Synthesis, solubility and thermodynamic properties of N-A-S-H gels with various target Si/Al ratios

The synthesis of N-A-S-H gel with high Si/Al ratios (>2) has been rarely reported in the literature, leaving the establishment of a reliable synthesis route as an open challenge. This paper aims to synthesize N-A-S-H gels with Si/Al ratios ranging from 1 to 3 and establish their thermodynamic database. The effects of reaction temperature,...

A molecular dynamics study of N–A–S–H gel with various Si/Al ratios

In this paper, the atomic structures of sodium aluminosilicate hydrate (N–A–S–H) gels with different Si/Al ratios are studied by molecular dynamics simulation. An N–A–S–H gel model was obtained from the polymerization of Si(OH)₄ and Al(OH)₃ monomers with the use of a reactive force field (ReaxFF). The simulated atomic...

Incorporating elastic and creep deformations in modelling the three-dimensional autogenous shrinkage of cement paste

A structure-based modelling framework was established to simulate the three-dimensional autogenous shrinkage of cement paste. A cement hydration model, HYMOSTRUC3D-E, was used to obtain the microstructures and ionic concentrations of the cement paste. A lattice fracture model based on the effective stress and effective modulus was used to...

Reactions of self-healing agents and the chemical binding of aggressive ions in sea water: Thermodynamics and kinetics

New self-healing agents that can chemically bind seawater ions invading cracked cementitious materials were proposed. The potential of self-healing and binding of seawater ions were investigated by thermodynamic modeling. It was found that CaO-NaAlO₂ and CaO-metakaolin agents can have Cl⁻, SO₄²⁻ and...

Extension of the Hymostruc3D model for simulation of hydration and microstructure development of blended cements

The HYMOSTRUC3D model has been used successfully to predict hydration and microstructure development of pure Portland cement paste. In recent years, a number of numerical models were proposed for optimizing the use of supplementary cementitious materials. Also HYMOSTRUC3D was extended for simulating the hydration and microstructure development...