Modeling filler flocculation in elastomers : an approach based on surface free energies and Monte Carlo simulation / vorgelegt von Norman Gundlach. Wuppertal, 2019
Inhalt
- 1 Introduction
- 2 The Morphology Generator – Introduction and Impact of Heterogeneity in Single Polymers
- 2.1 The Morphology Generator
- 2.2 Monte Carlo Simulation of Flocculation
- 2.2.1 The Metropolis Criterion
- 2.2.2 Introduction of Surface Free Energies
- 2.2.3 Example Mixing of Water and Oil
- 2.2.4 Basic Quantities of the System
- 2.3 Screening Methods
- 2.3.1 Wetting-Envelope - Work of Adhesion Plots
- 2.3.2 TEM – Transmission Electron Microscopy
- 2.3.3 SAXS – Small Angle X-ray Scattering
- 2.4 Example Systems – the Potential of the Morphology Generator
- 2.4.1 Wetting-Envelope - Work of Adhesion Plots
- 2.4.2 TEM Pictures and SAXS Intensities
- 2.4.3 Compatibility of Modified and Unmodified Silica with Polymers
- 2.5 Mimicking Filler Particles in Single Polymers – Impact of Parameters
- 2.5.1 Wetting-Envelope - Work of Adhesion Plots
- 2.5.2 Impact of Flocculation Time
- 2.5.3 Varying the Filler Volume Content
- 2.5.4 Varying the Temperature
- 2.6 Conclusion
- 2.7 References
- 3 Binary Polymer Blends – Impact of Homogeneity
- 3.1 Changes due to Homogeneity
- 3.2 Mimicking Homogeneous Filler Particles in Polymer Blends
- 3.2.1 The Recipe
- 3.2.2 Wetting-Envelope - Work of Adhesion Plots
- 3.2.3 50/50-NR/SBR Blend
- 3.2.4 70/30-NR/SBR Blend
- 3.2.5 Impact of Higher Filler Volume Content
- 3.3 Long Term Structural Evolution
- 3.4 Conclusion
- 3.5 References
- 4 Binary Polymer Blends – Impact of Heterogeneity
- 4.1 Changes due to Heterogeneity
- 4.2 Mimicking Heterogeneous Filler Particles in Polymer Blends
- 4.2.1 The Recipe
- 4.2.2 Wetting-Envelope - Work of Adhesion Plots
- 4.2.3 50/50-NR/SBR Blend with theta = 0.50
- 4.2.4 50/50-NR/SBR Blend – Impact of Variable theta
- 4.3 Conclusion
- 4.4 References
- 5 Conclusion
- Appendices
- A Filler, Rubber, and Silanization – The Nomenclature
- B Surface and Interfacial Free Energies
- B.1 Van der Waals Forces
- B.2 Surface Free Energies and Surface Tensions
- B.3 Interfacial Tension and the Work of Adhesion
- B.4 Wettability and the Contact Angle
- B.5 Experimental Methods
- B.6 References
- C Small Angle Scattering
- C.1 Basic Theoretical Principles
- C.2 Single Particles and Dilute Systems
- C.2.1 Limit of Small Scattering Length
- C.2.2 Limit of Large Scattering Length
- C.2.3 Unified Approximation for Small Angle Scattering
- C.3 Densely Filled Systems
- C.4 References
- D Simulation Methodology
- D.1 Monte Carlo Simulations
- D.1.1 Random Numbers
- D.1.2 Introductory Example – Simple Sampling Monte Carlo
- D.1.3 Importance Sampling – The Metropolis Algorithm
- D.2 Periodic Boundary Conditions and Minimum Image Convention
- D.3 The Morphology Generator
- D.4 References
- List of Tables
- Abbreviations
- Table of Variables
- Index