| 高岭石吸附乙烯和苯的Delft分子力学研究 |
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| 引用本文： | 贡雪东,肖鹤鸣.高岭石吸附乙烯和苯的Delft分子力学研究[J].分子科学学报,1998(3). |
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| 作者姓名： | 贡雪东 肖鹤鸣 |
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| 作者单位： | 南京理工大学化学系 |
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| 摘 要： | 运用Ｄｅｌｆｔ分子力学（ＤＭＭ）程序及其粘土和共轭烯烃力场，计算研究了高岭石对乙烯和苯的吸附作用，探讨了吸附对粘土晶体和有机分子的结构、电荷分布和能量的影响，求得了高岭石吸附乙烯和苯的吸附热等重要物理量．
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| 关 键 词： | 高岭石 乙烯 苯 分子力学 吸附热 |
Delft Molecular Mechanical Study of the Adsorption of Ethylene and Benzene on Kaolinate |
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| Gong Xuedong,Xiao Heming,De Vos Burchart Erik,Van De Graaf Bastiaan.Delft Molecular Mechanical Study of the Adsorption of Ethylene and Benzene on Kaolinate[J].Journal of Molecular Science,1998(3). |
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| Authors: | Gong Xuedong Xiao Heming De Vos Burchart Erik Van De Graaf Bastiaan |
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| Institution: | Gong Xuedong 1 Xiao Heming 1 De Vos Burchart Erik 2 Van De Graaf Bastiaan 2 |
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| Abstract: | Delft molecular mechanical program(DMM) and its force fields for clays and conjugated hydrocarbons have been employed to study the adsorption of ethylene and benzene on kaolinate. The effects of adsorption on the molecular geometries, charge distributions and energies of clay crystal and adsorbed organic molecules have been discussed. The heats of adsorption of ethylene and benzene on kaolinate have been obtained. |
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| Keywords: | molecular mechanics kaolinate ethylene benzene adsorption |
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