Abstract
Cement materials with calcium silicate hydrate (CSH) gel as the main hydration product have good ability to immobilize heavy metal contaminants. In order to fundamentally understand the curing mechanism of cement materials, the atomic intensity distribution, kinetic properties of Zn2+ ions near the interface of CSH gels were investigated by molecular dynamics method by building a realistic CSH gel nanopore model and aqueous Zncl2 solution. The simulation results show that the interaction between zinc ions and hydrated calcium silicate surface is mainly through the desorption of calcium ions, which leads to the negative charge of the whole hydrated calcium silicate matrix, and thus the adsorption of Zn2+ by coulombic force, and thus the immobilization effect of Zn2+.
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