To elucidate the impact mechanism of the interfacial characteristics of Calcium Silicate Hydrate gel (CSH)–Montmorillonite (MMT) at the nanoscale on the strength of cement-stabilized montmorillonite soil, this paper begins by examining the interfacial energy. Through Molecular Dynamics (MD) simulation methods, the energy at the MMT and CSH binding interface is quantitatively calculated, and the correlation between the interfacial energy and macroscopic strength is determined in conjunction with grey relational analysis. Finally, based on the characterization results from X-ray diffraction (XRD), the accuracy and sources of deviation in the MD simulation results are discussed. The study shows the CSH-MMT interfacial energy is composed of van der Waals forces, hydrogen bond energy, and electrostatic interactions, which are influenced by the migration of cations; there is a good consistency between the CSH-MMT interfacial energy and the unconfined compressive strength (UCS) of cement-stabilized soil (cemented soil), with the interfacial energy decreasing as the number of water molecules increases and first decreasing then increasing as the number of MMT layers grows; by adjusting the mix proportions, the magnitude of the CSH-MMT interfacial energy can be altered, thereby optimizing the strength of the cemented soil.

Temperature control is needed in the construction process of massive concrete and it can avoid the concrete cracks. Prediction of temperature development based on a hydration kinetics model can reduce the need for adiabatic temperature rise tests for concrete. However, the existing hydration kinetics model cannot accurately describe the hydration process of cement, thereby limiting the ability to further accurately predict the temperature rise of concrete based on the hydration kinetics model. This paper aims to establish a new hydration kinetics model, which is based on nucleation and growth model, and to predict the temperature development of concrete with set-controlling admixture based on this model. In this paper, the nucleation and growth of hydration products and the diffusion of free water by the modified boundary of nucleation and growth (BNG) model and the modified Fuji and Kondo’s model are described. The relationship between nucleation rate and apparent activation energy and the relationship between effective diffusion coefficient and apparent activation energy are linear. However, the relationship between growth rate and apparent activation is exponential. Finally, the temperature development of concrete can be calculated by the hydration degree of the cement.

Thermodynamic modeling helps to reveal insights into the basic chemical kinetics of dissolution and precipitation in cementitious materials, but relevant applications to cement-stabilized soils have seldom been reported. Based on the thermodynamic database of Cemdata18 and the pore solution composition of cement-stabilized soils, this study formulated a specialized thermodynamic model, using essential thermodynamic constants for soil minerals that were calculated to ensure the model’s accuracy. Two commercial admixtures of alkaline activator and polynaphthalene sulfonate were selected for the different modification mechanisms and plain and modified cement-stabilized soils were prepared. Compressive strength was tested to determine the specimens for pore solution analysis and the influences of the admixture type and dose on dissolution and precipitation were investigated by modeling the ionic activity products and saturation indexes. An X-ray diffraction (XRD) analysis was performed to verify and complement the thermodynamic results. The major research findings were that (1) thermodynamic modeling can be reliably applied to cement-stabilized soils by providing the essential thermodynamic data and an appropriate product model, (2) the pozzolanic reaction is accelerated by increasing the OH⁻ concentration in the pore solution, while the cement hydration is highly dependent on the dissolution of Ca(OH)₂ and the relevant complexes and (3) the dissolution equilibrium of Ca(OH)₂ is directly affected by the alkaline activator dissolution and is indirectly affected by the polynaphthalene sulfonate adsorption of the reactants.