Molecular dynamics study on the interaction of tricalcium silicate/polymer composites.

[Display omitted] • The adsorption of electroneutral polymers by C 3 S is mainly promoted by H-bonds. • Calcium dissociation from C 3 S can be facilitated by polymer adsorption. • Larger polarity of groups leads to stronger H-bonds with C 3 S and water molecules. • The O d in carboxyl groups of PAA plays a major role in water adsorption. • PVA significantly agglomerates due to the H-bonds formed inside polymer molecules. Polymer is extensively applied in the cement system, while its interaction with cement clinker is still much elusive. The behavior of polymers, containing carboxyl, hydroxyl and ether groups respectively, at the tricalcium silicate (C 3 S) interface is investigated utilizing molecular dynamics. The adsorption of electroneutral polymers by C 3 S is promoted by H-bonds, rather than the Ca-O ionic bonding. Calcium dissociation from C 3 S can be facilitated by polymer adsorption, while the dissociated calcium in the aqueous solution is barely adsorbed by the polymers. The results indicate the phenomenon that C 3 S dissolution is restricted but the dissolved calcium from cement increases. [ABSTRACT FROM AUTHOR]