Simulation of the phase behavior in polar model liquids / by Heiko Braun. Wuppertal, 2015
Content
- Contents
- List of Tables
- List of Figures
- Abbreviations
- 1 Introduction
- 2 Methods
- 2.1 Molecular dynamics simulation
- 2.2 Monte Carlo simulations
- 2.3 Calculation of thermodynamic quantities
- 2.4 Temperature control with the Berendsen thermostat
- 2.5 Optimization techniques
- 2.5.1 Periodic boundary conditions, cutoff radius and minimum image convention
- 2.5.2 The Linked-Cell-Verlet-List algorithm
- 2.5.3 Long range corrections
- Bibliography
- 3 Models
- 3.1 Charged soft dumbbell model
- 3.2 Charged hard dumbbell model
- 3.3 Stockmayer model
- 3.4 Dipolar soft sphere model
- 3.5 Dipolar hard sphere model
- 3.6 Ionic soft sphere model
- Bibliography
- 4 Analysis of the gas-liquid transition for charged soft dumbbells using molecular dynamics simulation
- 4.1 Phase coexistence in fluids
- 4.1.1 The Maxwell construction method
- 4.1.2 Scaling laws
- 4.1.3 Parameters for the molecular dynamics simulation
- 4.2 Gas-liquid transition of charged soft dumbbells
- 4.2.1 Tlusty-Safran theory
- 4.2.2 Flory lattice theory
- 4.2.3 Modified van der Waals mean field theory
- Bibliography
- 5 Gas-liquid transition of dipolar soft spheres
- 6 Simulation results for the ionic system
- 6.1 Gas-liquid transition of ionic soft spheres
- 6.2 Ion pairing in the soft sphere ionic system
- 6.3 Comparison between Ewald summation and the reaction-field method
- Bibliography
- 7 Osmotic pressure of charged systems
- 7.1 Osmosis and osmotic pressure
- 7.2 Simulation results for osmotic pressure
- 7.2.1 The modified simulation models
- 7.2.2 Test of the simulation routines for a Lennard-Jones system
- 7.2.3 Results for charged systems
- 7.2.4 Comparison with experimental results
- Bibliography
- 8 Conclusion
- Acknowledgments
- A Reduced Lennard-Jones units
- B Additional figures for osmotic pressure