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1. 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

2. DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD FOR SOLID ELECTROLYTE INTERPHASE STUDY IN SILICON BASED LI-ION BATTERIES

open_access
Open Access
Author:
Khajeh Talkhoncheh, Mahdi
Title:
DEVELOPMENT AND APPLICATION OF A REAXFF REACTIVE FORCE FIELD FOR SOLID ELECTROLYTE INTERPHASE STUDY IN SILICON BASED LI-ION BATTERIES
Graduate Program:
Chemical Engineering (PHD)
Keywords:
ReaxFF
Reactive Force Field
Reactive Molecular Dynamics
Computational Chemistry
Energy Storage
Lithium ion Battery
Solid Electrolyte Interphase
Etching
Graphene
Degradation
File:
Download Mahdi_PhD_Diss_5thRound.pdf
Committee Members:
Seong Kim, Professor in Charge/Director of Graduate Studies
Kristen Fichthorn, Major Field Member
Michael Janik, Major Field Member
Adri van Duin, Chair & Dissertation Advisor
Danielle Hickey, Outside Unit & Field Member