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arXiv · 2411.15900

Finding Thermodynamically Favorable Pathways in Chemical Reaction Networks Using Flows in Hypergraphs and Mixed-Integer Linear Programming

Adittya Pal·Rolf Fagerberg·Jakob Lykke Andersen·Christoph Flamm·Peter Dittrich·Daniel Merkle
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Abstract

The search for pathways that optimize the formation of a particular target molecule in a reaction network is a key problem in many settings, including reactor systems. Chemical reaction networks are mathematically well represented as hypergraphs, modeling that facilitates the search for pathways by computational means. We propose to enrich an existing search method for pathways by including thermodynamic principles. In more detail, we give a mixed-integer linear programming (mixed ILP) formulation of the search problem into which we integrate chemical potentials and concentrations for individual molecules, enabling us to constrain the search to return pathways containing only thermodynamically favorable reactions. Moreover, if multiple possible pathways are found, we can rank these by objective functions based on thermodynamics. As an example of use, we apply the framework to a reaction network representing the HCN-formamide chemistry. Alternative pathways to the one currently hypothesized in the literature are queried and enumerated, including some that score better according to our chosen objective function.

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Adittya Pal, Rolf Fagerberg, Jakob Lykke Andersen, Christoph Flamm, Peter Dittrich, Daniel Merkle. 2024-11-24. Finding Thermodynamically Favorable Pathways in Chemical Reaction Networks Using Flows in Hypergraphs and Mixed-Integer Linear Programming. https://doi.org/10.1021/acs.jcim.5c00265

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