A MOLECULAR-DYNAMICS STUDY OF HYDROCARBONS ADSORBED IN SILICALITE

被引：40

作者：

DUMONT, D ^{[1
]}

BOUGEARD, D ^{[1
]}

机构：

[1] UNIV SCI & TECHNOL LILLE,CNRS,LAB SPECTROCHIM INFRAROUGE & RAMAN,F-59655 VILLENEUVE DASCQ,FRANCE

来源：

ZEOLITES | 1995年 / 15卷 / 07期

关键词：

MOLECULAR DYNAMICS; SILICALITE; HYDROCARBONS; IR SPECTRA; RAMAN SPECTRA;

D O I：

10.1016/0144-2449(95)00032-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A molecular dynamics study reproducing the vibrational spectra of a series of flexible hydrocarbon molecules adsorbed in silicalite yields very satisfactory structural and diffusional data. The form selectivity appears clearly when the molecules are compared. The influence of molecular flexibility on the calculated diffusional data is not obvious. The influence of adsorption on the molecular geometry is not very important.

引用

页码：650 / 655

页数：6

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