Search

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:

Login to Download

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:

Login to Download

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:

Login to Download

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

File:

Login to Download

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:

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

File:

Login to Download

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