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建立了基于分子力学计算方法的分子模拟手段,用于研究羟基乙叉二膦酸(HEDP)在方解石{104}表面的吸附特性.分子模拟三维吸附图像显示,HEDP中的膦酸基团中的氧原子具有强烈的负电性,能与晶体表面的阳离子产生强烈的静电吸引作用,形成“立体匹配”吸附结构.计算结果显示,HEDP在方解石面上、台阶和扭折点位置的平均吸附能依次约为-5.2eV,-7.0eV和-23.5eV,表明HEDP强烈地吸附到扭折点位置上,从而影响和抑制台阶的生长.
A molecular modeling method based on molecular mechanics calculation was established to study the adsorption characteristics of hydroxyethylidene diphosphonic acid (HEDP) on the {104} calcite surface. The molecular simulation of three-dimensional adsorption images showed that the HEDP phosphorylated Oxygen atoms have a strong negative charge and can strongly attract the cations on the crystal surface to form a “stereo matching” adsorption structure. The calculated results show that the average adsorption energy of HEDP on the calcite surface, step and kink point, in turn, About -5.2 eV, -7.0 eV and -23.5 eV, indicating that HEDP strongly adsorbs to the kink point, thereby affecting and inhibiting the growth of the step.