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Extra info for Adsorption and Diffusion in Zeolites: A Computational Study

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Detailed inspection of the hexane experimental data of Richard and Rees [128] suggests that ¿¿¿K. In addition, the data a small kink is present at about molecules per unit cell at Ì in [128] indicates that with increasing temperature this inflection becomes more pronounced. Stach et al. [124] and Lohse et al. [159] did not observe an inflection at room temperature. Eder ¿¿¿K. Yang and Rees [132] also observed and Lercher [160–163] observed an inflection at Ì that this inflection disappears when the temperature is increased above Ì ¿ ¿K.

For hexane and the longer alkanes. For both models, the simulation data for the Henry coefficients fall on a straight line. The experimental data, however, suggest that the Henry coefficients deviate from a straight line for the longer alkanes. We have also calculated the Henry coefficients for various other sets of parameters but always obtained a straight line. Although we did not test all combinations of parameters, these results indicate that with the current set of models one cannot describe this deviation from a straight line.

The bonded interactions include bond-bending and torsion potentials, the non-bonded interactions are described with a Lennard-Jones potential. A way to obtain reasonable Lennard-Jones parameters is to fit the Lennard-Jones parameters to reproduce the vapor-liquid curve of the phase diagram. In ref. [49] it is shown that the prediction of the vapor-liquid curve is very sensitive to the choice of the nonbonded Lennard-Jones potential. The model of Siepmann et al. [47] can describe the vapor-liquid curves of a large number of alkanes over a large temperature range.

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Adsorption and Diffusion in Zeolites: A Computational Study by Franse J.J.M.

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