Enumeration approach to computing chemical equilibria

  • Authors:
  • Satoshi Kobayashi

  • Affiliations:
  • -

  • Venue:
  • Theoretical Computer Science
  • Year:
  • 2013

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Abstract

This paper concerns the problem of computing equilibrium of a chemical reaction system in which molecules are interacting locally in various ways and hybridize to produce a large assembly. Such a system can generate tremendously many assemblies from a small number of molecules, which makes it intractable to analyze the system. We call such a reaction system a Hybridization Reaction System (an HRS, for short) in this paper. In spite of its computational intractability, the analysis of HRSs is of rapidly increasing importance in many research fields. The goal of this paper is to present a general theory for the efficient computation of equilibria of HRSs. We will fuse hypergraph theory and optimization theory in order to overcome the combinatorial explosion problem of the number of resultant assemblies.