Algorithm to Compute the Free Area in a 2-D Configuration of Anisotropic Particles

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Abstract
Molecular simulations which involve the insertion of particles into bulk system configurations often encounter statistical sampling problems at high density where the free surface fraction is small. This paper details an algorithm to compute the free area in a two-dimensional configuration of spherocylinders. By selecting trial positions for particles only in regions where addition is possible, theefficiency of simulations can be increased by up to two orders of magnitude compared with uniform sampling over the entire surface. An application of the method to the simulation of Random Sequential Adsorption (RSA) processes is presented.

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