Dissertations of the Centre for Molecular Simulation

Recent PhD Dissertations

Please click the links below to obtain a PDF copy of each chapter.

Hunt, T.A., "Theory and Simulation of Polymer Liquids under Extensional and Shear Flows ", Swinburne University of Technology (2008).

• Abstract and Contents
• Chapter 1: Introduction
• Chapter 2: Models and Theory of Polymer Rheology
• Chapter 3: Molecular Simulation
• Chapter 4: Comparison of FENE and FJC Molecules
• Chapter 5: Diffusion in Shear and Extensional Flows
• Chapter 6: Conclusion
• Appendix 1
• References
  

Frascoli, F., "Chaotic and Rheological Properties of Liquids Under Planar Shear and Elongational
Flows", Swinburne University of Technology (2007).

• Abstract and Contents
• Chapter 1: Introduction to Nonequilibrium Molecular Dynamics
• Chapter 2: Molecular Dynamics Simulation of Planar Elongational Flow at Constant Pressure and Temperature
• Chapter 3: Chaos in Nonequilibrium Liquid Systems
• Chapter 4: Chaotic Properties of Liquids Under Planar Shear and Elongational Flows
• Chapter 5: Conclusions and Recommendations
• Appendix 1
• Appendix 2
• References
  

Bosko, J.T., "Molecular Simulation of Dendrimers Under Shear," Swinburne University of Technology (Date of graduation: November, 2005).

• Abstract and Contents
• Chapter 1: Introduction
• Chapter 2: Dendrimers
• Chapter 3: Reheology of Molecular Fluids
• Chapter 4: Molecular Simulation
• Chapter 5: Flow Properties of Dendrimers Under Shear
• Chapter 6: Microscopic Properties of Dendrimers
• Chapter 7: Conclusions and Recommendations
• References

Zhang, J., "Computer Simulation of Nanorheology for Inhomogeneous Fluids," Swinburne University of Technology (Date of graduation: November, 2005).

• Abstract and Contents
• Chapter 1: General Introduction
• Chapter 2: Hydrodynamic Theory
• Chapter 3: Simulation Methodology
• Chapter 4: Parallel Programing with MPI
• Chapter 5: Simulation of Atomic Poiseulle Flow under the Influence of Three-Body Forces
• Chapter 6: Non-Local linear Hydrodynamic Constitutive Model
• Chapter 7: Simulation of Confined Polymeric Fluids Undergoing Poiseulle Flow
• Chapter 8: Summary and Conclusions
• References

Ge, J., "The State Point Dependence of Classical Fluids under Shear," Swinburne University of Technology (Date of graduation: March, 2004).

• Abstract and Contents
• Chapter 1: Introduction
• Chapter 2: Literature Review
• Chapter 3: Shear Flow
• Chapter 4: Molecular Simulation
• Chapter 5: State Point Dependence of Power Exponents
• Chapter 6: Use of Equilibrium and Nonequilibrium Molecular Dynamics to Determine Solid-Liquid Coexistence at Equilibrium
• Chapter 7: Barker-Fisher-Watts Fluid: Its Power Exponents and Liquid-Solid Boundary
• Chapter 8: Use of TTCF to Calculate the Viscosity in a Weak Field
• Chapter 9: Conclusions
• References

Wang, J.-L., "Global Phase Diagrams and Critical Phenomena of Binary Mixtures," Swinburne University of Technology (Date of graduation: October 15, 2003).

• Abstract and Contents
• Chapter 1: Introduction
• Chapter 2: Critical Phenomena and Fluid Theories
• Chapter 3: Equations of State
• Chapter 4: Global Phase Diagrams
• Chapter 5: Global Phase Diagram for Binary Mixtures of "Hard Sphere + van der Waals" molecules: calculations with the Guggenheim Equation of State
• Chapter 6: Global Phase Diagrams in terms of Pure Component Properties
• Chapter 7: Conclusions and Recommendations

Marcelli, G., "The Role of Three-Body Interactions on the Equilibrium and Non-Equilibrium Properties of Fluids from Molecular Simulation," Swinburne University of Technology (Date of graduation: October 11, 2001).

• Abstract and Contents
• Chapter 1: Molecular Simulation of Fluids
• Chapter 2: Theory and Computation Techniques
• Chapter 3: Investigation of Three-Body Interactions on the Phase Behaviour of Noble Gases
• Chapter 4: Shear Rate Dependence of Pressure, Energy and Viscosity in Planar Couette Flow
• Chapter 5: Conclusions and Recommendations
• Appendix 1: Long-Range Correction for BFW Potential
• Appendix 2: Three-Body Potential Molecular Simulation Implementation
• References

Wei, Y.S., "Prediction of the Fluid Phase Equilibria of Binary and Ternary Mixtures," Swinburne University of Technology (Date of graduation: May 1999).

• Abstract and Contents
• Chapter 1: Introduction
• Chapter 2: Theory of Fluids
• Chapter 3: Equations of State
• Chapter 4: Criteria for Equilibria and Calculation Techniques
• Chapter 5: Fluid Phase Equilibria of Binary Mixtures
• Chapter 6: Fluid Phase Equilibria of Ternary Mixtures
• Chapter 7: Conclusions