Reaction Chemistry & Engineering最新文献

筛选
英文 中文
Green and low-cost synthesis of zeolites from kaolin: a promising technology or a delusion? 从高岭土中绿色、低成本地合成沸石:一项前景广阔的技术还是一种幻想?
IF 3.4 3区 化学
Reaction Chemistry & Engineering Pub Date : 2024-05-24 DOI: 10.1039/D4RE00115J
Ivan M. Zdretsov and Andrey M. Gerasimov
{"title":"Green and low-cost synthesis of zeolites from kaolin: a promising technology or a delusion?","authors":"Ivan M. Zdretsov and Andrey M. Gerasimov","doi":"10.1039/D4RE00115J","DOIUrl":"10.1039/D4RE00115J","url":null,"abstract":"<p >Aluminosilicate zeolites are indispensable in many branches of the chemical industry. Conventionally, they are synthesised by the hydrothermal method from pure sources of SiO<small><sub>2</sub></small> and Al<small><sub>2</sub></small>O<small><sub>3</sub></small>, whose production is relatively expensive and associated with waste generation. Recently, there has been a growing interest in kaolin as a low-cost alternative natural raw material for zeolite synthesis. In this case, the synthesis route includes kaolin pretreatment steps. For the development of feasible technology, it is necessary to have insight into new and basic synthesis steps and prove that the kaolin-based process is really green and low-cost. These aspects are often silent in research papers, which makes one doubt the idea. We have conducted an extensive literature review to fill these gaps. Collected data has been systematised and put in an easy-to-compare form. Synthesis routes from the literature have been divided into separate steps (grinding and screening, purification, metakaolinisation, alkali fusion, dealumination, hydrothermal process) to elucidate their conditions, theoretical basis and mechanisms, research progress, effect on the overall process, and compliance with economic and environmental requirements. It has turned out that alkali fusion is impracticable, and dealumination is not industrially applicable economically and environmentally (additional SiO<small><sub>2</sub></small> is a feasible alternative). The other steps are essential. As a result, we have found that the synthesis of only low-silica zeolites can be considered green and low-cost. So, involved researchers should focus on this direction. Also, the review provides in-depth details about hydrothermal synthesis and may become information support for any researchers studying zeolite synthesis.</p>","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 8","pages":" 1994-2027"},"PeriodicalIF":3.4,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141151775","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
Core–shell Pd(0)@His-SiO2/CoFe2O4 nano-composite as a magnetically recoverable heterogeneous catalyst for the deprotection of oximes and Heck coupling† 核壳 Pd(0)@His-SiO2/CoFe2O4 纳米复合材料作为磁性可回收异相催化剂用于肟的脱保护和赫克偶联
IF 3.4 3区 化学
Reaction Chemistry & Engineering Pub Date : 2024-05-23 DOI: 10.1039/D4RE00060A
Vrinda Sharma, Anu Choudhary, Surbhi Sharma, Gunjan Vaid and Satya Paul
{"title":"Core–shell Pd(0)@His-SiO2/CoFe2O4 nano-composite as a magnetically recoverable heterogeneous catalyst for the deprotection of oximes and Heck coupling†","authors":"Vrinda Sharma, Anu Choudhary, Surbhi Sharma, Gunjan Vaid and Satya Paul","doi":"10.1039/D4RE00060A","DOIUrl":"10.1039/D4RE00060A","url":null,"abstract":"<p >With the advent of nanotechnology, the rational engineering of core–shell nanostructure-based catalysts has received significant attention owing to their potential for exhibiting unique properties such as durability, structural flexibility, and porous shell adaptability. In this study, we designed a magnetic core–shell based heterogeneous nanocatalyst [Pd(0)@His-SiO<small><sub>2</sub></small>/CoFe<small><sub>2</sub></small>O<small><sub>4</sub></small>] comprising a histidine functionalized silica supported cobalt ferrite core encapsulated with a Pd(0) nanoparticle shell. Cobalt ferrite was synthesized using a hydrothermal process and modified with silica to obtain homogeneous dispersion and a dense structure as well as to prevent self-agglomeration in the core. Further, the core moiety was functionalized using a non-toxic amine linker, <em>i.e.</em> histidine, which acts as a robust anchor for holding the Pd(0) shell. The catalytic activity of Pd(0)@His-SiO<small><sub>2</sub></small>/CoFe<small><sub>2</sub></small>O<small><sub>4</sub></small> was evaluated for the oxidative deprotection of oximes and Heck coupling, and excellent results were obtained with high recyclability of the catalyst. Comparative study showed that the Pd(0) nanoparticle shell is the active species and the cobalt ferrite core plays a promotional role. XPS showed the existence of synergism between the core and the shell, suggesting that the electron density was drifted from the cobalt ferrite core towards the Pd(0) shell, which could be the reason for its enhanced catalytic performance. VSM demonstrated high saturation magnetization in both fresh and reused catalysts, which facilitates the separation of the catalyst from the reaction mixture. Thus the proposed approach based on the core–shell nanostructure provides a useful platform for the fabrication of an active metal such as Pd(0) with easy accessibility, excellent activity and convenient recovery.</p>","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2306-2320"},"PeriodicalIF":3.4,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141151833","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
Accelerating reaction optimization through data-rich experimentation and machine-assisted process development† 通过数据丰富的实验和机器辅助工艺开发加速反应优化
IF 3.4 3区 化学
Reaction Chemistry & Engineering Pub Date : 2024-05-22 DOI: 10.1039/D4RE00141A
Jonathan P. McMullen and Jon A. Jurica
{"title":"Accelerating reaction optimization through data-rich experimentation and machine-assisted process development†","authors":"Jonathan P. McMullen and Jon A. Jurica","doi":"10.1039/D4RE00141A","DOIUrl":"10.1039/D4RE00141A","url":null,"abstract":"<p >The field of reaction engineering is in a constant state of evolution, adapting to new technologies and the changing demands of process development on accelerated timelines. Recent advancements in laboratory automation, data-rich experimentation, and machine learning have revolutionized chemical synthesis research, bringing significant enhancements to reaction engineering. To showcase these advantages, this study introduces a machine-assisted process development workflow that uses data-rich experimentation to optimize reaction conditions for drug substance manufacturing. The workflow adopts a scientist-in-the-loop approach, ensuring valuable contributions and informed decision-making throughout the entire procedure. Two case studies are presented: a copper-catalyzed methoxylation of an aryl bromide and the global bromination of primary alcohols in gamma-cyclodextrin. In addition to identifying the optimal reaction conditions, the workflow emphasizes the importance of process knowledge. Data-driven reaction models are constructed for both case studies, showcasing how early-stage reaction data can inform late-stage process characterization and control strategies. The speed and efficiency offered by the machine-assisted approach enabled complete reaction optimization and reaction modeling in one week, approximately. This reaction data, along with other process knowledge obtained throughout development, highlight the future prospects for reaction engineering in drug substance development. As the field continues to embrace innovative technologies and methodologies, there is vast potential for further advancements in reaction engineering practices, leading to more streamlined and efficient process development and accelerating the discovery and optimization of chemical manufacturing processes.</p>","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 8","pages":" 2160-2170"},"PeriodicalIF":3.4,"publicationDate":"2024-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141151774","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
Scale-up of slurry Taylor flow microreactor for heterogeneous photocatalytic synthesis of azo-products† 用于偶氮产物异相光催化合成的浆料泰勒流微反应器的规模扩大
IF 3.4 3区 化学
Reaction Chemistry & Engineering Pub Date : 2024-05-22 DOI: 10.1039/D3RE00690E
Runjuan Du, Yuhang Chen, Zhiming Ding, Chuanting Fan, Gang Wang, Jie Zhang and Zhiyong Tang
{"title":"Scale-up of slurry Taylor flow microreactor for heterogeneous photocatalytic synthesis of azo-products†","authors":"Runjuan Du, Yuhang Chen, Zhiming Ding, Chuanting Fan, Gang Wang, Jie Zhang and Zhiyong Tang","doi":"10.1039/D3RE00690E","DOIUrl":"10.1039/D3RE00690E","url":null,"abstract":"<p >Scaling-up of continuous-flow photocatalytic reactions is of great importance for widespread implementation in the industry. Despite several successful demonstrations for the homogeneous photochemistry, much less progress has been made on the heterogeneous photochemistry. Herein, we report the scale-up of slurry Taylor flow photosynthesis of azo-compounds (azoxybenzene and azobenzene) from nitrobenzene. Sizing-up strategy was applied to boost the throughput of the reactor, in combination with a high-power LED light source to provide effective irradiation. The effects of various operating parameters were investigated to achieve the best synergy of multi-phase flow, interphase transfer and photon transfer process. The scaled-up slurry Taylor flow process was finally validated on a 50 gram scale for azo-compounds, which was 22 times higher than the recently reported value. Furthermore, a correlation was proposed to predict the overall photocatalytic productivity during the scale-up. This work demonstrates a cost-effective and efficient scale-up methodology for the heterogeneous photosynthesis of azo-compounds.</p>","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 8","pages":" 2249-2261"},"PeriodicalIF":3.4,"publicationDate":"2024-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141151777","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 Chemist's guide to multi-objective optimization solvers for reaction optimization† 化学家的反应优化多目标优化解法指南
IF 3.4 3区 化学
Reaction Chemistry & Engineering Pub Date : 2024-05-21 DOI: 10.1039/D4RE00175C
Aravind Senthil Vel, Daniel Cortés-Borda and François-Xavier Felpin
{"title":"A Chemist's guide to multi-objective optimization solvers for reaction optimization†","authors":"Aravind Senthil Vel, Daniel Cortés-Borda and François-Xavier Felpin","doi":"10.1039/D4RE00175C","DOIUrl":"10.1039/D4RE00175C","url":null,"abstract":"<p >Recently, multi-objective optimization has garnered significant attention in the field of reaction optimization. Various multi-objective optimization solvers, such as MVMOO, EDBO+, Dragonfly, TSEMO, and EIM-EGO, have been developed and applied in real scenarios. However, the question of which solver to use persists, given that each problem is unique in terms of variables—be they continuous or categorical—and requires specific features, such as constraint handling and the capability for parallel evaluation. Although these solvers have been individually verified in real scenarios, a comparative analysis of their features and performance is lacking. This work focuses on assisting chemists in identifying the most suitable solver that best suits their problems, alongside a comparison of the different solvers' performances. For this purpose, the solvers were tested across 10 different chemical reaction-based <em>in silico</em> models, employing three metrics for performance comparison: hypervolume, modified generational distance, and worst attainment surface.</p>","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 11","pages":" 2882-2891"},"PeriodicalIF":3.4,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141151821","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
Microfluidic synthesis of PLGA nanoparticles enabled by an ultrasonic microreactor† 利用超声波微反应器实现 PLGA 纳米粒子的微流控合成
IF 3.4 3区 化学
Reaction Chemistry & Engineering Pub Date : 2024-05-21 DOI: 10.1039/D4RE00107A
Aniket Pradip Udepurkar, Laura Mampaey, Christian Clasen, Victor Sebastián Cabeza and Simon Kuhn
{"title":"Microfluidic synthesis of PLGA nanoparticles enabled by an ultrasonic microreactor†","authors":"Aniket Pradip Udepurkar, Laura Mampaey, Christian Clasen, Victor Sebastián Cabeza and Simon Kuhn","doi":"10.1039/D4RE00107A","DOIUrl":"10.1039/D4RE00107A","url":null,"abstract":"<p >We present an ultrasonic microreactor for synthesising poly(lactic-<em>co</em>-glycolic) acid (PLGA) nanoparticles through the emulsion-solvent evaporation technique. Monodispersed PLGA nanoparticles (polydispersity index (PDI) &lt; 0.3) in the size range of 20–300 nm are desired for biomedical applications. An ultrasonic microreactor with rough microchannels is utilised for the synthesis of PLGA nanoparticles. Through a comprehensive parametric investigation, we identify the optimal ultrasonic power, PLGA concentration, and aqueous-to-organic phase flow rate ratio, to minimise the size of the PLGA nanoparticles. By varying the operational parameters and the concentration of PLGA, the mean hydrodynamic diameter of the monodispersed PLGA nanoparticles (PDI of 0.1–0.2) can be varied within the range of 115–150 nm. Furthermore, the successful encapsulation of a hydrophobic dye, Nile Red, is demonstrated, where a dye loading (DL) of up to 0.34% is achieved, which is in agreement with the previously reported loading of Nile Red. The <em>in vitro</em> release study performed for the Nile Red-loaded PLGA nanoparticles (NR-PLGA) reveals a triphasic release profile of Nile Red. In summary, this work highlights the potential of the ultrasonic microreactor as a versatile platform for the synthesis of PLGA nanoparticles suitable for biomedical applications.</p>","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 8","pages":" 2208-2217"},"PeriodicalIF":3.4,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/re/d4re00107a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141151773","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
Intelligent chemometric modelling of Al2O3 supported mixed metal oxide catalysts for oxidative dehydrogenation of n-butane using simple features 利用简单特征建立正丁烷氧化脱氢的 Al2O3 吸附混合金属氧化物催化剂的智能化学计量模型
IF 3.4 3区 化学
Reaction Chemistry & Engineering Pub Date : 2024-05-17 DOI: 10.1039/D4RE00118D
Ridhwan Lawal, Hassan Alasiri, Abdullah Aitani, Abdulazeez Abdulraheem and Gazali Tanimu
{"title":"Intelligent chemometric modelling of Al2O3 supported mixed metal oxide catalysts for oxidative dehydrogenation of n-butane using simple features","authors":"Ridhwan Lawal, Hassan Alasiri, Abdullah Aitani, Abdulazeez Abdulraheem and Gazali Tanimu","doi":"10.1039/D4RE00118D","DOIUrl":"10.1039/D4RE00118D","url":null,"abstract":"<p >The development of efficient and selective catalysts for the oxidative dehydrogenation (ODH) of <em>n</em>-butane to produce butenes and butadiene with high performance has been the subject of intense research in recent years. Herein, we report a novel approach for predicting the performance of mixed metal oxides supported on Al<small><sub>2</sub></small>O<small><sub>3</sub></small> for ODH using artificial intelligence (AI). Specifically, artificial neural networks (ANNs), support vector regression with nu parameter (NuSVR), extreme gradient boosting regressor (XGBR), and gradient boosting regression (GBR) machine learning algorithms were trained with a dataset of consistent experimental data to build the chemometric models using reaction temperatures, feed ratios of O<small><sub>2</sub></small> : C<small><sub>4</sub></small>, and catalyst composition as input features to predict the yield of ODH products as a measure of catalyst performance. The results show that the AI-based models can proficiently predict the performance of mixed metal oxide catalysts for ODH of <em>n</em>-butane, with a prediction accuracy of 82%, 89%, 92%, and 94% using ANN, NuSVR, XGBR, and GBR models, respectively. Feature importance analyses also revealed that the amount of Ni loading in the catalyst(s) has the greatest influence on the yield of butenes and butadiene. These findings demonstrate that accurate predictions of catalyst performance can be made even with simple and easily accessible features, thus paving the way for the development and discovery of more efficient catalysts.</p>","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 8","pages":" 2226-2239"},"PeriodicalIF":3.4,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141062099","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
Catalytic cascade gas-phase heterocyclization of lactic acid and aniline into quinolones over mesoporous Hβ zeolite 在介孔 Hβ 沸石上催化乳酸和苯胺的气相级联异环生成喹诺酮类化合物
IF 3.4 3区 化学
Reaction Chemistry & Engineering Pub Date : 2024-05-14 DOI: 10.1039/D4RE00146J
Jun-Jie Liang, Fen Wu, Zi-Tuo Chen, Tao Xiang, Chu-Hui Wang, Li-Jun Li, Cong-Shan Zhou and An Li
{"title":"Catalytic cascade gas-phase heterocyclization of lactic acid and aniline into quinolones over mesoporous Hβ zeolite","authors":"Jun-Jie Liang, Fen Wu, Zi-Tuo Chen, Tao Xiang, Chu-Hui Wang, Li-Jun Li, Cong-Shan Zhou and An Li","doi":"10.1039/D4RE00146J","DOIUrl":"10.1039/D4RE00146J","url":null,"abstract":"<p >Cascade reactions are an important synthetic strategy for efficient and rapid access to molecular complexity in chemical synthesis. In this study, the vapor-phase cascade heterocyclization was further developed, starting with the coupling of biomass-derived lactic acid with aniline to yield high-value quinoline derivatives. Mesoporous Hβ zeolite was employed as an eco-friendly heterogeneous catalyst, which was prepared <em>via</em> zeolitic dissolution–recrystallization treatment to generate abundant mesopore volume. The assessment of the catalyst activity and stability confirmed that the presence of mesopores within the zeolite significantly improved the life of the catalyst. This enhancement was primarily attributed to the facilitated diffusion of the bulky quinoline products through the pore channels of the mesoporous Hβ zeolite, which mitigates the formation of the coke deposits. Notably, the deactivation of the catalyst was reversible, and its catalytic activity could be almost entirely restored through simple calcination in air to eliminate the coking. Furthermore, this work elucidated the plausible mechanisms relating to the generation of diverse quinoline derivatives and byproducts from the reaction between lactic acid and aniline, which contribute to a better understanding of the complex reaction pathways involved in this cascade synthetic approach.</p>","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 8","pages":" 2197-2207"},"PeriodicalIF":3.4,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140940068","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
Understanding electrochemically induced olefin complexation: towards electrochemical olefin–paraffin separations† 了解电化学诱导的烯烃络合:实现电化学烯烃-烷烃分离
IF 3.4 3区 化学
Reaction Chemistry & Engineering Pub Date : 2024-05-13 DOI: 10.1039/D4RE00145A
Toshihiro Akashige, Ramraj Vemuri, César A. Urbina Blanco and Miguel A. Modestino
{"title":"Understanding electrochemically induced olefin complexation: towards electrochemical olefin–paraffin separations†","authors":"Toshihiro Akashige, Ramraj Vemuri, César A. Urbina Blanco and Miguel A. Modestino","doi":"10.1039/D4RE00145A","DOIUrl":"10.1039/D4RE00145A","url":null,"abstract":"<p >Olefin–paraffin separation is a critical yet energy-intensive process in the chemical industry, accounting for over 250 trillion BTU per year of global energy consumption. This work explores the use of a redox-active nickel maleonitriledithiolate complex for olefin–paraffin separations. Key performance factors, namely the electrochemical oxidation of the complex and olefin capture utilization fraction, were systematically quantified. Electrochemical studies revealed near-complete oxidation of Ni(<small>II</small>) to Ni(<small>IV</small>) species, suggesting that the electrochemical oxidation step is not a limiting factor in olefin capture. The utilization fraction was found to be strongly dependent on the complexation equilibrium behavior between olefin-bound and unbound states of the complex. Time-resolved kinetic measurements unveiled a sluggish complexation rate, requiring over 36 hours to approach equilibrium. These insights highlight the importance of driving the complexation equilibrium and improving the kinetics to enhance the performance of Ni-based electrochemical swing absorbers for energy-efficient olefin–paraffin separations. The findings lay the groundwork for future optimization strategies and industrial implementation of this sustainable separation technology.</p>","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 8","pages":" 2171-2179"},"PeriodicalIF":3.4,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140940066","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
Impact of particle-scale models on CFD–DEM simulations of biomass pyrolysis† 颗粒尺度模型对生物质热解 CFD-DEM 模拟的影响
IF 3.4 3区 化学
Reaction Chemistry & Engineering Pub Date : 2024-05-10 DOI: 10.1039/D4RE00086B
Balivada Kusum Kumar and Himanshu Goyal
{"title":"Impact of particle-scale models on CFD–DEM simulations of biomass pyrolysis†","authors":"Balivada Kusum Kumar and Himanshu Goyal","doi":"10.1039/D4RE00086B","DOIUrl":"10.1039/D4RE00086B","url":null,"abstract":"<p >The performance of biomass pyrolysis reactors depends on the interplay between chemical reactions, heat and mass transfer, and multiphase flow. These processes occur over a wide range of scales ranging from molecular to reactor level. Accurate predictions of the reactor behavior necessitate integrating adequate kinetic and particle-scale biomass devolatilization models with reactor-level CFD simulations. Global kinetic schemes and homogeneous particle models neglecting spatial variations are commonly used in CFD simulations. Recent CFD investigations have focused on using a spatially resolved particle description modeled by the mass, species, and energy conservation equations. However, the impact of these particle-scale models on the CFD predictions is unclear. This work investigates the role of particle-scale models of biomass devolatilization in CFD–DEM simulations of biomass pyrolysis in fluidized beds. To this end, spatially resolved and homogeneous particle models using a multistep kinetic scheme (with 24 reactions, 19 solid species, and 20 gas species) are integrated with a CFD–DEM framework. The impact of particle-scale models on three-dimensional CFD–DEM simulations is assessed for low (Bi = 0.26) and high (Bi = 1.6) Biot numbers. The relevant time scales are computed to analyze the coupling among various processes. We show that the particle-scale models primarily affect the transient behavior of species composition and bed hydrodynamics within the fluidized bed and have negligible impact on the product composition and yield at the reactor outlet. The cost of CFD–DEM simulations remained unchanged while using the homogeneous model. In contrast, it increased by 20% using the spatially resolved intraparticle model. This increase in cost is attributed to solving the governing equations of the intraparticle model and storing data for a spatially resolved biomass particle.</p>","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 10","pages":" 2552-2568"},"PeriodicalIF":3.4,"publicationDate":"2024-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140942526","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
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信