Molecular Simulation of Chloride Ion Diffusion Performance in C-S-H Pores under Influence of Different Cations
LI Dong
SANG Wenlong
WU Jieqiong
JIN Liu
Abstract：Based on the molecular dynamics simulation,the effects of four cations(K+,Na+,Ca2+,Mg2+)on the diffusion behavior of chloride ions in the calcium silicate hydrate(C-S-H)pores were investigated.It is found that adsorption capacity of C-S-H for chloride ions is related to its adsorption capacity for cations.Ca2+and Mg2+can promote the adsorption of chloride ions,and the desorption of surface calcium in C-S-H can be easily facilitated into the solution,in which the spatial correlation between chloride ions and pore water is prolonged,resulting in the presence of multiple layers of hydration shells around chloride ions and the reduction of the diffusion ability.Under the combined actions of cations attracted by the C-S-H layer and water molecules,the ranking of diffusion coefficients of chloride ions in C-S-H pores in four solutions is KCl＞NaCl＞CaCl2＞MgCl2.
Keywords：molecular dynamicscalcium silicate hydratechloride ion diffusioncationadsorption capacity
Publication Date：2025-01-27
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：8( 1-8 )