【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Ca2+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.更多还原

【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 CaCO₃ 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 Ca²⁺,thereby prohibiting CaCO₃ from further deposition,and fast growth of CaCO₃ 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.更多还原