| 高岭石/二甲基亚砜插层复合物结构模拟 |
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| 引用本文： | 周熠,程宏飞,杜贝贝,张帅,刘钦甫.高岭石/二甲基亚砜插层复合物结构模拟[J].人工晶体学报,2017,46(1):26-32. |
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| 作者姓名： | 周熠 程宏飞 杜贝贝 张帅 刘钦甫 |
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| 作者单位： | 中国矿业大学 北京 地球科学与测绘工程学院,北京,100083 |
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| 基金项目： | 国家自然基金(41602171)，北京市自然基金(8164062)，北京市科技新星计划(XXJH2015B081)，北京市优秀人才计划(2014000020124G164) |
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| 摘 要： | 以张家口宣化高岭土为原料,制备高岭石/二甲基亚砜( dimethylsulfoxide, DMSO)插层复合物。利用X射线衍射( X-ray diffraction, XRD ),傅里叶红外光谱( Fourier transform infrared spectracopy, FT-IR ),热重-差热分析( Thermogravimetric-differential thermal analysis, TG-DTA)对制备的复合物进行表征。其中,XRD和FT-IR显示二甲基亚砜分子已进入高岭石层间,使其层间距由0.718 nm增加至1.130 nm。 TG-DTA结果表明插层复合物热相变经历以下三个阶段：二甲基亚砜分子脱嵌(约199℃),脱羟基(约522℃),高岭石重结晶(997℃)。此外,依据表征结果推测二甲基亚砜分子在高岭石层间存在形式,构建了复合物体系的结构模型,并对高岭石/二甲基亚砜插层作用机理进行了讨论。
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| 关 键 词： | 高岭石 二甲基亚砜 插层复合物 分子动力学模拟 |
Structure Modeling of Dimethylsulfoxide Intercalating into Kaolinite |
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| ZHOU Yi,CHENG Hong-fei,DU Bei-bei,ZHANG Shuai,LIU Qin-fu.Structure Modeling of Dimethylsulfoxide Intercalating into Kaolinite[J].Journal of Synthetic Crystals,2017,46(1):26-32. |
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| Authors: | ZHOU Yi CHENG Hong-fei DU Bei-bei ZHANG Shuai LIU Qin-fu |
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| Abstract: | Kaolinite/DMSO intercalation complex was prepared with kaolin in Xuanhua, Zhangjiakou. X-ray diffraction ( XRD) , Fourier transform infrared spectracopy ( FT-IR) , Thermogravimetric-differential thermal analysis ( TG-DTA) were used to characterize the complex. Of which, XRD and FT-IR show that DMSO has already insert into interlayer of kaolinite, and the interlayer spacing expands from 0. 718 nm to 1. 130 nm. TG-DTA shows thermal transformation of complex goes through three phases de-intercalation of DMSO ( about 199 ℃) , dehydroxylation ( about 522 ℃) , recrystallization of kaolinite ( 997 ℃) . Moreover, the existing form of DMSO in the kaolinite layers has been surmised according to the characterization results, the structural modeling is constructed in terms of molecular dynamics simulation, and the kaolinite/DMSO intercalating mechanism is discussed. |
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| Keywords: | kaolinite DMSO intercalation complex molecular dynamics simulation |
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