TBI-Preprint 05-04-001

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Explicit Collision Simulation of Chemical Reactions in a Graph Based Artificial Chemistry

Gil Benkö, Christoph Flamm, Peter F. Stadler

Appeared in:
Proc. 8th ECAL, LNAI 3630, pp. 725-733, 2005

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.

Artificial Chemistry, Energy Conservation, Elementary Reactions

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Last modified: 2005-09-14 16:53:11 xtof