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Volume 106, 1997
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Temperature dependence of the levitation effect Implications for separation of multicomponent mixtures


Sufficiently long molecular dynamics simulations have been carried out on spherical monatomic sorbates in NaY zeolite, interacting via simple Lennard-Jones potentials, to investigate the dependence of the levitation effect on the temperature. Simulations carried out in the range 100–300 K suggest that the anomalous peak in the diffusion coefficient (observed when the levitation parameter, γ, is near unity) decreases in intensity with increase in temperature. The rate of cage-to-cage migrations also exhibits a similar trend. The activation energy obtained from Arrhenius plots is found to exhibit a minimum when the diffusion coefficient is a maximum, corresponding to the γ≈1 sorbate diameter. In the linear or normal regime, the activation energy increases with increase in sorbate diameter until it shows a sharp decrease in the anomalous regime. Locations and energies of the adsorption sites and their dependence on the sorbate size gives interesting insight into the nature of the underlying potential-energy surface and further explain the observed trend in the activation energy with sorbate size. Cage residence times, τc, show little or no change with temperature for the sorbate with diameter corresponding to γ≈1, whereas there is a significant decrease in τc with increase in temperature for sorbates in the linear regime. The implications of the present study for the separation of mixtures of sorbates are discussed.

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Article type: Paper
DOI: 10.1039/A701278K
Faraday Discuss., 1997,106, 105-118

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    Temperature dependence of the levitation effect Implications for separation of multicomponent mixtures

    S. Yashonath and B. and Chitra Rajappa, Faraday Discuss., 1997, 106, 105
    DOI: 10.1039/A701278K

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