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研究中发现膦酰基羧酸调聚物(POCA)对碳钢的缓蚀作用良好,而丙烯酸与2-丙烯酰胺-2-甲基丙基磺酸的共聚物(AA- AMPS共聚物)则几乎无缓蚀作用。量子化学方法计算表明POCA调聚物的前线HOMO分子轨道能量较AA-AMPS共聚物大,所以POCA更容易为铁的空d轨道提供电子;AA-AMPS共聚物中对HOMO轨道电荷密度贡献较大的主要是AMPS分子中酰胺基团的N和O原子,O原子的电子轨道布居数虽然较大,但贡献却比N原子小(10%左右),而N原子贡献虽然较大(75%左右),但电子轨道布居数小,因此很难在酰胺基团处与金属吸附。POCA分子中膦酰基基团的P原子和O原子对HOMO轨道电荷密度贡献分别达到70%和20%,且其轨道电子布居数较大,因此较容易通过膦酰基与金属配位吸附而缓蚀性能良好。POCA的缓蚀功能由引入链分子中的膦酰基基团获得,羧酸基团和磺酸基团基本无作用。
It was found that the phosphonocarboxylic acid telogen (POCA) had a good corrosion inhibition on carbon steel and the copolymer of acrylic acid and 2-acrylamide-2-methylpropane sulfonic acid (AA-AMPS copolymer) No corrosion effect. Quantum chemistry calculations show that the frontier HOMO molecular orbital energies of POCA telomers are larger than that of AA-AMPS copolymers, so that POCA is more likely to donate electrons to the empty d orbitals of iron. AA-AMPS copolymers contribute significantly to the HOMO orbital charge density Is mainly the N and O atoms of the amide group in the AMPS molecule. The electron orbit population of O atoms is larger than that of the N atom (about 10%), while the contribution of N atoms is larger (75% ), But the electron orbital population is small, so it is difficult to adsorb the metal at the amide group. The P atoms and O atoms of the phosphono groups in POCA molecule contribute 70% and 20% respectively to the charge density of HOMO orbitals, and their orbital electron population is relatively large, so they are easier to be absorbed by the coordination of the phosphono group and the metal Erosion performance is good. The corrosion inhibition function of POCA is obtained by the phosphono group introduced into the chain molecule, and the carboxylic acid group and the sulfonic acid group have little effect.