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This study links the geometry of porous media to chemical performance using Minkowski functionals and a surface chemical reaction network (CRN). Findings reveal how microstructural morphology impacts bulk properties like Gibbs

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Porous media, found in rocks, concrete, batteries, and bone, exhibit behaviors influenced by their chemical properties.
  • Existing models often overlook the critical role of porous media geometry in dictating chemical reactivity and performance.

Purpose of the Study:

  • To investigate the impact of microstructural morphology on the chemical performance of porous media.
  • To explore the utility of Minkowski functionals in quantifying geometric features relevant to chemical behavior.

Main Methods:

  • Employed Minkowski functionals, geometric morphometers, to characterize the spatial and topological features of porous media.
  • Utilized a novel asynchronous cellular automaton, the surface chemical reaction network (CRN), to model chemical behavior.

Main Results:

  • Established direct correlations between Minkowski functionals and the equilibrium constant of chemical reactions within porous media.
  • Identified relationships between geometric features and properties of the reaction quotient, offering insights into reaction dynamics.

Conclusions:

  • Microstructural morphology significantly influences the bulk chemical properties of porous media, including Gibbs' free energy.
  • Minkowski functionals provide a valuable tool for understanding and predicting chemical behavior based on material geometry.