Evolutionary algorithms applied to elucidate ionic water cluster structure formation

  • Authors:

  • Omar Paranaiba Vilela Neto;André Silva Pimentel;Marco Aurélio Cavalcanti Pacheco;Ênio Frota da Silveira

  • Affiliations:

  • UFMG, Belo Horizonte, Brazil;PUC-Rio, Rio de Janeiro, Brazil;PUC-Rio, Rio de Janeiro, Brazil;PUC-Rio, Rio de Janeiro, Brazil

  • Venue:
  • Proceedings of the 14th annual conference on Genetic and evolutionary computation
  • Year:
  • 2012

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Abstract

In this work we present two evolutionary algorithms applied to look for positive water cluster structures. Both algorithms were applied in order to simulate the formation of the aggregates using the neutral clusters as a precursor. In other words, we are not looking for the global minima positive water cluster structures, but rather than trying to find the most stable structures formed from neutral stable clusters. To achieve our goal three steps were executed. In the first one we looked for the most stable structures for (H2O)n(n = 2 - 8), applying a genetic algorithm. In the second step we simulated that the found neutral clusters had lost one of their electrons, creating positive clusters (H2O)+/n. Finally, in the last step we simulated the creation of positive cluster by the aggregation of one positive ion, forming (H2O)nH2O+ clusters. in the latter stage we applied a quantum inspired evolutionary algorithm for numerical optimization (QIEA-R). Results of our search present innovative positive water structures and was able to compare two different ways for ionic cluster formation.