Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (02): 143-148. Previous Articles     Next Articles

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膦系阻垢剂阻碳酸钙垢机理的研究

夏明珠1,雷武1戴林宏1,褚玉婷2王风云*,1   

  1. (1南京理工大学工业化学研究所 南京 210094)
    (2盐城工学院博雅学院 盐城 224003)
  • 投稿日期:2009-01-12 修回日期:2009-06-10 发布日期:2010-03-17
  • 通讯作者: 王风云 E-mail:wangfywater@yahoo.com.cn

Study of the Mechanism of Phosphonate Scale Inhibitors againist Calcium Carbonate Scale

Xia Mingzhu1 Lei Wu1 Dai Linhong1 Chu Yuting2 Wang Fengyun*,1   

  1. (1 Industrial Chemistry Institute, Nanjing University of Science and Technology, Nanjing 210094)
    (2 Boya College, Yancheng Technology College, Yancheng 224003)
  • Received:2009-01-12 Revised:2009-06-10 Published:2010-03-17

The scale inhibition ability of HEDP, PBTCA, ATMP and EDTMP was investigated through the static scale inhibition experiments in simulated circulating water, as a function of inhibitor concentration. The results allow us to give the following order of inhibitor effectiveness: HEDP>PBTCA>ATMP>EDTMP. Meanwhile, molecular dynamic simulations of the interactions of the negatively divalent ion of phosphonates with calcite surfaces (104), (102), (202) and (113) indicate that ion bonds between the phosphonate functional groups or carboxylic acid groups of inhibitors and the Ca2+ of calcite play the dominant role in their adsorption, and weak vdW interaction also exists. The binding energy has the sequence of (113)≥(102)≥(202)>(104), the scaling inhibition effect is enhanced by hydrogen bond formed between hydroxyl group of scale inhibitor and the crystal surface, and the different sites of carboxyl groups result in different influence on scale inhibition. The analysis of correlation of scale inhibition results with molecular dynamic simulations suggests that the adsorption of inhibitors on the surface (104) and (102) be central.

Key words: phosphonate scale inhibitor, static scale inhibition, molecular dynamic simulation, linear regression