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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Ca~(2+)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。
The interaction between scale inhibitor HEDP and its substitutes and calcite (104), (102), (202) and (113) surfaces was simulated and calculated by molecular dynamics method. ), (102), (202) and (113), including the binding energy, coulomb energy and Van der Waal’s action energy. And the double bond oxygen atoms in the calcium ion on calcite (104) crystal surface and the scale inhibitor were analyzed. All of the oxygen atoms in the entire (104) crystal surface and scale inhibitor, and the entire (104) crystal surface and the entire scale inhibition The results showed that the ionic bond formed by oxygen atoms in scale inhibitor molecules and Ca2 + in calcium carbonate played a major role in the adsorption, and at the same time, there existed between scale inhibitor and crystal plane The weaker van der Waals interactions and the order of binding energy of scale inhibitor to each crystal plane are (102)> (202) ≥ (113) ≈ (104). Big π bond benzene ring is conducive to scaling efficiency.