【摘要】 采用分子动力学方法,模拟计算了阻垢剂HEDP及其取代物与方解石（104）,（102）,（202）,（113）面的相互作用,计算并分析了阻垢剂与方解石（104）,（102）,（202）,（113）面作用的相互作用能,包括结合能,库仑能和范德华作用能。并且分析了方解石（104）晶面上的钙离子与阻垢剂中双键氧原子、整个（104）晶面与阻垢剂中所有氧原子之间和整个（104）晶面与整个阻垢剂分子之间的对关联函数,结果表明:阻垢剂分子中的氧原子与碳酸钙的Ca²⁺形成的离子键对吸附起到了主要作用,同时阻垢剂与晶面间存在较弱的范德华力相互作用,阻垢剂与各晶面的的结合能强弱顺序为（102）>（202）≥（113）≈（104）。苯环的大π键有利于阻垢效果的提高。更多还原

【Abstract】 Interactions between HEDP with the substtitutes and calcite crystal surface(104),(113),(202),(102) have been simulated by Discover module of Material Studio.We calculate and analysis interaction energy between the scale inhibitors and calcite crystal surface(104),(113),(202), (102),include binding energy,coulomb energy and van der Waals energy.We also analysis pair correlation functions of the calcium ions of calcite(104) surface and oxygen atoms of the double bonds of the molecules,the total calcite(104) surface and all oxygen,and the calcite(104) surface and the total molecules.We can find that the oxygen atoms of the inhibitors and the calcium atoms of calcite form strong electrovalent and weak Vdw interaction also exists between scale inhibitors and calite surfaces.The binding energy has the sequence of(102)>(202)≥(113)≈(104).Theπbond of benzene be good to scale inhibitor effectiveness.更多还原