Monte Carlo simulation of methane and n-butane adsorption on silicalite-1
Publish place: Iran International Zeolite Conference
Publish Year: 1387
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
ZEOLITE01_205
تاریخ نمایه سازی: 30 دی 1387
Abstract:
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.
Keywords:
Authors
m Mofidfar
Chemical Engineering Department, Amirkabir Univesity of Technology, ۴۲۴ Hafez Aveniue, Tehran, Iran
h Modarress
Chemical Engineering Department, Amirkabir Univesity of Technology, ۴۲۴ Hafez Aveniue, Tehran, Iran
m Dehghan
Computer Engineering Department, Sharif University of Technology, Tehran, Iran
Smail Zaminpyma
Physics Department, Amirkabir University of Technology, ۴۲۴ Hafez Aveniue, Tehran, Iran
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