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Molecular Dynamics Study on the Structure and Dynamics of NaCl Solution Transport in the Nanometer Channel of CASH Gel

The transport of water molecules and ions in the nanopores of calcium aluminosilicate hydrate (CASH) influences the durability and sustainability of environmentally friendly cement-based materials with industrial waste substitution. In this study, molecular dynamics was utilized to study aqueous NaCl solution capillary transport through the calcium silicate hydrate (CSH) and calcium aluminosilicate hydrate (CASH) gel pore with pore size of 3.2 nm. The invading depth for the NaCl solution advancing frontier with meniscus shape follows a parabolic relation as a function of time, consistent with the classic Lucas–Washburn equation in capillary adsorption theory. As compared with the solution transport in the CSH pore, both water molecules and ions migrate more slowly in the gel pore of CASH, and sodium ions accumulate in the entrance region of the gel pore. The incorporation of Al atoms in the silicate substrate resists the ingress of ions and water. The Al–Si substitution on the CASH interface enhances the ...