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12. DEVELOPMENT AND APPLICATIONS OF REAXFF REACTIVE FORCE FIELD SIMULATIONS IN COMBUSTION: FROM KINETICS TO DYNAMICS

open_access
Open Access
Author:
Ashraf, Chowdhury Mahbub
Title:
DEVELOPMENT AND APPLICATIONS OF REAXFF REACTIVE FORCE FIELD SIMULATIONS IN COMBUSTION: FROM KINETICS TO DYNAMICS
Graduate Program:
Mechanical Engineering
Keywords:
Molecular dynamics
ReaxFF
Combustion
Chemical Kinetics
Pyrolysis
Oxidation
File:
Download dissertation_Chowdhury.pdf
Committee Members:
Prof. Adri van Duin, Dissertation Advisor/Co-Advisor
Prof. Adri van Duin, Committee Chair/Co-Chair
Prof. Richard Yetter, Committee Member
Prof. Jacqueline O'Connor, Committee Member
Prof. Lasse Jensen, Outside Member

13. ReaxFF reactive force field investigations in combustion and nascent soot formation

open_access
Open Access
Author:
Shabnam, Sharmin
Title:
ReaxFF reactive force field investigations in combustion and nascent soot formation
Graduate Program:
Mechanical Engineering
Keywords:
ReaxFF
Combustion
Soot Formation
Pyrolysis and Oxidation
Molecular Dynamics Simulations
Inert Dilution
Nickel
Fuel Mixtures
File:
Download Dissertation_Sharmin_MAY2020.pdf
Committee Members:
Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Chair/Co-Chair
Richard A Yetter, Committee Member
Randy Lee Vander Wal, Committee Member
Michael John Janik, Outside Member
Karen Ann Thole, Program Head/Chair

14. Atomistic-simulations of Silicate Glasses: Surface Water Reaction and Mechanochemical Wear Process

open_access
Open Access
Author:
Hahn, Seung Ho
Title:
Atomistic-simulations of Silicate Glasses: Surface Water Reaction and Mechanochemical Wear Process
Graduate Program:
Mechanical Engineering
Keywords:
ReaxFF
Molecular Dynamics
Silicate Glass
Glass Surface
Mechanochemical Wear
Water Reaction
File:
Download PhD-Dissertation_Final_SeungHoHAHN.pdf
Committee Members:
Adri C.T. van Duin, Dissertation Advisor/Co-Advisor
Adri C.T. van Duin, Committee Chair/Co-Chair
Seong H. Kim, Committee Member
M. Amanul Haque, Committee Member
Susan B. Sinnott, Outside Member
Daniel Connell Haworth, Program Head/Chair