Diffusion and physicochemical behavior of chloride and sodium ions in C-S-H gel pores : A molecular dynamics investigation

Abstract

Calcium silicate hydrate (C-S-H) gel is an amorphous material with a complex, disordered structure that complicates the understanding of its atomic-scale properties. While many studies have investigated ionic diffusion in C-S-H pores, the behavior of sodium (

) and chloride (

) ions, particularly in relation to the Ca/Si ratio, is not well understood. In this study, atomistic models of C-S-H were developed with varying Ca/Si ratios, pore sizes, and NaCl concentrations. Molecular dynamics simulations were used to calculate the self-diffusion profiles of

and

ions. Results indicate that pore size strongly affects diffusivity and adsorption through confinement and electrical double layer effects. The solid surface influences ionic mobility up to approximately 1.2 nm. The Ca/Si ratio has minimal impact on the diffusion profiles of non-adsorbed ions, but its rise enhances

mobility near the surface and increases chloride binding capacity, consistent with prior studies.