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Start Over Committee Member Donghai Wang Committee Member Adri van Duin

1. Applications of the ReaxFF reactive force field towards chemomechanical and electrocatalytic systems

open_access
Open Access
Author:
Yoon, Kichul
Title:
Applications of the ReaxFF reactive force field towards chemomechanical and electrocatalytic systems
Graduate Program:
Mechanical Engineering
Keywords:
ReaxFF
reactive force field
irradiation of graphene
bombardment of graphene
defects in graphene
fracture of graphene
penetration of graphene
bismuth force field
nanopores
mechanical failure
File:
Download Kichul_Dissertation_final.pdf
Committee Members:
Adri van Duin, Dissertation Advisor/Co-Advisor
Adri van Duin, Committee Chair/Co-Chair
Md Amanul Haque, Committee Member
Donghai Wang, Committee Member
Michael John Janik, Outside Member

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

restricted_to_institution
Restricted (Penn State Only)
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

4. Modeling and understanding surface/electrolyte interactions in MXene supercapacitors

open_access
Open Access
Author:
Ganeshan, Karthik
Title:
Modeling and understanding surface/electrolyte interactions in MXene supercapacitors
Graduate Program:
Mechanical Engineering (PHD)
Keywords:
Energy storage
Supercapacitors
ReaxFF
Atomic-scale simulations
Finite Element Method
Boltzmann Transport Equation
Rarefied flow
MXene
Birnessite
Nuclear Quantum Effects
Path-Integral Molecular Dynamics
File:
Download Dissertation_v1.4.14.pdf
Committee Members:
Bladimir Ramos Alvarado, Major Field Member
Donghai Wang, Major Field Member
Ismaila Dabo, Outside Unit, Field & Minor Member
David Williams, Co-Chair & Dissertation Advisor
Daniel Connell Haworth, Professor in Charge/Director of Graduate Studies
Adri van Duin, Co-Chair & Dissertation Advisor

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

open_access
Open Access
Author:
Hossain, Md Jamil
Title:
Reaxff And eReaxff Reactive Force Field Development And Applications To Energy Storage Interfaces
Graduate Program:
Mechanical Engineering (PHD)
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