Of Hedp And Atmp And Its Substitutes Corrosion And Scale Inhibition Performance Of The Qc / Md Study

The structures of ATMP with the substitutes and amido phosphonic acids were optimized by means of density functional theory(DFT) of quantum chemical calculation, at the level of B3LYP with the 6-31G~* basis set. Some quantum parameters were calculated, such as: atomic charges, highest occupied molecular orbit energies (HOMO) and lowest unoccupied molecular orbit energies (LUMO),△E and Fukui indices. The relationship between the quantum parameters and inhibition efficiency has been analyzed. The atomic charges and abilities of offering electron of the oxygen atoms of phosphonic carboxyl and carboxyl in the ATMP with the substitutes have great relationship of the inhibition efficiency. The abilities of incepting electron of the benzene ring in amido phosphonic acids has great relationship of the corrosion inhibition efficiency.Interactions between HEDP and ATMP with the substtitutes and calcite crystal surface (104), (113), (202), (102) and Fe (100) surface have been simulated by Discover module of Material Studio. The simulation was performed at NVT ensemble and Compass force field, then binding energy, nonbond interaction energy, theoretic sequence and pair correlation function were obtained to discuss the mechanism of scale inhibition and corrosion inhibition. We can compare the inhibition efficiency by the binding energy,we can find that the oxygen atoms of the inhibitors and the calcium atoms of calcite form strong electrovalent by pair correlation function analysis.