Molecular dynamics simulation of TCDD adsorption on organo-montmorillonite

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• 作者：Runliang Zhu^a ; ^b ; ^{zhurunliang@gmail.com} ; Wenhao Hu^a ; Zhimin You^a ; Fei Ge^a ; Kaixun Tian^a
• 关键词：Organo-montmorillonite ; Adsorption ; Molecular dynamics simulation ; Hydrophobic organic contaminants
• 刊名：Journal of Colloid and Interface Science
• 出版年：2012
• 期刊代码：125_00219797
• 类别：ch
• 出版时间：1 July, 2012
• 卷：377
• 期：1
• 页码：328-333
• 文件大小：1385 K

摘要

In this work, molecular dynamics simulation was applied to investigate the adsorption of Tetrachlorodibenzo-p-Dioxin (TCDD) on tetramethylammonium (TMA) and tetrapropylammonium (TPA) modified montmorillonite, with the aim of providing novel information for understanding the adsorptive characteristics of organo-montmorillonite toward organic contaminants. The simulation results showed that on both outer surface and interlayer space of TPA modified montmorillonite (TPA-mont), TCDD was adsorbed between the TPA cations with the molecular edge facing siloxane surface. Similar result was observed for the adsorption on the outer surface of TMA modified montmorillonite (TMA-mont). These results indicated that TCDD had stronger interaction with organic cation than with siloxane surface. While in the interlayer space of TMA-mont, TCDD showed a coplanar orientation with the siloxane surfaces, which could be ascribed to the limited gallery height within TMA-mont interlayer. Comparing with TMA-mont, TPA-mont had larger adsorption energy toward TCDD but smaller interlayer space to accommodate TCDD. Our results indicated that molecular dynamics simulation can be a powerful tool in characterizing the adsorptive characteristics of organoclays and provided additional proof that for the organo-montmorillonite synthesized with small organic cations, the available interlayer space rather than the attractive force plays the dominant role for their adsorption capacity toward HOCs.