复配添加剂在硅酸二钙表面吸附性能的耗散粒子动力学模拟

Dissipative particle dynamics of the sadsorption propertiesof compound additives on the surface of dicalcium silicate

  • 摘要: 采用耗散粒子动力学模拟方法(DPD)研究了聚丙烯酸(PAA)与聚乙二醇(PEG)复配添加剂在硅酸二钙表面的吸附性能。为了合理地表征聚合物与硅酸二钙表面的相互作用,聚合物与表面的相互作用通过匹配分子动力学(MD)计算得到的过剩吸附量与DPD计算得到的过剩吸附量来确定,从而实现介观与微观尺度之间的耦合。研究结果表明,PAA5:PEG5复配添加剂吸附效果、驱替水分子的能力以及自身吸附稳定性皆强于单一添加剂PAA、PEG。在PAA5:PEG5复配添加剂在吸附过程中,聚合物PAA与PEG之间存在着协同作用,使其抑制硅酸二钙分解的效果较优。

     

    Abstract: Dissipative Particle Dynamics (DPD) method was used to study the adsorption properties of polyacrylicacid (PAA) and polyethylene glycol (PEG) compound additives on the surface of dicalcium silicate. in order to reasonably characterize the interaction between polymer and dicalcium silicate surface, mesoscopic polymer-surface interactions are determined by matching the surface excess, as computed with atomistic molecular dynamics (MD), with those for DPD, thus realizing a coupling between the mesoscopic and atomistic scales. The results showed that the optimal ratio of compound additive is 5:5, which features better adsorption effect, water displacement ability and self-adsorption stability than that of single PAA or PEG additive. in the adsorption process of PAA5:PEG5 composite additive, there is a synergistic effect between polymer PAA and PEG, which makes it the best inhibitor for decomposition of dicalcium silicate.

     

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