Molecular dynamics of C7 hydrocarbon diffusion in ITQ-2. The benefit of zeolite structures containing accessible pockets

Article Abstract:

Issues concerning the use of molecular dynamics to investigate the diffusion in the microporous material ITQ-2 of C7 alkanes are reported. The results are compared with those reported for MCM-22.

Analysis, Chemistry, Physical and theoretical, Physical chemistry, Hydrocarbon research, Materials research

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Selective diffusion of C8 aromatics in a 10 and 12 MR zeolite. A molecular dynamics study

Article Abstract:

The diffusion of p- and o-xylene in all-silica zeolite CIT-1 was investigated through molecular dynamics simulations using a flexible framework. The study expected to approximate the effect of the relative size of two organic guest molecules on the diffusion coefficients and the influence of the zeolite's channel system on the isomeric diffusion. Simulation results revealed that MD simulation runs of 100 ps of the p- and o-xylene diffusions at 500 K were adequate in obtaining the mechanism of diffusion. The o-xylene molecule diffusion was via the 12 MR channel.

Xylene, Xylenes

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Diffusion of linear and branched C7 paraffins in ITQ-1 zeolite. A molecular dynamics study

Article Abstract:

The diffusion of n-heptane and 2-methylhexane in purely siliceous ITQ-1 zeolite was simulated via molecular dynamics techniques. Their diffusion features were characterized by performing 200 picosecond runs at a temperature of 450 K. The n-heptane diffuses quite freely through the channels in the 10 MR sinusoidal system, while the 2-methylhexane is stuck at the pore entrances. In the 12 MR large cavities, intracage motion characterizes diffusion owing to the presence of preferential minimum energy positions at the top of the 12 MR pockets.

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