Adsorption sites and diffusion rates of benzene in HY zeolite by force field based simulations

Article Abstract:

Research is presented concerning the use of theoretical simulations to investigate the diffusion and adsorption of benzene in a solution of zeolite HY by use of the density functional theory, molecular mechanics and neutron diffraction, spectroscopy and gravimetry.

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How does benzene in NaY zeolite couple to the framework vibrations?

Article Abstract:

Atomistic simulations on benzene sorbed in the NaY zeolite model were done. Rigid benzene/fixed zeolite framework approach gives results close to the flexible benzene/mobile cations system.

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Capturing the concentration dependence of trans-2-butene diffusion in silicalite-2 zeolite with a jump diffusion model

Article Abstract:

A study was conducted to analyze the concentration dependence of trans-2-butene diffusion in silicalite-2 zeolite using a jump diffusion model. Molecular dynamic computations were carried out at 623 K in a simulation cell. The site energies and the fundamental rates of the jump diffusion framework were then determined from the molecular dynamics simulations. Results indicated that the jump diffusion model supported the self-diffusivity of butene isomers in zeolite.

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