Rapid multistep kinetic model generation from transient flow data
| Autor: | Richard A. Bourne, Frans L. Muller, Christopher A. Hone, Nicholas Holmes, Geoffrey R. Akien |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Fluid Flow and Transfer Processes
010405 organic chemistry Chemistry Process Chemistry and Technology Flow (psychology) 010402 general chemistry Kinetic energy 01 natural sciences Unit operation Catalysis 0104 chemical sciences Reaction rate constant Chemistry (miscellaneous) SCALE-UP Chemical Engineering (miscellaneous) Transient (oscillation) Sensitivity (control systems) Dispersion (chemistry) Biological system Simulation |
| Zdroj: | Reaction Chemistry & Engineering. 2:103-108 |
| ISSN: | 2058-9883 |
| DOI: | 10.1039/c6re00109b |
| Popis: | Today, the generation of kinetic models is still seen as a resource intensive and specialised activity. We report an efficient method of generating reaction profiles from transient flows using a state-of-the-art continuous-flow platform. Experimental data for multistep aromatic nucleophilic substitution reactions are collected from an automated linear gradient flow ramp with online HPLC at the reactor outlet. Using this approach, we generated 16 profiles, at 3 different inlet concentrations and 4 temperatures, in less than 3 hours run time. The kinetic parameters, 4 rate constants and 4 activation energies were fitted with less than 4% uncertainty. We derived an expression for the error in the observed rate constants due to dispersion and showed that such error is 5% or lower. The large range of operational conditions prevented the need to isolate individual reaction steps. Our approach enables early identification of the sensitivity of product quality to parameter changes and early use of unit operation models to identify optimal process-equipment combinations in silico, greatly reducing scale up risks. |
| Databáze: | OpenAIRE |
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