Understanding the Swelling Behavior of Modified Nanoclay Filler Particles in Water and Ethanol
Understanding the Swelling Behavior of Modified Nanoclay Filler Particles in Water and Ethanol
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DOI：
10.1021/jp512257z
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发表时间：
2015-05
影响因子：
3.7
通讯作者：
Sebastian Metz;Richard L. Anderson;Dawn Geatches;J. L. Suter;R. Lines;H. C. Greenwell
中科院分区：
文献类型：
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作者：
Sebastian Metz;Richard L. Anderson;Dawn Geatches;J. L. Suter;R. Lines;H. C. Greenwell
粘土-聚合物纳米复合材料由于其填料与增强性能的重量比低，提供了轻质而有弹性的材料，具有优异的气体扩散阻隔性能，受到了广泛的关注。在其生产过程中，粘土剥落是一个重要的过程，因为当粘土矿物薄片完全分离并以首选方向分散在聚合物基质中时，屏障性能就会得到最大程度的增强和改善。在这项研究中，我们研究了黏土膨胀——导致剥落的第一步——使用分子动力学来生成三种类型的粘土矿物——蒙脱土、蛭石和钙石——在水和乙醇中的层间Na+阳离子和/或三种季铵表面活性剂的溶剂化能量、膨胀曲线和原子密度剖面。基于所提供的模拟的分析可以帮助区分矿物/表面活性剂/溶剂体系的有利和不利膨胀剖面，从而指导…
Clay–polymer nanocomposite materials have gained much attention owing to their low weight ratio of filler to reinforcement properties, delivering lightweight yet resilient materials with excellent barrier properties to gas diffusion. An important process in their production is clay exfoliation, as maximum reinforcement and improvement of barrier properties occur when the clay mineral platelets are fully separated and dispersed through the polymer matrix with a preferred orientation. In this study we examine clay swelling—the first step leading to exfoliation—using molecular dynamics to generate solvation energetics, swelling curves, and atomic density profiles of three types of clay minerals—montmorillonite, vermiculite, and hectorite—with interlayer Na+ cations and/or three quaternary ammonium surfactants in water and ethanol. Analysis based on the provided simulations can help to distinguish between favorable and unfavorable swelling profiles of mineral/surfactant/solvent systems and therefore guide fur...