DETERMINATION OF STRUCTURAL FEATURES IN SIMULATED AMORPHOUS MATERIALSBY STRAIGHTFORWARD METHODS

We present a variant of the ''Swiss-cheese'' model to allocate the max imum void volume in a simulated structure while minimizing the number of holes, The algorithm performance is not dependent upon user-adjusta ble parameters and there are no restrictions as to the type of target structure. A procedure to analyse connectivity in a structure, accordi ng to a criterion established here, is also presented. An alternate fo rm of a percolation graph is suggested. The algorithms were tested on a simulated vitreous silica matrix, obtained by charge-transfer molecu lar dynamics. The results obtained in agreement with theoretical and e xperimental values regarding the percolation and gas-solubility behavi our of this structure.