Chuanlin Hu

Molecular Simulation of the Ions Ultraconfined in the Nanometer-Channel of Calcium Silicate Hydrate: Hydration Mechanism, Dynamic Properties, and Influence on the Cohesive Strength

Reactive force field molecular dynamics was utilized to investigate the structure, dynamics, and mechanical nature of different cations solvated in the nanometer-channel of highly disordered calcium silicate hydrate. The local structures of different cations bonded with hydroxyl groups are characterized by the long spatial correlation, bond angel distribution preference, and featured coordinated number, resembling those of the tetra-/penta-/octahedron for cation-oxygen structure in the defective region of the silicate glass. Al atoms in the interlayer region play a role in bridging the defective silicate chains and enhance the connectivity of the silicate skeleton. Dynamically, the mobility of ultraconfined water molecules and cations is significantly influenced by the ionic chemistry: the residence time for water molecules in the hydration shell of Al and Mg ions is longer than that in the environment of Na and Ca ions. Furthermore, uniaxial tension simulation provides insight that while both the stiffness and cohesive strength of the C-S-H gels are significantly improved due to the silicate-aluminate branch structure formation, sodium ions with unstable Na-O connection weaken the loading resistance of the C-S-H gels. During the tensile process, the hydrolytic reaction is also affected by the cationic type: water molecules coordinated with Al and Mg cations at high stress state are likely to decompose, but those aggregated with sodium ions are hard to be stretched broken due to the low failure stress.

Quantitative characterization and elastic properties of interfacial transition zone around coarse aggregate in concrete

Backscattered electron images (BSE) obtained by scanning electron microscope was used to quantitatively characterize the microstructure of interfacial transition zone (ITZ) in concrete. Influences of aggregate size (5, 10, 20, and 30 mm), water to cement ratio (0.23, 0.35 and 0.53) and curing time (from 3d to 90d) on the microstructure of interfacial transition zone between coarse aggregate and bulk cement matrix were investigated. The volume percentage of detectable porosity and unhydrated cement in ITZ was quantitatively analyzed and compared with that in the matrix of various concretes. Nanoindentation technology was applied to obtain the elastic properties of ITZ and matrix, and the elastic modulus of concrete was then calculated based on the Lu & Torquato model and self-consistence scheme by using the ITZ thickness and elastic modulus obtained from this investigation. The experimental results demonstrated that the microstructure and thickness of ITZ in concrete vary with a variety of factors, like aggregate size, water to cement ratio and curing time. The relative low elastic properties of ITZ should be paid attention to, especially for early age concrete.