Molecular Dynamics Simulation on Aqueous Solution of Calcium Carbonate System

摘要

Molecular dynamics simulation was used to investigate two models of aqueous solution of calcium carbonate system between 283K and 373K. The diffusion coefficients of water molecules demonstrated that both the electropositive surface (110) on Model-I and neutral surface (104) on Model-II showed interaction with the water molecules, and the surface (110) exhibited stronger electrostatic interaction with water molecules than the latter, besides obvious anomaly appeared near 343K on Model-I. On the other hand, surface (110) exhibited anomalous influences on Ca~(2+) and CO_3~(2-) ions near 313K and 343K on Model-I, and only a broad anomaly on CO_3~(2-) ions near 343K on Model-II. The binding energies between surface (110)/(104) and Ca~(2+) /CO_3~(2-) ions demonstrated that the surface (104) were more favorable for the growth of the new crystal but weak for the diffusion.