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Start Over Graduate Program Mechanical Engineering (PHD) Year 2021 Committee Member Adri van Duin

1. Atomistic-Level Investigation for Selected Metal-based Catalytic Reactions Utilizing the REAXFF Reactive Force Field

open_access
Open Access
Author:
Zhu, Wenbo
Title:
Atomistic-Level Investigation for Selected Metal-based Catalytic Reactions Utilizing the REAXFF Reactive Force Field
Graduate Program:
Mechanical Engineering (PHD)
Keywords:
ReaxFF
Molecular Dynamics Simulation
Energy Production
File:
Download PhD_Dissertation_Wenbo_Zhu_final_version.pdf
Committee Members:
Yuan Xuan, Major Field Member
Adri van Duin, Chair & Dissertation Advisor
Richard Yetter, Major Field Member
Chunshan Song, Outside Unit & Field Member
Daniel Connell Haworth, Professor in Charge/Director of Graduate Studies

2. STUDY OF REACTION DRIVEN PROCESSES USING MOLECULAR DYNAMICS: APPLICATIONS OF REAXFF FOR COMBUSTION CHEMISTRY AND MATERIAL SYNTHESIS

open_access
Open Access
Author:
Lele, Aditya
Title:
STUDY OF REACTION DRIVEN PROCESSES USING MOLECULAR DYNAMICS: APPLICATIONS OF REAXFF FOR COMBUSTION CHEMISTRY AND MATERIAL SYNTHESIS
Graduate Program:
Mechanical Engineering (PHD)
Keywords:
ReaxFF
Molecular Dynamics
Combustion
2D-materials
Biofuels
CVD
Material synthesis
hBN
soot
pyrolysis
File:
Download Thesis_aditya_lele.pdf
Committee Members:
Jacqueline O'Connor, Major Field Member
Randy Vander Wal, Outside Unit & Field Member
Yuan Xuan, Major Field Member
Adri van Duin, Chair, Minor Member & Dissertation Advisor
Daniel Connell Haworth, Program Head/Chair

3. Implications of the Interface Modelling approach on the Heat Transfer across Solid-Liquid Interfaces and Thin-Film Evaporation

open_access
Open Access
Author:
Gonzalez-Valle, Carlos
Title:
Implications of the Interface Modelling approach on the Heat Transfer across Solid-Liquid Interfaces and Thin-Film Evaporation
Graduate Program:
Mechanical Engineering (PHD)
Keywords:
Solid-liquid interfaces
Nanoscale heat transfer
Molecular dynamics simulations
Surface wettability
Thermal transport
File:
Download Thesis_F_R1.pdf
Committee Members:
Bladimir Ramos Alvarado, Chair & Dissertation Advisor
Scott Milner, Outside Unit & Field Member
Zoubeida Ounaies, Major Field Member
Adri van Duin, Major Field Member
Karen Thole, Program Head/Chair

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. Development and application of the ReaxFF reactive force field method to ferroelectrics and crosslinked polyethylene

open_access
Open Access
Author:
Akbarian, Dooman
Title:
Development and application of the ReaxFF reactive force field method to ferroelectrics and crosslinked polyethylene
Graduate Program:
Mechanical Engineering (PHD)
Keywords:
ReaxFF
Molecular Dynamics
Ferroelectrics
Crosslinked polyethylene
File:
Download Ph.D._Dissertation_-_Dooman_Akbarian-Final_Version.pdf
Committee Members:
Michael Lanagan, Outside Unit & Field Member
Reuben Kraft, Minor Field Member
Adri van Duin, Chair & Dissertation Advisor
Richard Yetter, Major Field Member
Daniel Connell Haworth, Program Head/Chair

6. Development and Application of the ReaxFF Reactive Force Field in Carbon Nanotube - Polymer Materials

open_access
Open Access
Author:
Damirchi, Behzad
Title:
Development and Application of the ReaxFF Reactive Force Field in Carbon Nanotube - Polymer Materials
Graduate Program:
Mechanical Engineering (PHD)
Keywords:
ReaxFF Reactive Force Field
Carbon Nanotube - Polymer Material
Molecular Dynamics Simulations
Flattened Carbon Nanotube
Polyaramid-Carbon Nanotube
File:
Download PhD_Dissertation_-_Behzad_Damirchi_-_Final_Version.pdf
Committee Members:
Michael Lanagan, Outside Unit & Field Member
Bladimir Ramos Alvarado, Major Field Member
Reuben Kraft, Major Field Member
Adri van Duin, Chair & Dissertation Advisor
Daniel Connell Haworth, Program Head/Chair

7. 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