DFT Study on the Compatibility Between Bentonite Clay Mineral and Hydration Products With the Polycarboxylate Water Reducer in the Cement Hydration Process

As one of the most used grouting materials, cement has characteristics low price and a wide resource raw material. With in-depth research application admixture, compatibility between different water-reducing agents clay become critical factors that affects hydration process. Due to adsorption on additives, dispersion efficiency water reducer will be reduced, also strength impermeability products adversely affected. This paper studies PCE superplasticizers bentonite minerals using molecular simulation technique. Results showed there is competitive when admixture participates in reaction, additives are likely adsorb CH rather than minerals, while energy product C-S-H highest, thus preferential order admixtures could obtained. PDOS (partial density states) analysis concluded some new characteristic peaks rearrangement bonding orbitals may appear after adsorption, with peak value higher jennite, which consistent energy. study aims reveal interaction mechanism hoping fully utilize advantages both