目录 1 Background and Objectives 1.1 Introduction 1.2 Research Motivation of Atomistic-Scale Simulation 1.3 Outline of Book References 2 Introduction to Modeling of Cement Hydrate at Nanoscale 2.1 Formation of the C-S-H Gel 2.2 Experimental Characterization of the C-S-H Gel 2.2.1 Morphology 2.2.2 Ca/Si Ratios 2.2.3 Water States 2.2.4 Density and Water Content 2.2.5 Layered Feature 2.2.6 Silicate Polymerization 2.2.7 Mechanical Properties 2.3 Mineral Analogues of C-S-H Gel 2.3.1 Tobermorite 2.3.2 Jennite 2.4 Models of the C-S-H Gel 2.4.1 Models for the Nanostructure and Morphology 2.4.2 Models for the Atomic Structure 2.4.3 Models Based on Molecular Simulation 2.5 Chapter Summary References 3 Introduction to Simulation Techniques on the Cement-Based Materials 3.1 Introduction to the Molecular Simulation Method 3.2 Molecular Mechanics 3.2.1 Potential Forms 3.2.2 Energy Minimization 3.2.3 Elastic Properties 3.3 Molecular Dynamics 3.3.1 Ensembles 3.3.2 MD Algorithm 3.3.3 MD Trajectories Analysis 3.4 Grand Canonical Monte Carlo (GCMC) 3.5 Chapter Summary References 4 Modeling the Calcium Silicate Hydrate by Molecular Simulation 4.1 Introduction 4.2 Computational Details 4.3 Experimental Validation of the C-S-H Model 4.4 Molecular Structure of C-S-H Model 4.4.1 Layered Structure 4.4.2 Local Structure of Silicon 4.4.3 Local Structure of Calcium Atoms 4.4.4 Local Structure of Water Molecule 4.5 Mechanical Properties of C-S-H Gel 4.5.1 Stress-Strain Relations 4.5.2 Chemical Reaction in the Deformed C-S-H Gel 4.6 Ca/Si Ratio Influence
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