Nanoscale insight on the durability of magnesium phosphate cement: a molecular dynamics study

The sustainable green building material magnesium phosphate cement (MPC) is widely used in the fields of solidifying heavy metals and nuclear waste and repair and reinforcement. Magnesium potassium phosphate hexahydrate (MKP) is the main hydration product of MPC. The transport of water and ions in MKP nanochannels determines the mechanical properties and durability of MPC materials. Herein, the interface models of MKP crystals with sodium chloride solution in the [001], [010] and [100] direction were established by molecular dynamics. The interaction of the MKP interface with water and ions was studied and the durability of MPC in sodium chloride solution was explained at the molecular level. The results show that a large number of water molecules are adsorbed on the MKP crystal surface through hydrogen bonds and Coulomb interactions; the surface water molecules have the bigger dipole moment and the dipole vector of most of the water molecules points to the solid matrix, when the crystal surfaces of the three models all show hydrophilicity. In addition, plenty of sodium ions are adsorbed at the MKP interface, and some potassium ions are desorbed from the matrix. In the MKP[001] model, the amount of potassium ions separated from the matrix and diffused into the solution is the highest and the interface crystal is the most disordered. Due to the attack of water and ions, the K–Os bond loses its chemical stability and the order of the MKP crystal is destroyed, which explains the decline of MPC performance after the erosion of sodium chloride solution at the molecular level. Besides, in the three models, the Na–Cl ion bond is more unstable than the K–Cl ion bond due to the smaller radius of the sodium atom. The stability of ionic bonds in the models is as follows: MKP[010] > MKP[100] > MKP[001].