Adsorption and Precipitation of Organic Phosphonates onto the Calcite Stepped Surfaces

摘要

The inhibition of calcite growth in the presence of seven phosphonates (AMP ～ DTPMP) was investigated by means of molecular dynamic simulation in industrial water environment. It has been found that the phosphonic molecules can energetically interact well with the calcite (104) stepped surfaces at the stepped dihedral sites. Furthermore, the strength of adsorption is DTPMP > HDTMP > TDTMP > EDTMP > NTMP > NDP > AMP based on the binding energy including strong electrostatic interactions between the oxygen atom in phosphonic functional groups and the calcium ions of the calcite (104) surface, and the formation of hydrogen bond. The results indicate that the phosphonic group number and the length of the backbone methylene chain play an important role in inhibitor effectiveness.