Spheres, computer-generated data

Fig. 11. Computer-generated data for spheres with a volumic fraction v = 5 x 10 and Ad) = 2.64 x 10 rad/s, plotted vs. TD.The open symbols represent I/T2 value, while the filled symbols represent rates obtained, respectively, with tcp = 0.1 ms ( , and line a), 0.2 ms ( , and line b), 0.5 ms ( , and line c), 2 ms (T, and line d), 5 ms (A, and line e), 10 ms ( , and line f), 20 ms ( , and line g). The short dashed line is the rate predicted by outer sphere theory and the long dashed line is the Static Dephasing Regime model from 22). Lines (a-g) are the rates given by Eq. (11).

The original models used in MC were highly idealized representations of molecules, such as hard spheres and disks, but nowadays MC simulations are carried out on the basis of more reliable interaction potential. The use of realistic molecule-molecule interaction potential makes it possible to compare data obtained fi om experiments with the computer generated thermodynamic data derived from a model. The particle momenta do not enter the calculation, there is no scale time involved, and the order in which the configurations occur has no special significance. 

Fig. 3 represents an example of a 3-D pharmacophoric hypothesis as generated in catalyst. This is a 2-D snapshot of the 3-D pharmacophores. They would have interpharmacophore distances associated with the computer data object. The blue plane represents the location of a plane of an aromatic ring with the necessary perpendicular vector for orienting aromatic ring systems in new molecules. The smaller of the green spheres represents a hydrogen bond acceptor, sized at... 

The LLL version of the MORSE neutron Monte Carlo code was used to generate plutonium metal-array-criticality data. We used a 92-group neutron cross-section set derived from Howerton s compilation. Thermal data for water were derived by the FLANGE code. Validation of the computational methods was done by calculating (a) a single water-reflected metal sphere, (b) the limiting critical concentration of plutonium in water, (c) the arrays of 3- and 6-kg plutonium cylinders, and (d) the lattices of Pu-Al rods in water. ... 

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