Theoretical study of adsorption methane inside zeolite A with MD simulation

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.

کلیدواژه ها:

Simulation1 ، Adsorption2 ، Zeolite3