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Influence of poly acrylic acid on the dispersion of calcite nano-particles

机译:聚丙烯酸对方解石纳米粒子分散性的影响

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Dispersive calcite (CaCO_3) nano-particles with a primary particle size of about 100nm and an average agglomerate size of about 2.8 μm were synthesized via carbonation in the presence of poly acrylic acid (PAA). The experimental results showed that PAA was liable to be adsorbed on the calcite surface, leading to the decrease of the agglomeration size from 8.7 μm to 2.8 μm and the zeta potential from -8.5 mV to -28.6 mV. The deformation and adsorption behaviors of PAA on the typical planes of calcite were studied by the molecular simulation method, using DISCOVER model and the COMPASS force field. The simulation results indicated that PAA was easy to be deformed and adsorbed on the calcite planes owing to mainly the coulomb interaction as well as the possible formation of Ca-O and hydrogen bonds between PAA and calcite. The adsorption tendency of PAA on the CaCO_3 planes was as follows based on the values of the corresponding interaction energies: (202) > (116) > (113) > (018) > (110) > (104).
机译:在聚丙烯酸(PAA)的存在下,通过碳化合成具有约100nm的初级粒径和约2.8μm的平均附聚物尺寸的分散方解石(CaCO_3)纳米颗粒。实验结果表明,PAA易于吸附在方解石表面,从而导致团聚尺寸从8.7μm减小至2.8μm,ζ电位从-8.5 mV减小至-28.6 mV。利用分子模拟方法,利用DISCOVER模型和COMPASS力场,研究了PAA在方解石典型面上的变形和吸附行为。模拟结果表明,PAA易于变形和吸附在方解石平面上,这主要归因于库仑相互作用以及PAA与方解石之间可能形成Ca-O和氢键。基于相应的相互作用能的值,PAA在CaCO_3平面上的吸附趋势如下:(202)>(116)>(113)>(018)>(110)>(104)。

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