PAMAM对硅垢的抑制作用及其阻垢机理的MD模拟

Anti-scaling effect of PAMAM and molecular dynamics simulation of scale inhibiting mechanism on silica scale

以乙二胺、丙烯酸甲酯和甲醇为原料,合成不同代数的树状大分子聚酰胺—胺(PAMAM)作为硅垢阻垢剂,采用红外光谱和元素分析方法对产品进行表征,应用分子动力学模拟方法,研究PAMAM与硅酸分子之间的相互作用。结果表明:在pH为7,代数为G1.0,质量浓度为40 mg/L,作用时间为24 h时的静态防垢率为79.61%。阻垢效果最好的G1.0-PAMAM在阻垢过程中主要为吸附反应,由静电相互作用和氢键相互作用组成。该结果为研发更高效的阻垢剂提供参考。

A series of polyamidoamine dendrimers(PAMAM)were synthesized as the scale inhibition on silica scale from ethylenediamine,methyl acrylate and methanol.The purity and structure were detected by element analysis and FT-IR spectrum.And the interaction between PAMAM and silicic acid molecules was studied by molecular dynamics simulation method.The experiment results indicate that the scale inhibition rate reach 79.61%at pH 7 and mass concentration is 40 mg/L of G1.0-PAMAM for 24 h.The main reaction of G1.0-PAMAM with the best scale inhibition effect is adsorption reaction in the scale inhibition process,which is composed of electrostatic interaction and H-bond interaction.This research has important practical significance for elucidating the scale inhibition mechanism and developing more efficient scale inhibitors.