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．
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.
出处
《分子科学学报》
CAS
CSCD
1998年第3期24-29,共6页
Journal of Molecular Science
基金
国家自然科学基金
关键词
高岭石
乙烯
苯
分子力学
吸附热
molecular mechanics
kaolinate
ethylene
benzene
adsorption
