Molecular dynamics study on the interaction of phosphorus building gypsum /surfactant composites.

ABSTRACT

While surfactants are widely used in phosphogypsum, their interactions with the phosphogypsum-water interface remain unclear. This study investigates the impact of three types of surfactants, namely polycarboxylate-based surfactant (PCE-TPEG), naphthalene-based surfactant (NS), and melamine-based surfactant (MS), on the performance of phosphorus building gypsum (PBG). Additionally, a nanoscale model of the PBG-surfactant-water interface is constructed using molecular dynamics to elucidate the mechanisms underlying the interaction between different surfactants and PBG at multiple scales. The results demonstrate that all surfactants enhance the mechanical properties of PBG. PCE-TPEG exhibits the most pronounced improvement. In the model, PCE-TPEG molecules likely undergo comb-like adsorption, while NS and MS molecules tend to adsorb on both ends of the crystal plane. Changes in the potential difference between CaSO4·2H2O and H2O, as well as between CaSO4·2H2O and the surfactant, play a crucial role in adsorption. PCE-TPEG, NS, and MS molecules tend to spread horizontally in a vacuum state. With the addition of water molecules, they transition to spatial adsorption. Ca2+ easily interacts with -COO- and -SO3- groups, leading to reduced migration and flexibility of the main chain. The adsorption process of surfactants at the gypsum-water interface occurs spontaneously and Electrostatic forces are the main driving factor. This study contributes to a more comprehensive understanding on the behaviour of the phosphorus building gypsum/surfactant composites.