无机化学学报

粘土的分子力学力场优化及结构、性能研究

OPTIMIZATION OF THE MOLECULAR MECHANICS FORCE FIELD FOR CLAYS AND INVESTIGATION ON THEIR STRUCTURES AND PROPERTIES

作者	单位
贡雪东	南京理工大学化学系，南京 210094
肖鹤鸣	南京理工大学化学系，南京 210094
Erik De vos Burchart	Laboratory of Chemistry and Catalysis, Delft University of Technology, Julianalaan 136, 2628 BL Delft, The Netherlands
Bastiaan Van de Graaf	Laboratory of Chemistry and Catalysis, Delft University of Technology, Julianalaan 136, 2628 BL Delft, The Netherlands

摘要: 以DELPHI分子力学程序优化了粘土力场。计算研究了高岭石、地开石、珍珠陶土、叶蜡石1Tc和叶蜡石2M等五种粘土的结构、电荷分布和红外光谱等性质，所得结果与实验结果比较相符。

关键词: 粘土分子力学几何构型电荷分布红外光谱

基金项目:

Abstract: Molecular mechanical force field for clays has been optimized using DELPHI MM program and employed to study the geometries, charge distributions and infrared spectra of kaolinite, dickite, nacrite, pyrophyllite (1Tc) and pyrophyllite (2M). The calculated results are in agreement with the corresponding available experimental data.

Keywords: clay molecular mechanics geometry charge distribution infrared spectrum

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贡雪东,肖鹤鸣,Erik De vos Burchart,Bastiaan Van de Graaf.粘土的分子力学力场优化及结构、性能研究[J].无机化学学报,1998,14(2):175-180.

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