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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

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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:

Gao, Yawei

Title:

Atomistic-level Study of Additive Manufacturing Processes and of Polyvinylidene Fluoride Condensed-phase Behavior

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF
Additive Manufacturing
PVDF

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Committee Members:

Zi-Kui Liu, Outside Unit & Field Member
Guhaprasanna Manogharan, Major Field Member
Adri van Duin, Chair & Dissertation Advisor
Richard Yetter, Major Field Member
Daniel Haworth, 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

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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:

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

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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

Author:

Fazlioglu Yalcin, Benazir

Title:

Elucidating the Growth Kinetics of Hybrid Molecular Beam Epitaxy: An Experimental and Computational Approach

Graduate Program:

Materials Science and Engineering (PHD)

Keywords:

hybrid molecular beam epitaxy
thin films
oxide
ReaxFF
metal organics
thermogravimetric analysis
chalcogenide

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Committee Members:

John Mauro, Program Head/Chair
Venkatraman Gopalan, Major Field Member
Sahin Ozdemir, Outside Unit & Field Member
Roman Engel-Herbert, Special Member
Jon-Paul Maria, Major Field Member
Adri van Duin, Chair & Dissertation Advisor

Author:

Paniagua Guerra, Luis

Title:

MOLECULAR DYNAMICS INVESTIGATION OF HEAT TRANSFER IN SOLVATED PLASMONIC NANOPARTICLES

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

Molecular Dynamics
Nanoscale Heat Transfer
Gold Nanoparticles
Self-Assembled Monolayers
Solid-Liquid Interfaces

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Committee Members:

Bladimir Ramos Alvarado, Chair & Dissertation Advisor
Adri van Duin, Major Field Member
Robert Kunz, Professor in Charge/Director of Graduate Studies
Daniel Hayes, Outside Unit & Field Member
Linxiao Zhu, Major Field Member

Author:

Shi, Pei

Title:

Development of Functional Materials for Fast-charging Graphite Anode and Stabilization of Lithium Metal Anode in Rechargeable Lithium Batteries

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Rechargeable batteries
Lithium metal batteries
Solid electrolyte interphase
Fast charging batteries

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Committee Members:

Robert Rioux, Major Field Member
Donghai Wang, Chair & Dissertation Advisor
Hojong Kim, Outside Unit & Field Member
Adri van Duin, Major Field Member
Robert Rioux, Professor in Charge/Director of Graduate Studies

Author:

Schulze, Jessica

Title:

Investigation of organic materials in electrolyte solutions using reactive molecular dynamics with applications in hydrogels, cryo-EM, and planetary science

Graduate Program:

Chemistry (PHD)

Keywords:

ReaxFF
MD
poly(vinyl alcohol)
Enceladus
cryo-EM
mechanical properties
water-electrolyte
computations
chemistry

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Committee Members:

C Okafor, Major Field Member
Susan Sinnott, Major & Minor Field Member
Susan Hafenstein, Outside Unit & Field Member
Adri van Duin, Chair, Minor Member & Dissertation Advisor
Philip Bevilacqua, Program Head/Chair

Author:

Wang, Yuxiang

Title:

COMPUTATIONAL INVESTIGATION OF THE INTERACTION OF MULTI-FUNCTIONALIZED POROUS AROMATIC FRAMEWORKS WITH PURE SO2 AND GAS MIXTURES

Graduate Program:

Materials Science and Engineering (PHD)

Keywords:

Functionalized Porous Aromatic Frameworks
Acid Gas Adsorption
Grand Canonical Monte Carlo Simmulations

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Committee Members:

Susan Sinnott, Chair & Dissertation Advisor
Ismaila Dabo, Major Field Member
Lauren Zarzar, Outside Field Member
Adri van Duin, Outside Unit & Field Member
John Mauro, Program Head/Chair