Dynamical compartments in stirred tank reactors and Markov state modeling for mixing quantification: a transfer operator approach

TL;DR

This paper introduces a transfer operator and Markov state modeling approach to identify coherent flow structures and quantify mixing in stirred tank reactors, using both simulated and experimental data.

Contribution

It presents a novel transfer operator method combined with Markov models for analyzing mixing and flow structures in chemical reactors.

Findings

Identification of coherent flow structures in reactors

Quantification of mixing times and residence times

Effective modeling of transport dynamics between compartments

Abstract

Identifying coherent flow structures in chemical reactors is crucial for understanding the mixing dynamics, which is essential for optimizing reactor performance. We demonstrate the use of a transfer operator method to find coherent flow structures such as almost-invariant sets and coherent sets, which are characterized by minimal mixing with the surrounding fluid, in a lab-scaled stirred tank reactor using both simulated and experimental Lagrangian trajectory data. The proposed method further enables a detailed analysis of the mixing behavior by computing expected residence times and mixing times. Additionally, a Markov-state-model describes the macroscopic transport dynamics between compartments in the reactor.