ATMP及其取代物缓蚀阻垢机理的分子动力学研究

Study of the inhibiton mechanism of the ATMP with the substitutes by Discover module of Material Studio

采用分子动力学方法,模拟计算了缓蚀阻垢剂ATMP及其取代物与方解石(104),(102),(202),(113)面和铁(100)面的相互作用,结果表明:ATMP及其取代物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。同时化合物与方解石晶面间存在较弱的范德华力相互作用。化合物与方解石各晶面的的结合能强弱顺序为(202)>(102)>(113)≈(104),化合物与Fe(100)面作用主要来自于范德华的非键作用,膦酸基团和羧酸基团都有利于缓蚀阻垢效果的增强,膦酸基团对缓蚀阻垢效果的影响更为明显。

Interactions between ATMP with the substtitutes and calcite crystal surface （104）, （113）, （202）, （102） and Fe（100） have been simulated by Discover module of Material Studio. 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 （202）〉（102）〉（113）≈（104）, the main action between the inhibitors and the surface of Fe（100） is the vdw interaction.Results of discover module of material studio indicated that carboxlic group and phosphonate group in these molecules effect the scale and corrosion inhibiton efficiency,and the phosphoate group play more effection on the scale and corrosion inhibiton.