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Reaction condition optimization for non-oxidative conversion of methane using artificial intelligence
- Source :
- Reaction Chemistry & Engineering. 6:235-243
- Publication Year :
- 2021
- Publisher :
- Royal Society of Chemistry (RSC), 2021.
-
Abstract
- Chemical reactions typically have numerous controllable factors that need to be optimized to yield the desired products. Although traditional experimental methods are limited to explore possible combinations of these factors, artificial intelligence (AI) can provide the optimal solution based on chemical reaction data. In this study, we optimize the non-oxidative conversion of methane to C2 compounds using AI, such as machine learning (ML) to predict experimental results and metaheuristics to optimize reaction conditions. A decision tree-based machine learning method can reasonably predict the reaction outcomes (CH4 conversion, C2 yield, and selectivities for C2 and coke) with an error of < 5%. Trained ML models are applied to maximize the C2 yield by optimizing the reaction parameters with metaheuristics. We can simultaneously enhance the C2 yield and suppress the coke formation by improving the multi-objective function for the optimization. We believe that our method will be helpful to optimize the chemical reaction conditions with multiple targets.
- Subjects :
- Fluid Flow and Transfer Processes
Reaction conditions
business.industry
Computer science
Process Chemistry and Technology
Decision tree
Coke
Non oxidative
Chemical reaction
Catalysis
Methane
chemistry.chemical_compound
chemistry
Chemistry (miscellaneous)
Yield (chemistry)
Chemical Engineering (miscellaneous)
Artificial intelligence
business
Global optimization
Metaheuristic
Subjects
Details
- ISSN :
- 20589883
- Volume :
- 6
- Database :
- OpenAIRE
- Journal :
- Reaction Chemistry & Engineering
- Accession number :
- edsair.doi.dedup.....7276d5fb9fc2be307ca2d04b0468a845