Adsorption and diffusion of n-hexane/2-methylpentane mixtures in zeolite silicalite: experiments and modeling

Article Abstract:

The tracer-exchange positron emission profiling (TEX-PEP) technique is used to study the adsorption and diffusion of n-hexane/2-methylpentane mixtures in zeolite silicate. The result shows that the adsorptive properties of the components and the structure of the zeolite network play an important role in the behavior of multicomponent mixtures in zeolites.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Silicates, Hexane

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Dynamically corrected transition state theory calculations of self-diffusion in anisotropic nanoporous materials

Article Abstract:

The dynamically corrected transition state theory was applied to confinements with complex structures, which is able to compute self-diffusion coefficients for adsorbate-adsorbent systems far beyond the time molecular dynamics. Two window type confinements were examined namely ethane in ER-I and CHA-type zeolites.

Nanotechnology, Porous materials

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Loading dependence of the diffusion coefficient of methane in nanoporous materials

Article Abstract:

The loading dependence of the self-and collective diffusion coefficients of methane in various zeolite structures is studied using molecular simulations. A classification of zeolite structures for the diffusion of methane as a function of loading is presented on the basis of the findings of the study.

Analysis, Methane, Molecular dynamics, Mechanical properties

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