| 基于分子模拟方法的HEDP阻垢机理研究 |
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| 引用本文： | 李杰,林紫嫣.基于分子模拟方法的HEDP阻垢机理研究[J].同济大学学报(自然科学版),2006,34(4):518-522. |
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| 作者姓名： | 李杰 林紫嫣 |
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| 作者单位： | 同济大学,物理系,上海,200092 |
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| 摘 要： | 运用分子模拟的计算方法，模拟了羟基亚乙基二膦酸（HEDP）分子在方解石{104}面上扭折点处的吸附，以及方解石{104}面上扭折点附近碳酸钙分子的沉积过程．计算结果清楚地表明，HEDP分子的膦酸基团中的负电基团与方解石晶体扭折点处的Ca^2＋发生了强烈的静电作用，使HEDP分子牢固地吸附在扭折点上，从而抑制了碳酸钙分子的沉积，并阻断了扭折点处碳酸钙分子的快速生长．分子模拟计算证实HEDP的阻垢效果来自扭折点的吸附．
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| 关 键 词： | 阻垢剂 羟基亚乙基二膦酸 方解石 半经验分子轨道理论 分子力学 |
| 文章编号： | 0253-374X（2006）04-0518-05 |
| 收稿时间： | 09 24 2004 12:00AM |
| 修稿时间： | 2004-09-24 |
Research of the HEDP Inhibition Based on Molecular Modeling |
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| LI Jie,LIN Ziyan.Research of the HEDP Inhibition Based on Molecular Modeling[J].Journal of Tongji University(Natural Science),2006,34(4):518-522. |
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| Authors: | LI Jie LIN Ziyan |
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| Institution: | Department of Physics, Tongji University, Shanghai 200092, China |
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| Abstract: | The 1-hydroxy ethylidene-1,1-diphosphonic acid(HEDP) adsorption at the kink site on {104} plane of calcite crystallite and the deposition of CaCO_3 near that kink site have been simulated by the computational method of the molecular modeling.The energetic calculation clearly demonstrates that HEDP can be strongly adsorbed around kink site,which shows a strong electrostatic interaction between PO~(2-)_3 and Ca~(2 ),thereby prohibiting CaCO_3 from further deposition,and fast growth of CaCO_3 of the kink site is blocked.Molecular modeling computational method proves that the obvious inhibition effect of HEDP comes from the adsorption around kink site. |
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| Keywords: | scole inhibitor HEDP(1-hydroxy ethylidene-1 1-diphosphonic acid) calcite semi-(empirical) molecular orbital theory molecular mechanics |
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