Understanding the nucleation and growth mechanisms of calcium oxalate in aqueous solution by computer simulation

Abstract

This study investigated the nucleation and growth mechanisms of calcium oxalate in aqueous solution through the use of atomistic computer simulation based on both force fields and density functional theory. As a result, this research has shed light on the initial speciation and cluster formation of calcium oxalate in water, as well as on the structures and stability of the solid anhydrous phase.