Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite

Article Abstract:

A study was conducted on the adsorption of hydrocarbons in zeolites in relation to petrochemical applications. The investigation presents the results of configurational-bias Monte Carlo computer simulations of the adsorption isotherms for linear and branched 2-methylalkanes and their mixtures in zeolite silicalite. These results are compared with experimental data for both the linear and branched alkanes.

Aliphatic compounds, Adsorption, Hydrocarbon research, Atmospheric temperature

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Diffusion in confinement: Agreement between experiments better than expected

Article Abstract:

The diffusion of alkanes in nanoporous materials measured by different methods is compared. The methane force field predicts the diffusion coefficient accurately and the deviation observed between the single-crystal studies and other studies might be due to the existence of both internal and external diffusional barriers.

United States, Diffusion, Diffusion (Physics), Chemical properties

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United atom force field for alkanes in nanoporous materials

Article Abstract:

The use of united atom force field for accurate reproduction of the adsorption properties of alkanes in nanoporous framework structures is analyzed. It is concluded that it reproduces extremely well heats of adsorption, entropies of adsorption and maximum loading.

Science & research, Usage, Electronic structure, Atomic structure, Atomic absorption spectroscopy

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