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CO2插层作用下有机蒙脱土膨胀/结构行为的分子模拟 被引量:2

Molecular Simulation on Swelling/Strctural Behavior of Organoclay with CO_2 Intercalation
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摘要 运用蒙特卡洛分子模拟方法,依据能量最小原则,从微观水平研究了二氧化碳环境下钠蒙脱土及表面活性剂改性有机蒙脱土的膨胀性能和层间结构。模拟结果表明,蒙脱土晶面间距随着层间二氧化碳含量增加而膨胀增大,其中有机蒙脱土表现出更强烈的膨胀性能。通过结构分析,层间二氧化碳随着蒙脱土晶面间距的增大而出现明显的多层分布现象,其中层间表面活性剂随着二氧化碳含量的变化而形成不同的结构形态。 Monte Carlo simulations were carried out to investigate the swelling behavior and interlayer molecular structures of Na-montmorillonite and alkylammonium-modified montmorillonite in the situation of CO2 intercalation.The simulated results indicate that the stable spacing of the montmorillonite increases with the CO2 content and the organoclay exhibits an enhanced swelling behavior.The structure analysis also reveals that the CO2 layering occurs during the montmorillonite expansion,in which several stable states of interlayer surfactant exist with increasing content of CO2.
出处 《材料科学与工程学报》 CAS CSCD 北大核心 2016年第2期237-241,共5页 Journal of Materials Science and Engineering
基金 国家自然科学基金资助项目(21176114)
关键词 分子模拟 超临界二氧化碳 蒙脱土 表面活性剂 膨胀 molecular simulation supercritical carbon dioxide montmorillonite surfactant swelling
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参考文献36

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