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PDI-Functionalized Glass Beads: Efficient, Metal-Free Heterogeneous Photocatalysts Suitable for Flow Photochemistry PDI 功能化玻璃珠：适用于流动光化学的高效、无金属异质光催化剂
IF 3.1 3区 化学
Organic Process Research & Development Pub Date : 2024-09-06 DOI: 10.1021/acs.oprd.4c0025610.1021/acs.oprd.4c00256
Hamza Ali, Ifty Ahmed, Karen Robertson* and Anabel E. Lanterna*, 
{"title":"PDI-Functionalized Glass Beads: Efficient, Metal-Free Heterogeneous Photocatalysts Suitable for Flow Photochemistry","authors":"Hamza Ali,&nbsp;Ifty Ahmed,&nbsp;Karen Robertson* and Anabel E. Lanterna*,&nbsp;","doi":"10.1021/acs.oprd.4c0025610.1021/acs.oprd.4c00256","DOIUrl":"https://doi.org/10.1021/acs.oprd.4c00256https://doi.org/10.1021/acs.oprd.4c00256","url":null,"abstract":"<p >Perylene diimides (PDI) have an extraordinary ability to activate both energy and electron transfer processes upon light excitation; however, their extremely low solubility has hindered their wide use as photocatalysts. Here, we show that the combination of solid-supported PDIs with continuous flow photochemistry offers a promising strategy for process intensification and a scalable platform for heterogeneous photocatalysis. The photocatalyst immobilized onto glass beads is highly efficient, easy to separate, and extremely reusable, with a broad synthetic application range. Using the photo-oxidation of <i>n</i>-butyl sulfide as a benchmark reaction, we demonstrate that immobilized PDI are highly active, outperforming reported homogeneous photosensitizers, and capable of extensive reuse (turnover number (TON) &gt;57,000 over 2 months). Transferring the process from batch to flow results in a 10-fold reduction in irradiation time and an increase in the space-time yield by a factor of 33 (40 vs 1338 mmol<sup>–1</sup> h<sup>–1</sup> L<sup>–1</sup> batch vs flow). What is more, the same catalyst sample can be used for the preparation of a range of sulfoxides, the aza-Henry reaction between nitromethane and N–Ar tetrahydroisoquinolines, and the photo-oxidation of furfural with high catalytic activity. Overall, our work combines the remarkable photocatalytic properties of PDI with inert, easy-to-handle glass beads, producing hybrid materials that are reusable and can be adapted for performing heterogeneous photocatalysis in a range of scalable photochemical reactors.</p>","PeriodicalId":55,"journal":{"name":"Organic Process Research & Development","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.oprd.4c00256","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142273820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
PDI-Functionalized Glass Beads: Efficient, Metal-Free Heterogeneous Photocatalysts Suitable for Flow Photochemistry PDI 功能化玻璃珠：适用于流动光化学的高效、无金属异质光催化剂
IF 3.4 3区 化学
Organic Process Research & Development Pub Date : 2024-09-06 DOI: 10.1021/acs.oprd.4c00256
Hamza Ali, Ifty Ahmed, Karen Robertson, Anabel E. Lanterna
{"title":"PDI-Functionalized Glass Beads: Efficient, Metal-Free Heterogeneous Photocatalysts Suitable for Flow Photochemistry","authors":"Hamza Ali, Ifty Ahmed, Karen Robertson, Anabel E. Lanterna","doi":"10.1021/acs.oprd.4c00256","DOIUrl":"https://doi.org/10.1021/acs.oprd.4c00256","url":null,"abstract":"Perylene diimides (PDI) have an extraordinary ability to activate both energy and electron transfer processes upon light excitation; however, their extremely low solubility has hindered their wide use as photocatalysts. Here, we show that the combination of solid-supported PDIs with continuous flow photochemistry offers a promising strategy for process intensification and a scalable platform for heterogeneous photocatalysis. The photocatalyst immobilized onto glass beads is highly efficient, easy to separate, and extremely reusable, with a broad synthetic application range. Using the photo-oxidation of <i>n</i>-butyl sulfide as a benchmark reaction, we demonstrate that immobilized PDI are highly active, outperforming reported homogeneous photosensitizers, and capable of extensive reuse (turnover number (TON) &gt;57,000 over 2 months). Transferring the process from batch to flow results in a 10-fold reduction in irradiation time and an increase in the space-time yield by a factor of 33 (40 vs 1338 mmol<sup>–1</sup> h<sup>–1</sup> L<sup>–1</sup> batch vs flow). What is more, the same catalyst sample can be used for the preparation of a range of sulfoxides, the aza-Henry reaction between nitromethane and N–Ar tetrahydroisoquinolines, and the photo-oxidation of furfural with high catalytic activity. Overall, our work combines the remarkable photocatalytic properties of PDI with inert, easy-to-handle glass beads, producing hybrid materials that are reusable and can be adapted for performing heterogeneous photocatalysis in a range of scalable photochemical reactors.","PeriodicalId":55,"journal":{"name":"Organic Process Research & Development","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142142799","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Development of a Scalable Asymmetric Process for the Synthesis of Selective PDE4B Inhibitor Nerandomilast (BI 1015550) 开发用于合成选择性 PDE4B 抑制剂 Nerandomilast（BI 1015550）的可扩展不对称工艺
IF 3.4 3区 化学
Organic Process Research & Development Pub Date : 2024-09-05 DOI: 10.1021/acs.oprd.4c00309
Rogelio P. Frutos, Thomas G. Tampone, Frank Gerstmann, Dirk Weber, Tobias Brodmann, Robert Hagenkötter, Jocelyn Abella, Bing-Shiou Yang, Jason Mulder, Sonia Rodriguez, Heewon Lee, Joe Gao, Jinhua J. Song
{"title":"Development of a Scalable Asymmetric Process for the Synthesis of Selective PDE4B Inhibitor Nerandomilast (BI 1015550)","authors":"Rogelio P. Frutos, Thomas G. Tampone, Frank Gerstmann, Dirk Weber, Tobias Brodmann, Robert Hagenkötter, Jocelyn Abella, Bing-Shiou Yang, Jason Mulder, Sonia Rodriguez, Heewon Lee, Joe Gao, Jinhua J. Song","doi":"10.1021/acs.oprd.4c00309","DOIUrl":"https://doi.org/10.1021/acs.oprd.4c00309","url":null,"abstract":"A robust and scalable synthesis process for Nerandomilast (<b>1</b>, BI 1015550), a selective PDE4B inhibitor with potential therapeutic properties for the treatment of respiratory diseases, was developed and implemented at a pilot plant on a multikilogram scale. Key aspects of the process include the efficient synthesis of intermediate (1-((2-chloro-6,7-dihydrothieno[3,2-<i>d</i>]pyrimidin-4-yl)amino)cyclobutyl)methanol (<b>4</b>) by means of a regioselective S<sub>N</sub>Ar reaction between (1-aminocyclobutyl)methanol (<b>6</b>) and 2,4-dichloro-6,7-dihydrothieno[3,2-<i>d</i>]pyrimidine (<b>5</b>), a new convergent synthesis of 5-chloro-2-(piperidin-4-yl)pyrimidine (<b>3</b>) by means of a Suzuki coupling, and a highly enantioselective sulfide oxidation to give chiral nonracemic (<i>R</i>)-2-chloro-4-((1-(hydroxymethyl)cyclobutyl)amino)-6,7-dihydrothieno[3,2-<i>d</i>]pyrimidine 5-oxide (<b>2</b>).","PeriodicalId":55,"journal":{"name":"Organic Process Research & Development","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142138447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Development of a Scalable Asymmetric Process for the Synthesis of Selective PDE4B Inhibitor Nerandomilast (BI 1015550) 开发用于合成选择性 PDE4B 抑制剂 Nerandomilast（BI 1015550）的可扩展不对称工艺
IF 3.1 3区 化学
Organic Process Research & Development Pub Date : 2024-09-05 DOI: 10.1021/acs.oprd.4c0030910.1021/acs.oprd.4c00309
Rogelio P. Frutos*, Thomas G. Tampone, Frank Gerstmann, Dirk Weber, Tobias Brodmann, Robert Hagenkötter, Jocelyn Abella, Bing-Shiou Yang, Jason Mulder, Sonia Rodriguez, Heewon Lee, Joe Gao and Jinhua J. Song, 
{"title":"Development of a Scalable Asymmetric Process for the Synthesis of Selective PDE4B Inhibitor Nerandomilast (BI 1015550)","authors":"Rogelio P. Frutos*,&nbsp;Thomas G. Tampone,&nbsp;Frank Gerstmann,&nbsp;Dirk Weber,&nbsp;Tobias Brodmann,&nbsp;Robert Hagenkötter,&nbsp;Jocelyn Abella,&nbsp;Bing-Shiou Yang,&nbsp;Jason Mulder,&nbsp;Sonia Rodriguez,&nbsp;Heewon Lee,&nbsp;Joe Gao and Jinhua J. Song,&nbsp;","doi":"10.1021/acs.oprd.4c0030910.1021/acs.oprd.4c00309","DOIUrl":"https://doi.org/10.1021/acs.oprd.4c00309https://doi.org/10.1021/acs.oprd.4c00309","url":null,"abstract":"<p >A robust and scalable synthesis process for Nerandomilast (<b>1</b>, BI 1015550), a selective PDE4B inhibitor with potential therapeutic properties for the treatment of respiratory diseases, was developed and implemented at a pilot plant on a multikilogram scale. Key aspects of the process include the efficient synthesis of intermediate (1-((2-chloro-6,7-dihydrothieno[3,2-<i>d</i>]pyrimidin-4-yl)amino)cyclobutyl)methanol (<b>4</b>) by means of a regioselective S<sub>N</sub>Ar reaction between (1-aminocyclobutyl)methanol (<b>6</b>) and 2,4-dichloro-6,7-dihydrothieno[3,2-<i>d</i>]pyrimidine (<b>5</b>), a new convergent synthesis of 5-chloro-2-(piperidin-4-yl)pyrimidine (<b>3</b>) by means of a Suzuki coupling, and a highly enantioselective sulfide oxidation to give chiral nonracemic (<i>R</i>)-2-chloro-4-((1-(hydroxymethyl)cyclobutyl)amino)-6,7-dihydrothieno[3,2-<i>d</i>]pyrimidine 5-oxide (<b>2</b>).</p>","PeriodicalId":55,"journal":{"name":"Organic Process Research & Development","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142273795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
One-Step, Catalyst-Free Continuous-Flow Method for the Rapid and Safe Synthesis of 1-Substituted 1H-Tetrazoles 一步法、无催化剂连续流方法快速安全合成 1-取代的 1H 四唑
IF 3.4 3区 化学
Organic Process Research & Development Pub Date : 2024-09-05 DOI: 10.1021/acs.oprd.4c00239
Zsolt Fülöp, Péter Bana, Márton Temesvári, Júlia Barabás, Zoltán Kazsu, Zoltán Béni, István Greiner, János Éles
{"title":"One-Step, Catalyst-Free Continuous-Flow Method for the Rapid and Safe Synthesis of 1-Substituted 1H-Tetrazoles","authors":"Zsolt Fülöp, Péter Bana, Márton Temesvári, Júlia Barabás, Zoltán Kazsu, Zoltán Béni, István Greiner, János Éles","doi":"10.1021/acs.oprd.4c00239","DOIUrl":"https://doi.org/10.1021/acs.oprd.4c00239","url":null,"abstract":"1-Substituted 1<i>H</i>-tetrazoles are valuable building blocks in medicinal chemistry; however, their limited synthetic accessibility constrains their use. A new continuous-flow strategy was developed to safely obtain tetrazoles from primary amines within minutes. Method optimization was aided by theoretical studies leading to different conditions depending on the amine structure. The versatility of our method was demonstrated by using a set of benzylic, aromatic, aliphatic, and heteroaromatic amines leading to previously unexplored tetrazoles with satisfactory yields.","PeriodicalId":55,"journal":{"name":"Organic Process Research & Development","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142142805","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
One-Step, Catalyst-Free Continuous-Flow Method for the Rapid and Safe Synthesis of 1-Substituted 1H-Tetrazoles 一步法、无催化剂连续流方法快速安全合成 1-取代的 1H 四唑
IF 3.1 3区 化学
Organic Process Research & Development Pub Date : 2024-09-05 DOI: 10.1021/acs.oprd.4c0023910.1021/acs.oprd.4c00239
Zsolt Fülöp, Péter Bana, Márton Temesvári, Júlia Barabás, Zoltán Kazsu, Zoltán Béni, István Greiner and János Éles*, 
{"title":"One-Step, Catalyst-Free Continuous-Flow Method for the Rapid and Safe Synthesis of 1-Substituted 1H-Tetrazoles","authors":"Zsolt Fülöp,&nbsp;Péter Bana,&nbsp;Márton Temesvári,&nbsp;Júlia Barabás,&nbsp;Zoltán Kazsu,&nbsp;Zoltán Béni,&nbsp;István Greiner and János Éles*,&nbsp;","doi":"10.1021/acs.oprd.4c0023910.1021/acs.oprd.4c00239","DOIUrl":"https://doi.org/10.1021/acs.oprd.4c00239https://doi.org/10.1021/acs.oprd.4c00239","url":null,"abstract":"<p >1-Substituted 1<i>H</i>-tetrazoles are valuable building blocks in medicinal chemistry; however, their limited synthetic accessibility constrains their use. A new continuous-flow strategy was developed to safely obtain tetrazoles from primary amines within minutes. Method optimization was aided by theoretical studies leading to different conditions depending on the amine structure. The versatility of our method was demonstrated by using a set of benzylic, aromatic, aliphatic, and heteroaromatic amines leading to previously unexplored tetrazoles with satisfactory yields.</p>","PeriodicalId":55,"journal":{"name":"Organic Process Research & Development","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Enhancing the Sustainability and Scalability of Transition-Metal-Free Stereoretentive Decarboxylative Amidation with Dioxazolones 增强二恶唑酮无过渡金属立体脱羧酰胺化反应的可持续性和可扩展性
IF 3.1 3区 化学
Organic Process Research & Development Pub Date : 2024-08-30 DOI: 10.1021/acs.oprd.4c0024710.1021/acs.oprd.4c00247
Jeonguk Kweon, Minjeong Lee, Dongwook Kim and Sukbok Chang*, 
{"title":"Enhancing the Sustainability and Scalability of Transition-Metal-Free Stereoretentive Decarboxylative Amidation with Dioxazolones","authors":"Jeonguk Kweon,&nbsp;Minjeong Lee,&nbsp;Dongwook Kim and Sukbok Chang*,&nbsp;","doi":"10.1021/acs.oprd.4c0024710.1021/acs.oprd.4c00247","DOIUrl":"https://doi.org/10.1021/acs.oprd.4c00247https://doi.org/10.1021/acs.oprd.4c00247","url":null,"abstract":"<p >Herein, we present an investigation into the scalability and sustainability of decarboxylative amidation for constructing C(sp<sup>3</sup>)–N bonds using dioxazolones as the amino source under transition-metal-free and ambient conditions. One of the concerns regarding the sustainability of the previously developed amidation protocol, mainly arising from the use of dimethyl sulfoxide (DMSO), was successfully addressed through reoptimization. Ethyl acetate can now serve as an effective, environmentally friendly alternative reaction medium. We also present the results of a sensitivity study of the newly optimized amidation conditions, examining parameters such as O<sub>2</sub> levels, concentrations, water content, and temperatures. The practicability of this stereoretentive decarboxylative amidation has been validated through multigram-scale reactions (5–50 mmol), including optically active carboxylic acids such as (<i>S</i>)-Naproxen.</p>","PeriodicalId":55,"journal":{"name":"Organic Process Research & Development","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142273931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Rediscovery of an Old Named Reaction: From Micellar Catalysis to Unusual Schotten–Baumann Conditions 重新发现古老的命名反应：从胶束催化到不寻常的肖滕-鲍曼条件
IF 3.1 3区 化学
Organic Process Research & Development Pub Date : 2024-08-30 DOI: 10.1021/acs.oprd.4c0010010.1021/acs.oprd.4c00100
Luca De Berardinis, Davide Vitali, Paolangelo Cerea, Giorgio Bertolini, Walter Cabri and Mattia Stucchi*, 
{"title":"Rediscovery of an Old Named Reaction: From Micellar Catalysis to Unusual Schotten–Baumann Conditions","authors":"Luca De Berardinis,&nbsp;Davide Vitali,&nbsp;Paolangelo Cerea,&nbsp;Giorgio Bertolini,&nbsp;Walter Cabri and Mattia Stucchi*,&nbsp;","doi":"10.1021/acs.oprd.4c0010010.1021/acs.oprd.4c00100","DOIUrl":"https://doi.org/10.1021/acs.oprd.4c00100https://doi.org/10.1021/acs.oprd.4c00100","url":null,"abstract":"<p >A mixture of lecithin and Tween 80 as surfactants proved to be effective for amide bond formation between acyl chlorides and amines in an aqueous solution. This approach, commonly termed micellar catalysis, is hypothesized to be a greener and more efficient alternative to conventional methods. However, through empirical analysis, we discovered that the expected advantages of micellar catalysis were unfounded, leading us to reevaluate its efficacy. Contrary to our initial beliefs, unusual Schotten–Baumann conditions proved to be superior in both efficiency and practicality. This shift in understanding not only challenges the current enthusiasm for micellar catalysis but also reaffirms the value of established methodologies, emphasizing the necessity of critical scrutiny in the advancement of sustainable chemistry.</p>","PeriodicalId":55,"journal":{"name":"Organic Process Research & Development","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142269978","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Acetonitrile Regeneration from Oligonucleotide Production Waste Streams 从寡核苷酸生产废水中再生乙腈
IF 3.4 3区 化学
Organic Process Research & Development Pub Date : 2024-08-30 DOI: 10.1021/acs.oprd.4c00188
Ruairí Ó Meadhra, Christian Fleury, Bertrand Guelat, Francesco Venturoni
{"title":"Acetonitrile Regeneration from Oligonucleotide Production Waste Streams","authors":"Ruairí Ó Meadhra, Christian Fleury, Bertrand Guelat, Francesco Venturoni","doi":"10.1021/acs.oprd.4c00188","DOIUrl":"https://doi.org/10.1021/acs.oprd.4c00188","url":null,"abstract":"A distillation concept is described to process organic and aqueous waste streams from an oligonucleotide process to regenerate 85% of acetonitrile contained in the wastes, for reintroduction back into the oligonucleotide process. Careful selection of the streams to send to regeneration based on their acetonitrile content was shown to simplify the number of processing steps and minimize the size of the equipment required for regeneration. Availability of accurate vapor–liquid equilibrium data was shown to be key to designing the number of processing steps, the operating conditions, and calculating purification performance. A modified classical two-column distillation pressure swing dewatering system with an intermediate-pressure column for the separation of light boilers, was shown to effectively purify and dewater acetonitrile to the required specifications. Aspen Plus software was used to generate vapor–liquid equilibrium (VLE) data and simulate process alternatives.","PeriodicalId":55,"journal":{"name":"Organic Process Research & Development","volume":null,"pages":null},"PeriodicalIF":3.4,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142101864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Computer Vision Approach toward Verifying CFD Models of Stirred Tank Reactors 验证搅拌槽反应器 CFD 模型的计算机视觉方法
IF 3.1 3区 化学
Organic Process Research & Development Pub Date : 2024-08-30 DOI: 10.1021/acs.oprd.4c0022910.1021/acs.oprd.4c00229
Calum Fyfe, Henry Barrington, Charles M. Gordon and Marc Reid*, 
{"title":"A Computer Vision Approach toward Verifying CFD Models of Stirred Tank Reactors","authors":"Calum Fyfe,&nbsp;Henry Barrington,&nbsp;Charles M. Gordon and Marc Reid*,&nbsp;","doi":"10.1021/acs.oprd.4c0022910.1021/acs.oprd.4c00229","DOIUrl":"https://doi.org/10.1021/acs.oprd.4c00229https://doi.org/10.1021/acs.oprd.4c00229","url":null,"abstract":"<p >Mixing is one of the most important nonchemical considerations in the design of scalable processes. While noninvasive imaging approaches to deliver a quantifiable understanding of mixing dynamics are well-known, the use of imaging to verify computational fluid dynamics (CFD) models remains in its infancy. Herein, we use colorimetric reactions and our kinetic imaging software, <i>Kineticolor</i>, to explore (i) the correlation of imaging kinetics with pH probe measurements, (ii) feed point sensitivity for Villermaux–Dushman-type competing parallel reactions, and (iii) the use of experimental imaging kinetic data to qualitatively assess CFD models. We report further evidence that the influences of the stirring rate, baffle presence, and feed position on mixing in a tank reactor can be informatively captured with a camcorder and help experimentally verify CFD models. Overall, this work advances scarce little precedent in demonstrating the use of computer vision to verify CFD models of fluid flow in tank reactors.</p>","PeriodicalId":55,"journal":{"name":"Organic Process Research & Development","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.oprd.4c00229","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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