Self-optimization of Claisen-Schmidt condensation in an automated microflow reaction system using machine learning

Pucihar, Urh (avtor), Vračar, Petar (avtor), Bitenc, Marko (avtor), Kopač, Tilen (avtor)

An efficient self-optimization system was developed for managing chemical reactions in a plug flow reactor, aiming to minimize reactant and intermediate concentrations while maximizing product yield. The approach was demonstrated using a Claisen–Schmidt condensation between 2-methoxybenzaldehyde and acetone. Kinetic parameters, including activation energy, pre-exponential factors, and reaction orders, were determined and integrated into mass balance equations to predict final reactant and product concentrations. The self-optimization system autonomously adjusted flow rates, achieving experimental results with a deviation of ±10 % from theoretical predictions. Compared to classical methods, which first determine kinetic parameters in batch systems, this system significantly reduces the time required to reach optimal conditions. Additionally, it minimizes chemical consumption, enhancing both environmental sustainability and economic efficiency. This work highlights the potential of self-optimization in chemical reaction engineering, offering a faster and more resource-efficient alternative to conventional optimization approaches.

• Jezik: Angleški jezik
• Ključne besede: Claisen-Schmidt condensation, kinetic parameters, self-optimization, machine learning
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: FKKT - Fakulteta za kemijo in kemijsko tehnologijo ; FRI - Fakulteta za računalništvo in informatiko
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2025
• Št. strani: 12 str.
• Številčenje: Vol. 201, art. 109261
• PID: 20.500.12556/RUL-170300
• UDK: 66.095.3:004.85
• ISSN pri članku: 0098-1354
• DOI: 10.1016/j.compchemeng.2025.109261
• COBISS.SI-ID: 240904963
• Datum objave v RUL: 03.07.2025

Gradivo je del revije

• Naslov: Computers & chemical engineering
• Skrajšan naslov: Comput. chem. eng.
• Založnik: Pergamon Press
• ISSN: 0098-1354
• COBISS.SI-ID: 22039

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: Claisen-Schmidtova kondenzacija, kinetični parametri, samooptimizacija, strojno učenje

Projekti

• Financer: ARIS - Javna agencija za znanstvenoraziskovalno in inovacijsko dejavnost Republike Slovenije
• Številka projekta: P2-0191
• Naslov: Kemijsko inženirstvo

• Financer: Drugi - Drug financer ali več financerjev
• Številka projekta: RRU/03-2021