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About this book

This book presents a number of studies on the molecular dynamics of cement-based materials. It introduces a practical molecular model of cement-hydrate, delineates the relationship between molecular structure and nanoscale properties, reveals the transport mechanism of cement-hydrate, and provides useful methods for material design. Based on the molecular model presented here, the book subsequently sheds light on nanotechnology applications in the design of construction and building materials. As such, it offers a valuable asset for researchers, scientists, and engineers in the field of construction and building materials.

Table of Contents

Frontmatter

Chapter 1. Background and Objectives

Abstract
Concrete, the most widely used building material, has been applied to make pavements, architectural structures, foundations, motorways, roads, overpasses, parking structures, brick, block walls and footings for gates, fences, and poles.
Dongshuai Hou

Chapter 2. Introduction to Modeling of Cement Hydrate at Nanoscale

Abstract
The general background on the cement hydrate is introduced in this chapter. The characteristics of the C–S–H gel obtained by various experimental techniques are summarized firstly. This chapter also emphasizes on a series of theoretical models of C–S–H gel at nanoscale. Both the experimental and theoretical information provide the foundation for C–S–H model construction.
Dongshuai Hou

Chapter 3. Introduction to Simulation Techniques on the Cement-Based Materials

Abstract
Molecular simulation includes both theoretical methods and computational techniques to model the various properties of the molecules. The techniques have been widely applied in the fields of computational chemistry, drug design, computational biology, and materials science. With the development of science and technology, the modern computer provided strong support on the molecular simulation.
Dongshuai Hou

Chapter 4. Modeling the Calcium Silicate Hydrate by Molecular Simulation

Abstract
Chapter 2 reviewed the experimental, theoretical, and computational study on the molecular structure of the C–S–H gel. Experimental study provides the physical and chemical features of the C–S–H gel, which provides fundamental base for the modeling. Meanwhile, the theoretical contributions give valuable insights into the molecular structural evolution mechanism of the complicated cement hydrate.
Dongshuai Hou

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

Abstract
C–S–H gel has a multi-scale porous structure that contains capillary pores and gel pores. The water and ion migration in the C–S–H gel determines the strength, creep, shrinkage, chemical and physical reactivity of cementitious materials. In this chapter, the transport properties of water in the gel pore are systematically studied.
Dongshuai Hou

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

Abstract
How to lower the environmental footprint in the construction industry challenges the researchers in this field. The key measure should lie in the reduction of cement usage, since the manufacture of cement is a high energy cost industry that results in about 6–8% of the yearly man-made global CO2 emissions (Gartner and Hirao in Cem Concr Res 78:126–142, 2015 [1]). One common practice is to prepare concrete with cement clinker partially substituted by supplementary cementitious materials (SCMs) (e.g., blast furnace slag and fly ash are also industrial wastes).
Dongshuai Hou

Chapter 7. Molecular Dynamics Study on Cement–Graphene Nanocomposite

Abstract
Nanotechnology has been utilized to improve the properties of the cement-based material. In previous chapters, the nanoscience of the cement hydrate has been investigated by means of molecular simulation. It provides valuable insights on the molecular structure, dynamics, and mechanical properties of cement hydrate at the nanoscale.
Dongshuai Hou

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

Abstract
In previous sections, the atomistic simulation methods have been introduced to the materials science for cement-based materials to decode the intrinsic building block of the cement hydrate at nanoscale. The molecular dynamics method exhibits the significant advantage in investigating the properties of cement-based concrete material at nanoscale and opens a novel pathway for design of construction and building materials.
Dongshuai Hou
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