Small-Molecular-Weight Additives Modulate Calcification by Interacting with Prenucleation Clusters on the Molecular...

Area of Science:

• Materials Science
• Geochemistry
• Biomineralization

Background:

• Small-molecular-weight (MW) additives influence amorphous calcium carbonate (ACC) formation in various natural and industrial processes.
• The precise role of these additives in regulating ACC stability and composition remains incompletely understood.

Purpose of the Study:

• To elucidate the molecular mechanisms by which small-MW additives affect CaCO3 solutions and solid ACC.
• To investigate the interaction between additives and prenucleation clusters (PNCs) during ACC formation.

Main Methods:

• Molecular dynamics simulations and experimental characterization of CaCO3 precipitation in the presence of additives.
• Tracing the incorporation of additives into ACC structures to understand their stabilization effects.

Main Results:

• Potent antiscalants inhibit ACC precipitation by actively interacting with and integrating into PNCs.
• Only additives that interact with PNCs are incorporated into the ACC structure, significantly enhancing its stability.
• The selective incorporation of additives serves as a chemical label confirming ACC's PNC-derived origin.

Conclusions:

• ACC is a precipitate derived from molecular prenucleation clusters.
• Additive-cluster interactions are key to controlling ACC stability and composition.
• Findings pave the way for developing novel, sustainable antiscalants for industrial and biomineralization applications.