<br/>Adsorption and diffusion properties of the five hexane isomers in zeolite Y have been obtained from molecular dynamics simulations. The self-diffusivities of the isomers exhibit an anomalous dependence on their molecular diameter where large doubly branched isomer, 2,2-dimethyl butane, shows the maximum diffusivity among all isomers. This anomalous dependence of diffusivity as well as the computed activation energies follow the predictions of Levitation Effect (LE). The order of exit of different isomers from a zeolite Y column depends on the diffusivities and can be controlled by varying the temperature. n-hexane shows a tendency to bend by increasing its gauche conformer population and assume a globular shape to reduce the energetic barrier it experiences at the 12-ring window of the zeolite Y cage.

Hexane isomers in zeolite NaY: Molecular dynamics study on the dependence of diffusion on molecular diameter

2019 Spring National Meeting

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