Title : ( A Molecular Dynamics Study of SO2 Sorbed in Nonporous Silica Y Zeolite: Temperature and Loading Dependence )
Authors: yalda sabahi , Fatemeh Moosavi ,
Full TextAbstract
The dynamical and structural properties of sulfur dioxide (SO2) guest gas inside nonporous silica Y zeolite were studied by molecular dynamics (MD) simulation for different loadings (8, 12, 16, 20 and 24) of SO2 per unit cell at temperatures of 300, 400, 500 and 600 K. The order of calculated self-diffusion coefficient of SO2 guest molecules at different temperatures, is in the range of 10-9 up to 10-8 m2s-1. Overall rate for cage to cage diffusion shows an Arrhenius temperature dependence with Eact ~ 3.5 to 5.5 kJ. mol−1. Generally, the SO2 self-diffusion coefficients increase with temperature.
Keywords
Molecular dynamic simulation; Y zeolite; Diffusion coefficient
@inproceedings{paperid:1064036,
author = {Sabahi, Yalda and Moosavi, Fatemeh},
title = {A Molecular Dynamics Study of SO2 Sorbed in Nonporous Silica Y Zeolite: Temperature and Loading Dependence},
booktitle = {بیستمین کنفرانس شیمی فیزیک ایران},
year = {2017},
location = {اراک, IRAN},
keywords = {Molecular dynamic simulation; Y zeolite; Diffusion coefficient},
}
%0 Conference Proceedings
%T A Molecular Dynamics Study of SO2 Sorbed in Nonporous Silica Y Zeolite: Temperature and Loading Dependence
%A Sabahi, Yalda
%A Moosavi, Fatemeh
%J بیستمین کنفرانس شیمی فیزیک ایران
%D 2017
