Displacement length Molecular dimensions

The molecular simulation method employed in this paper is the Grand Canonical Monte Carlo (GCMC) simulation. The parameters associated with the MC simulation used in this paper are (i) the linear dimension of the simulation box in the X- and y-diiections is at least 10 times the collision diameter, (ii) the cut-off radius is taken to be half of the box length, (iii) the number of cycles for equilibration and statistical collection step is 50,000 and (iv) in each cycle, there are N displacement moves and N rotations (in the case of 5-Site model) where N... 

Because of the relatively short displacement time or length scales typically probed by NMR diffusometry, it is particularly well suited to detect anomalies in the segment displacement behavior expected on a time scale shorter than the terminal relaxation time, that is for root mean squared displacements shorter than the random-coil dimension. All models discussed above unanimously predict such anomalies (see Tables 1-3). Therefore, considering exponents of anomalous mean squared displacement laws alone does not provide decisive answers. In order to obtain a consistent and objective picture, it is rather crucial to make sure that (i) the absolute values of the mean squared segment displacement or the time-dependent diffusion coefficient are compatible with the theory, (ii) the dependence on other experimental parameters such as the molecular weight are correctly rendered, and (iii) the values of the limiting time constants are not at variance with those derived from other techniques. 

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