By Franse J.J.M.
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Extra resources for Adsorption and Diffusion in Zeolites: A Computational Study
126], Dubinin et al. , and Sun et al. . The experimental data differ significantly. The maximum loading obtained by Sun et al. is significantly higher than the maximum loading obtained by Rakhmatkariev et al. and Dubinin et al. The maximum loading of Sun et al. agrees very well with the maximum loading obtained from the simulations. A similar agreement with the data of Sun et al. 6). For these systems more experimental data is available which is consistent with the data of Sun et al.
The crucial new concept in RG is that trial directions can be either open or closed. A trial direction that is closed will never be chosen as a part of the chain. For hard-core potentials, a trial direction is closed if it leads to a configuration that has at least one hard-core overlap - otherwise it is open. Therefore, the selection of the open trial directions is deterministic rather than stochastic. In contrast, for continuous potentials, we use a stochastic rule to decide whether a trial direction is open or closed.
For example, if we swap between two different configurations the number of accepted trial moves can be large while the system itself is hardly changed. 2. Decay of an autocorrelation function that measures the rate of change of molecular conformations ( ¾ ). For example, we can measure the autocorrelation function of the angle between the end-to-end vector of a chain with an arbitrary but constant vector (for example, the Þ-axis) as a function of the CPU time. The faster the decay of this function, the faster a new independent configuration is generated.