Improvement of the Koradi parallel algorithm for molecular dynamics and application to the economic organization and optimization of recycling costs of waste electrical and electronic equipment

摘要

A parallel algorithm for molecular dynamics, MD, the Koradi point-centered decomposition algorithm, especially designed for inhomogeneous systems, is improved and applied to the organization and optimization of recycling costs of Waste Electrical and Electronic Equipment, WEEE, and also to systems of atoms. This organization requires the numbers and locations of storage centers and recycling plants of the WEEE that minimize the recycling cost. The Koradi algorithm finds these optimal numbers and locations, dealing very fast with large numbers of data, in contrast with other methods. The changes of the original algorithm (different ways of generating the initial centers and especially the requirement of location convergence) improve its performance for this economic problem and also for MD simulations.