关键词: 阳离子, 氯盐种类, 粉煤灰, 混凝土, 氯离子扩散系数, 分子动力学

Abstract: The effects of potassium, sodium, calcium and magnesium four cation types of chloride salt on chloride diffusion properties of fly ash concrete were studied by RCM method and natural diffusion method. Based on molecular dynamics simulation, the radial distribution functions and mean square displacement curves of K⁺, Na⁺, Ca²⁺, Mg²⁺ and Cl^- five types of ions in aqueous solution were analyzed. The results show that the chloride diffusion coefficient of fly ash concrete is mainly affected by the valence state of cations. The higher the valence state is, the greater the diffusion coefficient is. The diffusion coefficient first increases and then decreases with the increase of chloride ion concentration, and the diffusion coefficient first decreases and then increases with the increase of fly ash content. The reason that cation types affect the chloride diffusion property is the different diffusion capacities of ions. The order of hydration capacity of each ion is Mg²⁺>Ca²⁺>Na⁺>K⁺>Cl^-, and the order of self-diffusion coefficient is Mg²⁺>Ca²⁺>Cl^->K⁺>Na⁺. Mg²⁺ and Cl^- in MgCl₂ both have corrosive effect on fly ash concrete, and Mg²⁺ inhibits the excitation of fly ash activity.

Key words: cation, chloride salt type, fly ash, concrete, chloride diffusion coefficient, molecular dynamics