Molecular simulation of oligomer inhibitors for calcite scale

Molecular simulation was performed to study the interaction between CaCO3 crystal and several oligomer inhibitors, by using the equilibrium morphology method to calculate the growth morphology of CaCO3 without inhibitors. The calculated morphology agreed well with SEM photographs. Then, a double-layer model was built to investigate the interaction between calcite crystal and oligomer inhibitors containing maleic anhydride (MA) and acrylic acid (AA). Interaction energy per gram of an oligomer inhibitor was introduced as a scale of inhibition efficiency of different monomers. The results indicated that, for calcite scale inhibition, acrylamide (AM) and vinyl phosphonic acid (VPA) were the most efficient monomers, while allylsulfonic acid (AS) was the poorest. Increasing proportion of AM in dimer inhibitor molecule would improve the inhibition efficiency of MA, though, for a trimer, such as MA–AA–AM, certain sequence of monomers in the inhibitor molecule was necessary besides higher proportion of AM.

Graphical abstractSimulation results show that, for calcite scale inhibition, acrylamide (AM) and vinyl phosphonic acid are the most efficient monomers. Increasing proportion of AM in dimer inhibitor molecule would improve the inhibition efficiency of maleic anhydride (MA), though, for a trimer inhibitor of MA, AM and acrylic acid, certain sequence of monomers in the inhibitor molecule was necessary besides higher proportion of AM.Figure optionsDownload full-size imageDownload as PowerPoint slide