Explicit collision simulation of chemical reactions in a graph based artificial chemistry

Authors:
Gil Benkö;Christoph Flamm;Peter F. Stadler
Affiliations:
Graduiertenkolleg Wissensrepräsentation;Institut für Theoretische Chemie, Universität Wien, Wien, Austria;Lehrstuhl für Bioinformatik, Institut für Informatik, Universität Leipzig, Leipzig, Germany
Venue:
ECAL'05 Proceedings of the 8th European conference on Advances in Artificial Life
Year:
2005

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Abstract

A Toy Model of an artificial chemistry that treats molecules as graphs was implemented based on a simple Extended Hückel Theory method. Here we describe an extension of the model that models chemical reactions as the result of “collisions”. In order to avoid a possible bias arising from prescribed generic reaction mechanisms, the reactions are simulated in a way that treats the formation and breakage of individual chemical bonds as elementary operations.