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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

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

Author:

Gao, Yawei

Title:

Atomistic-level Study of Additive Manufacturing Processes and of Polyvinylidene Fluoride Condensed-phase Behavior

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

ReaxFF
Additive Manufacturing
PVDF

File:

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Committee Members:

Zi-Kui Liu, Outside Unit & Field Member
Guhaprasanna Manogharan, Major Field Member
Adri van Duin, Chair & Dissertation Advisor
Richard Yetter, Major Field Member
Daniel Haworth, Professor in Charge/Director of Graduate Studies

Author:

Huang, Xinyi

Title:

Data-driven approach for turbulence modeling in rotating flows and stratified flows

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

computational fluid dynamics
rotation
stratification
turbulence modeling
large-eddy simulation
wall modeling
RANS simulation
data-driven approach
uncertainty quantification

File:

Download 2023_PSU_ME_Xinyi_Huang_Dissertation_Spring.pdf

Committee Members:

Robert Kunz, Major Field Member
Chaopeng Shen, Outside Unit & Field Member
Xiang Yang, Chair & Dissertation Advisor
Adri van Duin, Major Field Member
Robert Kunz, Professor in Charge/Director of Graduate Studies

Author:

Paniagua Guerra, Luis

Title:

MOLECULAR DYNAMICS INVESTIGATION OF HEAT TRANSFER IN SOLVATED PLASMONIC NANOPARTICLES

Graduate Program:

Mechanical Engineering (PHD)

Keywords:

Molecular Dynamics
Nanoscale Heat Transfer
Gold Nanoparticles
Self-Assembled Monolayers
Solid-Liquid Interfaces

File:

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Committee Members:

Bladimir Ramos Alvarado, Chair & Dissertation Advisor
Adri van Duin, Major Field Member
Robert Kunz, Professor in Charge/Director of Graduate Studies
Daniel Hayes, Outside Unit & Field Member
Linxiao Zhu, Major Field Member

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

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

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

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

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