سال انتشار: ۱۳۸۷

محل انتشار: همایش بین المللی ژئولیت ایران

تعداد صفحات: ۴

نویسنده(ها):

s Yeganegi – Department of Chemistry, Mazandaran University, Babulsar, Iran
F. S. Hashemi – Department of Chemistry, Alzahra University, Tehran, Iran
m Zamani – Department of Chemistry, Alzahra University, Tehran, Iran

چکیده:

In the present study we used molecular dynamics DL_POLY software to study adsorption of methane in
zeolite at various loadings, the crystal chosen for the present study is a zeolite –A consists of 240 atom and
rigid form and free cation .The adsorption of methane and the RDFs were obtained as a function of loading
in order to explain the different behaviors of methane in the zeolite. We show the relation between loading
methane inside zeolite A with adsorption energy with MD method. In this work, one find that the heat of
adsorption increase with increasing adsorbate loading. The agreement between the molecular dynamic
simulation and the experiment is good.