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1. Applications of Molecular Dynamics, Monte Carlo and Metadynamics Simulations using ReaxFF Reactive Force Fields to Fluid/Solid Interfaces

open_access
Open Access
Author:
Raju, Muralikrishna
Title:
Applications of Molecular Dynamics, Monte Carlo and Metadynamics Simulations using ReaxFF Reactive Force Fields to Fluid/Solid Interfaces
Graduate Program:
Physics
Keywords:
Computational Chemistry
ReaxFF Reactive Force Fields
Fluid/Solid Interfaces
Titania-Water Interactions
Li/C ReaxFF
File:
Download Muralikrishna_Raju_Dissertation.pdf
Committee Members:
Kristen Ann Fichthorn, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Member
Milton Walter Cole, Committee Member
James David Kubicki, Committee Member

2. THERMAL DECOMPOSITION MECHANISM OF AQUEOUS HYDROXYLAMMONIUM NITRATE

open_access
Open Access
Author:
Zhang, Kaiqiang
Title:
THERMAL DECOMPOSITION MECHANISM OF AQUEOUS HYDROXYLAMMONIUM NITRATE
Graduate Program:
Mechanical Engineering
Keywords:
Energetic Material
Computational Chemistry
Molecular Dynamics
Hydroxylammonium Nitrate
Thermal Decomposition
File:
Download HAN_decomposition_Dissertation_Kaiqiang_Zhang_V6.pdf
Committee Members:
Stefan Thynell, Dissertation Advisor/Co-Advisor
Stefan Thynell, Committee Chair/Co-Chair
Richard A Yetter, Committee Member
Adrianus C Van Duin, Committee Member
Michael Matthew Micci, Outside Member

3. 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
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

4. 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
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