Periodic boundaiy conditions

In the present work, a simulation strategy is formulated to study the performance of cathode materials in lithium ion batteries. Here micro scale properties, for example, diffusion of spherical electrode particle within the periodic boundaiy condition, 0electrode particles move in each step to its nearest neighbor distance, employing the condition ir j) > e -dLi lds ), where ir represents the random number, dLil is the nearest neighbor distance for the Li ion in the absence of solvent and ds being the thickness of the sohd phase. The MC codes involve macro scale properties, namely, solvation effects, diffusion coefficients and the concentration gradient... 

The substrate has been represented by a square lattice of M=LxL adsorbing sites with periodical boundaiy conditions. The heterogeneity has been introduced by considering the two referred kinds of sites. This is a so-called bivariate surface, in equal concentration, forming bd patches distributed in a chessboard-like ordered topography. 

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