Structure, orientation, and dynamics of water-soluble ions adsorbed to basal surfaces of calcium monosulfoaluminate hydrates.

Transport of water molecules and chloride ions in nanopores of hydrated cement paste (HCP) is proven to adversely affect the long-term durability of reinforced concrete structures exposed to seawater or deicing salts. The resistance against chloride attack is primarily associated with the chloride binding capacity of the main HCP constituents. Experimental tests revealed that AFm phases of HCP play a central role in binding the chloride ions.

Atomic-scale investigation of physical adsorption of water molecules and aggressive ions to ettringite's surfaces.

The strength and durability of cementitious composite materials are adversely affected by the ingress of water molecules and aggressive ions into their intrinsic meso- and nano-pore spaces. Among various phases of hydrated cement paste (HCP), aluminum-rich phases play an important role in controlling the diffusivity of aqueous solutions, which can contain aggressive ions. To this date, however, there has been no systematic study to understand the adsorption mechanisms and chloride binding capacity of the aluminum-rich phases of HCP.

Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate Effects.

Understanding the structural, thermal, and mechanical properties of thaumasite is of great interest to the cement industry, mainly because it is the phase responsible for the aging and deterioration of civil infrastructures made of cementitious materials attacked by external sources of sulfate. Despite the importance, effects of temperature and strain rate on the mechanical response of thaumasite had remained unexplored prior to the current study, in which the mechanical properties of thaumasite are fully characterized using the reactive molecular dynamics (RMD) method. With employing a first-principles based reactive force field, the RMD simulations enable the description of bond dissociation and formation under realistic conditions.