A chemically consistent graph architecture for massive reaction networks applied to solid-electrolyte interphase formation.

ABSTRACT: Modeling reactivity with chemical reaction networks could yield fundamental mechanistic understanding that would expedite the development of processes and technologies for energy storage, medicine, catalysis, and more. Thus far, reaction networks have been limited in size by chemically inconsistent graph representations of multi-reactant reactions (e.g. A + B → C) that cannot enforce stoichiometric constraints, precluding the use of optimized shortest-path algorithms. Here, we report a chemically consistent graph architecture that overcomes these limitations using a novel multi-reactant representation and iterative cost-solving procedure. Our approach enables the identification of all low-cost pathways to desired products in massive reaction networks containing reactions of any stoi

SUBMITTER: Blau SM 

PROVIDER: S-EPMC8179555 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature