Monte Carlo simulation of methane and n-butane adsorption on silicalite-1
عنوان مقاله: Monte Carlo simulation of methane and n-butane adsorption on silicalite-1
شناسه ملی مقاله: ZEOLITE01_205
منتشر شده در همایش بین المللی ژئولیت ایران در سال 1387
شناسه ملی مقاله: ZEOLITE01_205
منتشر شده در همایش بین المللی ژئولیت ایران در سال 1387
مشخصات نویسندگان مقاله:
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
خلاصه مقاله:
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
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.
کلمات کلیدی: Adsorption; Monte Carlo; Silicalite-1; Methane; n-Butane; Potential model
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/66255/