studies
Themis Matsoukas, Major Field Member

Author:

Lin, Yen Ting

Title:

Understanding glass-water interactions by spectroscopic investigation of surface structure

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Glass surface
AFM-IR
Water Adsorption
Spectroscopy
Material Interfaces

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Committee Members:

Bryan Vogt, Major Field Member
Seong Kim, Chair & Dissertation Advisor
Themis Matsoukas, Major Field Member
John Mauro, Outside Unit & Field Member
Seong Kim, Professor in Charge/Director of Graduate Studies
Christian W. Pester, Special Signatory

Author:

Agarwal, Prawal

Title:

Nanoengineering and Synthesis of Metal-Based Materials for Enhanced Energetic Performance

Graduate Program:

Chemical Engineering (PHD)

Keywords:

nanoenergetics
nonthermal plasma
PECVD
self-propagating high-temperature synthesis reactions
thermal oxidation
hydrogen plasma
solid-state reactions
surface chemistry
material synthesis
material characterization
thermite reactions
intermetallic reactions
metal nanoparticles
boron
magnesium
aluminum

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Committee Members:

Robert Rioux, Professor in Charge/Director of Graduate Studies
Robert Rioux, Chair & Dissertation Advisor
Ali Borhan, Major Field Member
Stephanie Velegol, Major Field Member
Richard A Yetter, Special Member
Raymond Schaak, Outside Unit & Field Member

Author:

Masucci, Ashley

Title:

Platform to graft conjugated polymers for optoelectronic applications

Graduate Program:

Chemical Engineering (PHD)

Keywords:

conjugated polymer
polymer nanoparticles
fluorescent polymers
photocatalysts
photocatalysis
charge transfer

File:

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Committee Members:

Robert Hickey, Outside Unit & Field Member
Enrique Gomez, Co-Chair & Dissertation Advisor
Bryan Vogt, Major Field Member
Scott Milner, Major Field Member
Christian Pester, Co-Chair & Dissertation Advisor
Robert Rioux, Professor in Charge/Director of Graduate Studies

Author:

Kim, Junseok

Title:

The role of halides in the anisotropic growth of fcc nanocrystals

Graduate Program:

Chemical Engineering (PHD)

Keywords:

fcc nanocrystals
anisotropic growth
density functional theory (DFT)
multi-scale theory
halide
solution-phase

File:

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Committee Members:

Kristen Fichthorn, Chair & Dissertation Advisor
Lasse Jensen, Outside Unit & Field Member
Michael Janik, Major Field Member
Adri van Duin, Major Field Member
Seong Kim, Professor in Charge/Director of Graduate Studies