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Adsorption and diffusion in zeolites : a computational study by Thijs Joseph Henk Vlugt

By Thijs Joseph Henk Vlugt

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The probability that a bead is considered “open” is both a function of the external energy and the probability that one is able to reach the fixed endpoint after beads. 5: Probability distribution of the distance between two beads (Ð) as a function of the ½¼ ¼, ¾ ¼, Æ ½ , ¬ ¾ ¼. The probability number of segments between the beads ( ). distribution is fitted using Ô ´ µ exp ¹¬ ´ µ ¢ ´Ð ¹ м ´ the simulated probability distribution quite well. µµ ¾ . This function is able to describe is computationally very cheap to calculate).

149, 150], Richard et al. [151], Stach et al. [124], Sun et al. [131], and Zhu et al. [135]. The simulation results are in good agreement with the experimental data. The maximum loading of Zhu et al. is considerably lower than the maximum loading of the other isotherms, which are due to impurities in the sample [152]. 3: Henry coefficients, À, (in [mmol/g/Pa]) of linear alkanes as a function of the number of carbon atoms Æ in Silicalite. 5 with the experimental isotherms of Rakhmatkariev et al.

10) In this equation, is the number of trial positions for the first segment, which is equal to ½ when the first segment of the chain is placed at a random position in the system. 3 Simulations 29 irrelevant. 9). 2 as our stochastic rule, there is complete cancellation of Boltzmann fac¼. For hard-core interactions tors associated with the selected trial segments ´ µ as long as Ù Ô ½, in which case the algorithm reduces to the RG algorithm for hard-core potentials [111]. 6 for the probability to select a random growth path on the branched molecule.

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