Molecular Simulation on Cement-Based Materials

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

4．6．1 Model Construction at Different Ca/Si Ratios

4．6．2 Molecular Structures at Different Ca/Si Ratios

4．6．3 Mechanical Properties at Different Ca/Si Ratios

4．7 Chapter Summary

References

5 Molecular Simulation of Water and Ions Migration in the Nanometer Channel of Calcium Silicate Phase

5．1 Introduction

5．2 Adsorption Model for Water and Ions Confined in C Gel Pore

5．2．1 Computational Details

5．2．2 Atomic Intensity and Orientation Files for Water Confined in Gel Pore

5．2．3 H-Bond Network and Coordinated Atoms

5．2．4 Diffusion Coefficient

5．2．5 Interaction Between Ions and Tobermorite Substrate

5．3 Capillary Transport Model for Ions and Water in the Gel Pore

5．3．1 Computational Details

5．3．2 Capillary Adsorption of NaC1 Solution

5．3．3 Local Structure of Water and Ions in the Gel Pore

5．3．4 Dynamic Properties of Atoms in the Gel Pore

5．3．5 Pore Size Effect on Capillary Transport

5．4 Chapter Summary

References

6 Models for the Cross-Linked Calcium Aluminate Silicate Hydrate （C-A-S-H） Gel

6．1 Background of Cross-Linked C-A-S-H Gel

6．2 Model Construction

6．3 Connectivity Factor

6．4 Coordination Number of A1 Atoms

6．5 Structure and Dynamic Properties of Interlayer Water Molecules

6．6 Stress-Strain Relation

6．7 Deformation of the Structure

6．8 Chapter Summary

References

7 Molecular Dynamics Study on Cement-Graphene Nanocomposite

7．1 Introduction

7．2 Simulation Methods

7．2．1 Force Field

7．2．2 Model Construction

7．3 Molecular Structural Properties of Graphene/GO and C Model

7．3．1 Molecular Structure of Graphene/GO and C

7．3．2 Local Structure of the Graphene and GO in the Interlayer

7．3．3 Local Structure of Interlayer Ca and A1 Ions

7．3．4 The Local Structure of Water and Hydroxyl Groups

7．4 Dynamic Properties of the Graphene/GO and C-S-H Model

7．4．1 Dynamic Properties of Carbon Atoms

7．4．2 Dynamic Properties for Hydrogen Atoms

7．4．3 Time Correlation Function for Chemical Bonds

7．5 Reinforcement Mechanism of G/Go on C

7．6 Chapter Summary

References

8 The Future and Development Trends of Computational Chemistry Applied in Concrete Science

8．1 Force Field Database Development for Cement-Based Material

8．2 Mesoscale Modeling of the Cement Hydrate by Coarse Grain Molecular Dynamics

8．3 Molecular Modeling of Low Carbon Geopolymer Binders

8．4 Solutions of Concrete Structural Engineering from Molecular Dynamics

References