By Franse J.J.M.
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Additional resources for Adsorption and Diffusion in Zeolites: A Computational Study
At high temperatures were not obtained at sufficiently high pressures to notice inflection behavior. Therefore, the observation of Sun et al. that the inflection behavior of n-hexane is restricted to a temperature window (¿½¼ Ã Ì ¿ ¼ Ã) is also not borne out. 0 Dubinin et al. Rakhmatkariev et al. Sun et al. 7: Comparison of adsorption isotherms of heptane in Silicalite. 14 compares the experimental adsorption isotherms of heptane of Sun et al.  and Eder [160, 162–164] obtained at temperatures ranging from ¿¾¿K, ¿ ¿K, and ¿ ¿K with the simulation results.
One consequence of this trick is that most of the CPU time will be spent in calculating the longrange part of the potential energy, as the construction of a chain is very fast. As a consequence, the overall efficiency of the simulation does not depend strongly on the choice of the simulation parameters ( , , Ð). This makes it difficult (but also less relevant) to find (or predict) the optimal values for ( , , Ð) . When the first segment of a new chain is placed at an unfavorable position, it is not very likely that this trial move will be accepted.
70] it is shown that to describe an adsorption isotherm sufficiently accurately, it is important to have models that yield an accurate prediction of both the Henry coefficient and the heat of adsorption. For the short chain alkanes there are sufficient experimental data to arrive at a reasonably reliable model, for the long chain alkanes, however, there are far less experimental data, which makes it difficult to perform a careful test of the model. To reduce the set of interaction parameters, we have assumed that the size parameter of the Lennard-Jones potential ( ) is equal for all pseudo atoms including methane, ethane, and propane.