mixedkinetic

Mixedkinetic is a term used to describe a class of modeling approaches that integrate multiple kinetic descriptions within a single system. It typically refers to methods that blend microscopic, detail-oriented kinetic models with macroscopic or lumped rate expressions, and may also incorporate stochastic dynamics to capture fluctuations in small populations or heterogeneous environments. The term is used across disciplines such as chemical kinetics, catalysis, enzymology, and systems biology.

Formalism and approach

Mixedkinetic models partition a system into submodels that operate at different scales or levels of description. One part may employ detailed elementary-step kinetics (microkinetic) with rate constants derived from theory or experiments, while another part uses aggregated, global, or empirical rate laws (macroscopic kinetics). Coupling between subsystems is achieved by exchanging fluxes or concentrations at interfaces, or by embedding stochastic modules within deterministic frameworks. Common implementations include hybrid simulations that couple ordinary differential equations for bulk species with stochastic simulations for key reactive events or quasi-steady-state approximations for fast subsystems.

Applications

Applications often arise in areas where processes occur over disparate time scales or in heterogeneous media. Examples include catalytic surfaces where adsorption, diffusion, and surface reactions interact; enzymatic networks with fast binding equilibria alongside slower catalytic steps; polymerization or materials growth involving rapid and slow processes; and microreactor or sensor-enabled systems requiring real-time, multi-scale modeling.

Relation to related concepts and challenges

Mixedkinetic sits between fully microkinetic and fully macro kinetic models. Advantages include improved accuracy across scales and the ability to capture fluctuations and transport effects. Limitations involve increased model complexity, potential inconsistencies at interfaces between submodels, and higher computational cost plus parameter estimation challenges.

See also

Microkinetics, Macroscopic kinetics, Stochastic kinetics, Multi-scale modeling.