Amino Aryl Organic Phosphonic Acid Scale And Corrosion Inhibitor Qm / Md Study

Amido aryl phosphonic acid is a kind of scale-corrosion inhibitor; this paperresearched anti-scaling and anticorrosion performances of amido aryl phosphonic acid byusing quantum chemical calculation and molecular dynamics.This paper optimized molecular structures of phosphonic acid by means of densityfunctional theory(DFT) of quantum chemical calculation, at the level of B3LYP with the6-31G~* basis set; calculated atomic charges distribution and atomic distances to receiveactived atoms and matching distances of scale inhibition; be observed highest occupiedmolecular orbit(HOMO) and lowest unoccupied molecular orbit(LUMO) by HOMOcoefficient, LUMO coefficient and orbital contribution; analyzed the relationship withcorrosion inhibition due to comparing frontier orbital energy, natural bond orbital stableenergy and dipole moment; thus this paper investigated the structure-activity relationshipsbetween this kind of phosphonic acid and scale-corrosion inhibition systemically.Molecular dynamics simulations were performed to model the combinative process ofamido aryl phosphonic acid on calcite {110}, {104} surfaces and Fe {100} surface byDiscover module, NVT ensemble and Compass force field, then binding energy, nonbondinteraction energy, theoretic sequence and pair correlation function were obtained todiscuss the interaction and anti-scaling and anticorrosion performances.