Effect of sodium gluconate on molecular conformation of polycarboxylate superplasticizer studied by the molecular dynamics simulation

Sodium gluconate (SG) has been accepted as one of the main additional components in polycarboxylate superplasticizer (PCE) system, due to its excellent retarding effect. While the negative effect on dispersion of PCE was reported in the literature, the reason was not completely revealed. In this study, molecular dynamics simulation was used to investigate the mutual influence between SG and PCE in calcium hydroxide (CH) solution. Radial distribution function (RDF) was used to analyze the effects of SG on the complexation of PCE with Ca2+. Radius of gyration (Rg) was adopted to characterize the conformations of the backbone and side chains of PCE in CH solution. Finally, several adsorption and dispersion models were proposed. The results showed that the presence of SG would perturb adsorption of PCE, which was one of the main reasons that affected the dispersion ability of PCE. SG could preferentially combine with Ca2+ so that less amount of Ca2+ is available for combination of PCE, and this could extend the main chain of PCE and show advantage for PCE adsorption. Besides, adding SG could squeeze the side chains of PCE, which would put a negative effect on the dispersion. These findings gave deeper insight into understanding the dispersion mechanism of PCE-SG system.