Construction of Coal Molecular Structure by Genetic Algorithm

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  • 遺伝的アルゴリズムを用いた石炭分子構造の構築
  • イデンテキ アルゴリズム オ モチイタ セキタン ブンシ コウゾウ ノ コウチ

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Abstract

It is recognized that elucidation of chemical structure at molecular level is important to develop new application of coal. As a result of various experiments, it has been clarified that the coal molecular consists of the following three components, the aromatic class cluster, the bridge connecting the aromatic class cluster, and the end permutation radical. Chemists have to construct theses components by hand, utilizing their empirical knowledge. It is desired to support this time consuming work with computers.<br>The molecular structure of coal is not specified with an unique structure. In addition, the constructed structure is evaluated from various viewpoints, such as density and potential energy. Therefore, the deterministic approach is inappropriate to the estimation of the molecular structure.<br>In this paper, we propose a method of constructing the molecular structure using the genetic algorithm (GA). In this method, the chromosomes are expressed in the form of graphs. At the crossover operation, partial graph of one parent is kept and the nodes in the rest graph inherit connectivity of nodes from the other parent. The evaluation function is determined based on the heuristics of chemists as ‘the density of the coal molecular is uniform averagely’.<br>As a result of some experiments with structures constructed from real coal data, the following properties of our method were clarified: (1) improvement of the evaluation value was observed with the progress of the generation, (2) the coal models constructed by GA had good value of potential energy in comparison with the structure constructed by coal chemists.

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