TBI-Preprint: Explicit Collision Simulation of Chemical Reactions in a Graph Based Artificial Chemistry

TBI-Preprint 05-04-001

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

Author(s):
Gil Benkö, Christoph Flamm, Peter F. Stadler

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

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.

Keywords:
Artificial Chemistry, Energy Conservation, Elementary Reactions

Alternative Numbers:

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