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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:

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

File:

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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:

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:

Agrawal, Naveen

Title:

DECONSTRUCTING THE COMPLEXITY OF INTERFACIAL ELECTROCATALYSIS

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Computational Catalysis
Electrochemistry
Electric Double Layer

File:

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Committee Members:

Robert Rioux, Major Field Member
Scott Milner, Major Field Member
Ismaila Dabo, Outside Unit, Field & Minor Member
Michael Janik, Chair & Dissertation Advisor
Seong H. Kim, Program Head/Chair

Author:

Fenton, Abigail

Title:

Characterizing the Mechanical Properties and Phase Behavior of Conjugated Polymers

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Conjugated Polymers
Rheology
Plateau Modulus
Liquid Crystallinity
Mechanical Properties
Phase Behavior
Organic Electronics
Neutron Scattering
Entanglements
Polymer Physics

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Committee Members:

Robert Hickey, Outside Field Member
Scott Milner, Major Field Member
Ralph Colby, Co-Chair & Dissertation Advisor
Harry Allcock, Outside Unit Member
Seong H. Kim, Professor in Charge/Director of Graduate Studies
Enrique Gomez, Co-Chair, Major Member & Dissertation Advisor

Author:

Agarwala, Puja

Title:

Atomistic simulations to predict semiconducting polymer blend morphology effect on charge transport

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Semiconducting polymer
Molecular Dynamics
Charge transport
Donor acceptor interface
Coarse-graining
Flory Huggins χ parameter
Electronic coupling
Scattering
Organic photovoltaic
Non-fullerene acceptor
Conjugated polymer

File:

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Committee Members:

Robert Rioux, Professor in Charge/Director of Graduate Studies
Enrique Gomez, Co-Chair & Dissertation Advisor
Scott Milner, Co-Chair & Dissertation Advisor
Michael Janik, Major Field Member
John Asbury, Outside Unit Member
Ismaila Dabo, Outside Field Member