کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
75914 | 49127 | 2009 | 8 صفحه PDF | دانلود رایگان |
A Monte Carlo study along with experimental uptake measurements of 1,2,3-trimethyl benzene, 1,2,4-trimethyl benzene and 1,3,5-trimethyl benzene (TMB) in β zeolite is reported. The TraPPE potential has been employed for hydrocarbon interaction and harmonic potential of Demontis for modeling framework of the zeolite. Structure, energetics and dynamics of TMB in zeolite β from Monte Carlo runs reveal interesting information about the diameter, properties of these isomers on confinement. Of the three isomers, 135TMB is supposed to have the largest diameter. It is seen TraPPE with Demontis potential predicts a restricted motion of 135TMB in the channels of zeolite β. Experimentally, 135TMB has the highest transport diffusivity whereas MD results suggest this has the lowest self diffusivity.
Journal: Microporous and Mesoporous Materials - Volume 125, Issues 1–2, 1 October 2009, Pages 135–142