Influence of poly acrylic acid on the dispersion of calcite nano-particles

Dispersive calcite (CaCO3) nano-particles with a primary particle size of about 100 nm and an average agglomerate size of about 2.8 μm were synthesized via carbonation in the presence of poly acrylic acid (PAA). The experimental results showed that PAA was liable to be adsorbed on the calcite surface, leading to the decrease of the agglomeration size from 8.7 μm to 2.8 μm and the zeta potential from −8.5 mV to −28.6 mV. The deformation and adsorption behaviors of PAA on the typical planes of calcite were studied by the molecular simulation method, using DISCOVER model and the COMPASS force field. The simulation results indicated that PAA was easy to be deformed and adsorbed on the calcite planes owing to mainly the coulomb interaction as well as the possible formation of CaO and hydrogen bonds between PAA and calcite. The adsorption tendency of PAA on the CaCO3 planes was as follows based on the values of the corresponding interaction energies: (2 0 2) > (1 1 6) > (1 1 3) > (0 1 8) > (1 1 0) > (1 0 4).