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用周期性边界条件下的密度泛函方法,模拟计算了6种有机膦酸阻垢剂[氨基三亚甲基膦酸(ATMP)、甲胺二亚甲基膦酸(MADMP)、甘氨酸二亚甲基膦酸(GDMP)、乙二胺四亚甲基膦酸(EDTMP)、羟基亚乙基二膦酸(HEDP)、氨基亚乙基二膦酸(AEDP)|与方解石(104)晶面的相互作用。结果表明,有机膦酸分子与方解石(104)晶面的结合能排序为ATMP>EDTMP>HEDP>GDMP>AEDP>MADMP。电荷、亲核Fukui指数计算数据表明,膦羧基以及羧基上的氧原子供电子能力很强,与晶面Ca~(2+)之间存在强静电相互作用,是阻垢剂的活性中心。
Six kinds of organic phosphonic acid scale inhibitors [amino trimethylene phosphonic acid (ATMP), methyldimethylene phosphonic acid (MADMP), glycine dimethylene glycol (GDMP), ethylenediamine tetramethylene phosphonic acid (EDTMP), hydroxyethylidene diphosphonic acid (HEDP), aminoethyl diphosphonic acid (AEDP) | interaction. The results showed that the binding energy of organic phosphonic acid molecules to the (104) crystal plane of the calcite was ordered as ATMP> EDTMP> HEDP> GDMP> AEDP> MADMP. Charge, nucleophilic Fukui index calculation data show that phosphine carboxyl and oxygen atoms on the carboxyl-donor ability is very strong, and the crystal plane Ca ~ (2+) there is a strong electrostatic interaction between the scale inhibitor activity center.