Search

Start Over Keyword Molecular Dynamics

2. Anharmonic Effects of Small Clusters of Molecules and Ranking Activity of Protein Mutants

open_access
Open Access
Author:
Kumarasiri, Malika Dhananjaya
Title:
Anharmonic Effects of Small Clusters of Molecules and Ranking Activity of Protein Mutants
Graduate Program:
Chemistry
Keywords:
Molecular Dynamics
Mutant Studies
File:
Download Thesis_mdk.pdf
Committee Members:
Prof Sharon Hammes Schiffer, Dissertation Advisor/Co-Advisor
Sharon Hammes Schiffer, Committee Chair/Co-Chair
Will Castleman, Committee Member
Philip C. Bevilacqua, Committee Member
James David Kubicki, Committee Member

3. WALL MODEL EFFECTS ON TWO PHASE FLOWS AND PRESSURE DISTRIBUTION IN NANOCHANNELS

open_access
Open Access
Author:
SELLAMI, NADIA
Title:
WALL MODEL EFFECTS ON TWO PHASE FLOWS AND PRESSURE DISTRIBUTION IN NANOCHANNELS
Graduate Program:
Aerospace Engineering
Keywords:
Molecular Dynamics
Nanoflows
Surface interactions
Virial Pressure
Nanojets
File:
Download Final_Thesis-Nadia_Sellami.pdf
Committee Members:
Michael Matthew Micci, Dissertation Advisor/Co-Advisor
Michael Matthew Micci, Committee Chair/Co-Chair
Robert Graham Melton, Committee Member
Deborah A Levin, Committee Member
Melik C Demirel, Committee Member

4. Multi Scale Modeling of Ignition and Combustion of Micro and Nano Aluminum Particles

open_access
Open Access
Author:
Puri, Puneesh
Title:
Multi Scale Modeling of Ignition and Combustion of Micro and Nano Aluminum Particles
Graduate Program:
Mechanical Engineering
Keywords:
Ignition and Combustion
Energetic Materials
Nano Scales
Aluminum
Modeling
Molecular Dynamics
File:
Download PhD_Thesis-Puneesh_Puri.pdf
Committee Members:
Dr Vigor Yang, Committee Chair/Co-Chair
Richard A Yetter, Committee Member
Daniel Connell Haworth, Committee Member
Robert Francis Kunz, Committee Member
Dr Steve Son, Committee Member

6. Use of Advanced Particle Methods in Modeling Space Propulsion and its Supersonic Expansions

open_access
Open Access
Author:
Borner, Arnaud
Title:
Use of Advanced Particle Methods in Modeling Space Propulsion and its Supersonic Expansions
Graduate Program:
Aerospace Engineering
Keywords:
Molecular Dynamics
Water
Electrospray
DSMC
Electric Field
Ionic Liquid
Coarse-Grained
File:
Download AB-Dissertation.pdf
Committee Members:
Deborah A Levin, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Member
Barbara Jane Garrison, Committee Member
Dennis K Mc Laughlin, Committee Member

7. STUDY OF PERFORMANCE AND CHARACTERISTICS OF MATERIALS UNDER EXTREME ENVIRONMENT USING THE REAXFF REACTIVE MOLECULAR DYNAMICS SIMULATIONS

open_access
Open Access
Author:
Rahnamoun, Ali
Title:
STUDY OF PERFORMANCE AND CHARACTERISTICS OF MATERIALS UNDER EXTREME ENVIRONMENT USING THE REAXFF REACTIVE MOLECULAR DYNAMICS SIMULATIONS
Graduate Program:
Mechanical Engineering
Keywords:
Molecular Dynamics
ReaxFF
Material Simulation
Extreme Environment
File:
Download thesis_revised_after_defense.pdf
Committee Members:
Adrianus C Van Duin, Dissertation Advisor/Co-Advisor

8. Ion Self-Assembly and Transport in Ionomeric Electrolytes

open_access
Open Access
Author:
Lu, Keran
Title:
Ion Self-Assembly and Transport in Ionomeric Electrolytes
Graduate Program:
Chemical Engineering
Keywords:
Ionomer
Ion Transport
Polymer Electrolyte
Ion Aggregation
Molecular Dynamics
Coarse-Grained Simulations
File:
Download Keran_Lu_Dissertation_Final.pdf
Committee Members:
Scott Thomas Milner, Dissertation Advisor/Co-Advisor
Scott Thomas Milner, Committee Chair/Co-Chair
Enrique Daniel Gomez, Committee Member
Ralph H Colby, Committee Member
William George Noid, Outside Member
Janna Kay Maranas, Dissertation Advisor/Co-Advisor
Janna Kay Maranas, Committee Chair/Co-Chair

9. Theory of Thermodynamics and Kinetics of Benzene Adsorption on Ag(111)

open_access
Open Access
Author:
Mubin, Shafat A
Title:
Theory of Thermodynamics and Kinetics of Benzene Adsorption on Ag(111)
Graduate Program:
Physics
Keywords:
Benzene
Monolayer
Desorption
Accelerated MD
Bond-boost Method
Force-field
Order-disorder
Ag(111)
TPD
Substrate-mediated Interaction
Molecular Dynamics
Surface Defects
File:
Download Mubin-Dissertation_13Dec16.pdf
Committee Members:
Kristen Ann Fichthorn, Dissertation Advisor/Co-Advisor
Kristen Ann Fichthorn, Committee Chair/Co-Chair
Milton Walter Cole, Committee Member
Jorge Osvaldo Sofo, Committee Member
Adrianus C Van Duin, Outside Member