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Author:

Hossain, Md Jamil

Title:

Reaxff And eReaxff Reactive Force Field Development And Applications To Energy Storage Interfaces

Graduate Program:

Mechanical Engineering

Keywords:

ReaxFF
eReaxFF
Reactive Force Field
Reactive Molecular Dynamics
Computational Chemistry
Energy Storage
Interfaces
Lithium ion Battery
Solid Electrolyte Interphase
Solid Oxide
Electrocatalysis
graphene
Electron Conduction
Accelerated Molecular Dynamics
Parallel Replica Dynamics
Collective Variable Hyperdynamics

File:

Download PhD_Dissertation_Md_Jamil_Hossain.pdf

Committee Members:

Donghai Wang, Major Field Member
Chao-Yang Wang, Major Field Member
Michael Janik, Outside Unit & Field Member
Adri van Duin, Chair & Dissertation Advisor
Daniel Haworth, Professor in Charge/Director of Graduate Studies

Author:

Cui, Jianming

Title:

Diffusion Growth Mechanism of Nanowires with Multi-scale Theory and OptiBoost Method for Accelerated Molecular Dynamics

Graduate Program:

Chemical Engineering

Keywords:

Nanowires
Molecular Dynamics
Multi-scale Theory
Markov Chains
Accelerated Molecular Dynamics
Hyperdynamics
Bond-boost method
OptiBoost
Twinning
Detwinning

File:

Download PhD_Dissertation_Jianming_Cui.pdf

Committee Members:

Kristen Fichthorn, Chair & Dissertation Advisor
Michael Janik, Major Field Member
Adri van Duin, Outside Unit & Field Member
Robert Rioux, Professor in Charge/Director of Graduate Studies
Rui Shi, Major Field Member