پديدآورندگان :
Mofidfar M Department, Amirkabir Univesity of Technology, 424 Hafez Aveniue, Tehran, Iran , Modarress H Department, Amirkabir Univesity of Technology, 424 Hafez Aveniue, Tehran, Iran , Dehghan M Computer Engineering Department, Sharif University of Technology, Tehran, Iran , Zaminpyma Smail Physics Department, Amirkabir University of Technology, 424 Hafez Aveniue, Tehran, Iran
كليدواژه :
Adsorption , Monte Carlo , Silicalite-1 , Methane , n-Butane , Potential model
چكيده لاتين :
Adsorption of methane and n-butane in silicalite-1 has been studied by using Configurational-bias
Monte Carlo simulations of linear alkane molecules in the grand-canonical ensemble. The molecular
interactions between gas molecules and molecules in the wall of silicalite-1 cage have been considered as
consisting of three parts; part 1: dispersion interactions which were described by Lennard-Jones 6-12
potential, part 2: torsion interactions which were described by the cosine potential and part 3: bond-bending
potential which were described by the harmonic bend potential model. The grand canonical ensemble was
utilized in the simulation and the parameters of each potential function were evaluated. The size of each cage
of silicalite-1 on adsorption was examined and the results be compared with experimental and analyticaltheoretical
models. It was seen that the results were in good agreement with both theoretical and
experimental results.
