A Molecular Dynamics Study on Aqueous Solutions for Preparation of Hollow CaCO ₃ Particles

Abstract

Calcium carbonate is one of the most abundant minerals and has been widely used in various areas of industry. Molecular dynamics simulations have been performed on the aqueous solutions for preparation of hollow CaCO₃ particles by bubble template method, a novel process proposed by our group. The radial distribution function of ion pairs and self-diffusion coefficient of different ions in the solutions were analyzed. The simulation results revealed the static structures and dynamic behavior of ions in the bulk solutions, which will help to illuminate the formation mechanism of bubble template method.