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| Main Authors: | , , , , , , , , |
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| Format: | Preprint |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2310.09315 |
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| _version_ | 1866909838024376320 |
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| author | Baldan, Marco Blauth, Sebastian Bošković, Dušan Leithäuser, Christian Mendl, Alexander Radulescu, Ligia Schwarzer, Maud Wegner, Heinrich Bortz, Michael |
| author_facet | Baldan, Marco Blauth, Sebastian Bošković, Dušan Leithäuser, Christian Mendl, Alexander Radulescu, Ligia Schwarzer, Maud Wegner, Heinrich Bortz, Michael |
| contents | Diazo compounds are gathering interest for their potential in promoting greener synthesis routes. We investigate, at a lab-scale, the continuous synthesis of diazo acetonitrile (DAN) using a micro-structured flow reactor and a flow reaction calorimeter. Data concerning DAN formation in the former, and relative to reaction heat and gas flow rate in the latter, are collected. We present both a physical and a grey-box simulation model, both of which are calibrated to our measurements. Both models provide valuable insights into the DAN synthesis. The grey-box approach is useful to incorporate the complex chemical reaction pathways for DAN synthesis and decomposition that are currently hard to address with the physical model. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2310_09315 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Continuous Synthesis of Diazo Acetonitrile: From Experiments to Physical and Grey-Box Modeling Baldan, Marco Blauth, Sebastian Bošković, Dušan Leithäuser, Christian Mendl, Alexander Radulescu, Ligia Schwarzer, Maud Wegner, Heinrich Bortz, Michael Optimization and Control Diazo compounds are gathering interest for their potential in promoting greener synthesis routes. We investigate, at a lab-scale, the continuous synthesis of diazo acetonitrile (DAN) using a micro-structured flow reactor and a flow reaction calorimeter. Data concerning DAN formation in the former, and relative to reaction heat and gas flow rate in the latter, are collected. We present both a physical and a grey-box simulation model, both of which are calibrated to our measurements. Both models provide valuable insights into the DAN synthesis. The grey-box approach is useful to incorporate the complex chemical reaction pathways for DAN synthesis and decomposition that are currently hard to address with the physical model. |
| title | Continuous Synthesis of Diazo Acetonitrile: From Experiments to Physical and Grey-Box Modeling |
| topic | Optimization and Control |
| url | https://arxiv.org/abs/2310.09315 |