1 Introduction 1.1 Hydration of Tricalcium Silicate 1.2 State-of-the-Art on Hydration Mechanisms and Simulation Methods 1.2.1 Tricalcium Silicate Hydration in the Extremely Dilute Condition 1.2.2 Tricalcium Silicate Hydration in the Normal w/s Ratio Condition 1.2.3 Influence of Particle Morphology on Hydration 1.2.4 Ionic Diffusivity of Hydrated Tricalcium Silicate and Calcium Silicate Hydrate 1.3 Objectives and Scope References 2 Simulation on Dissolution Mechanisms of Tricalcium Silicate 2.1 Dissolution Modes of Tricalcium Silicate 2.1.1 Classical Dissolution Mode 2.1.2 Anisotropic Dissolution Mode 2.2 Methodology 2.2.1 Modelling Strategies for the Dissolution Mechanisms 2.2.2 Definition of Cells 2.2.3 Generation of Initial Structure 2.2.4 Chemical Reaction and Interfacial Dissolution Rate 2.2.5 Algorithms for Dissolution Modes 2.3 Comparison on Results from Simulation and Experiment 2.4 Simulation Details 2.5 Microstructure Development 2.5.1 Change of the Particle Morphology 2.5.2 Reactive Surface Area 2.6 Hydration Kinetics 2.6.1 Degree of Hydration 2.6.2 Hydration Rate 2.7 Summary References 3 Simulation on Mixed-Control of Dissolution and Diffusion Mechanisms of Tricalcium Silicate 3.1 Suggested Mechanisms for Deceleration Period in Tricalcium Silicate Hydration 3.1.1 Diffusion-Controlled Mechanism 3.1.2 Dissolution Mechanism 3.2 Methodology 3.2.1 Definition of Cells 3.2.2 Generation of Initial Structure Considering Crystal Defects 3.2.3 Considering Diffusion-Controlled Mechanism 3.2.4 Dissolution and Precipitation Processes Modelling 3.3 Algorithm for Simulation Model 3.4 Comparison on Results Obtained from Simulation and Experiment 3.5 Microstructure Development 3.5.1 Evolution of Microstructure of Tricalcium Silicate Particle 3.5.2 Evolution of Reactive Surface Area and Interfacial Dissolution Rate 3.6 Hydration Kinetics 3.6.1 Effect of Diffusion Coefficient on Hydration Rate 3.6.2 Effect of Solution Concentration at the Reaction Front on Hydration Rate 3.7 Summary References 4 Simulation on Mixed-Control of Dissolution and Boundary Nucleation and Growth Mechanisms of Tricalcium Silicate 4.1 Methodology
4.1.1 General Ideal of Modelling 4.1.2 Initial Structure Module 4.1.3 Tricalcium Silicate Dissolution Module 4.1.4 Calcium Silicate Hydrate and Calcium Hydroxide Precipitation Module 4.1.5 Pore Solution Module 4.2 Main Algorithms for Simulation Model 4.2.1 Algorithm for Initial Structure Module 4.2.2 Algorithm for Tricalcium Silicate Dissolution Module 4.2.3 Algorithm for Calcium Silicate Hydrate and Calcium Hydroxide Precipitation Module 4.2.4 Influence of Resolution on Simulation Results 4.3 Comparison on Results Obtained from Simulation and Experiment 4.3.1 Tricalcium Silicate Hydration in Extremely High Dilution Condition 4.3.2 Tricalcium Silicate Hydration in Normal Water-to-Solid Condition 4.4 Initial Fall 4.4.1 Evolution of Hydration Kinetics and Microstructure Development 4.4.2 Influence of Dislocation Density on Tricalcium Silicate Dissolution 4.4.3 Evolution of Si Concentration 4.5 Main Hydration Peak 4.5.1 Acceleration Period 4.5.2 Transition from Acceleration Period to Deceleration Period 4.5.3 Limitations of This Study 4.6 Summary References 5 Simulation on the Influence of Particle Internal Pores 5.1 Methodology 5.1.1 Hydration Simulation Models and Research Approach 5.1.2 Considering Tricalcium Silicate Particle with Particle Internal Pores 5.1.3 Generation of Initial Microstructure 5.2 Algorithm for Tricalcium Silicate Hydration Considering Particle Internal Pores 5.3 Comparison on Results Obtained from Experiment and Simulation 5.4 Microstructure Development and Hydration Kinetics 5.4.1 Initial Microstructure 5.4.2 Influence of Internal Pore Size Distribution on Hydration Kinetics 5.4.3 Influence of Internal Pore Size Distribution on Microstructure Development 5.4.4 Influence of Particle Porosity on Hydration Kinetics 5.4.5 Limitations of This Study 5.5 Summary References 6 Simulation on Ionic Diffusion Using Virtual Tricalcium Silicate Microstructure 6.1 Experimental Program 6.1.1 Materials 6.1.2 Specimen Preparation 6.1.3 Experimental Scheme for Determining Effective Diffusion Coefficients 6.1.4 Electro-migration Experiment 6.1.5 SEM Analysis 6.2 Simulation Method 6.2.1 Generating Microstructure of Tricalcium Silicate Paste 6.2.2 Reconstructing Microstructure of Tricalcium Silicate Paste in FEM Software 6.2.3 Steady-State Diffusion Simulation 6.3 Effective Diffusion Coefficients of Tricalcium Silicate and Calcium S 6.3.1 Identification of Phases on Specimen Surface 6.3.2 Effective Diffusion Coefficients of Tricalcium Silicate Pastes 6.3.3 Validation of Effective Diffusion Coefficient of Calcium Silicate Hydrate 6.4 Comparison of Diffusion Coefficients Obtained from Simulation and Experiment 6.5 Comparison of Diffusion Coefficients Between Tricalcium Silicate and Portland Cement Pastes 6.6 Summary References Appendix A: Particle Size Distribution Appendix B: Internal Pore Size Distribution Appendix C: Particle Information Utilized in the Simulation Appendix D: Comparison of Degree of Hydration Obtained Using Different Rate Laws Appendix E: Influence of Voxel Resolution on Simulation Results
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