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标题：Probing the Inhibitory Mechanism of Calcite Precipitation by Organic Phosphonates in Industrial Water Cooling System
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作者：Mingzhu Xia ; Chunyu Chen
期刊名称：International Journal of Environmental Science and Development
印刷版ISSN：2010-0264
出版年度：2015
卷号：6
期号：4
页码：300-304
DOI：10.7763/IJESD.2015.V6.607
摘要：AbstractThe effect of three phosphonic acids (ethylene diamine tetra (methylene phosphonic acid), EDTMP; hexamethylene diamine tetra (methylene phosphonic acid), HDTMP; and diethylene triamine penta (methylene phosphonic acid), DTPMP on the growth of CaCO3 HDTMP. Meanwhile, the interaction of three phosphonic acids with the calcite (104) surface has been also studied by means of molecular dynamic simulation under the periodic boundary condition in industrial water environment. The results indicate that strong electrostatic interactions between the oxygen atom in phosphonate functional groups and the Ca2+ of the calcite (104) face play a dominant role in their adsorption. For the calcite (104) surface, the binding energy has a sequence in agreement with the pHCM experiment. The weakest inhibition of CaCO3 is HDTMP because of the only one phosphonate group in contact well with the surface.
关键词：Phosphonate; pH curve method; inhibition; molecular dynamic simulation