Reaction Chemistry & Engineering最新文献_第2页

Copper foam as a catalyst for azide–alkyne cycloaddition of organosilicon molecules† 泡沫铜作为有机硅分子叠氮化物-炔环加成的催化剂

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-07-11 DOI: 10.1039/D5RE00219B

Kseniya A. Bezlepkina, Irina I. Belikova, Vasilissa A. Aristova, Sofia N. Ardabevskaia, Ksenia S. Klokova, Petr D. Shkinev, Inga V. Frank, Ulyana S. Andropova, Fedor V. Drozdov and Sergey A. Milenin

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Correction: Optimization of low-temperature pyrolysis of dioxins in fly ash from municipal solid waste incineration: adding catalysts and inhibitors 修正：城市生活垃圾焚烧飞灰中二恶英低温热解的优化：添加催化剂和抑制剂

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-07-10 DOI: 10.1039/D5RE90022K

Zhuoyu Wen, Weishi Li, Li Li, Xiaoting Li, Dahai Yan and Yang Liao

引用次数: 0

An accurate and interpretable deep learning model for yield prediction using hybrid molecular representations† 一个准确的和可解释的深度学习模型产量预测使用混合分子表示†

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-07-07 DOI: 10.1039/D5RE00205B

Yingying Wang, Xinyi Sun, Yuanyuan Li, Li Wang and Jinglai Zhang

{"title":"An accurate and interpretable deep learning model for yield prediction using hybrid molecular representations†","authors":"Yingying Wang, Xinyi Sun, Yuanyuan Li, Li Wang and Jinglai Zhang","doi":"10.1039/D5RE00205B","DOIUrl":"https://doi.org/10.1039/D5RE00205B","url":null,"abstract":"In recent years, imidazolium-based ionic liquids (ILs) and pyrazolium-based ILs have shown efficient catalytic abilities in CO2 cycloaddition reactions. However, these catalysts require stringent conditions for the reactions in the absence of co-catalysts, thereby limiting their applicability. Therefore, there is an increasing demand for developing new IL catalysts capable of operating under milder conditions. Traditional methods for designing these ILs, whether through theoretical calculations or experimental exploration, are both costly and challenging. This study presents a deep learning model for predicting the yield of CO2 cycloaddition reactions catalyzed by imidazolium-based and pyrazolium-based ILs. The model utilizes hybrid fingerprint features to describe the structural information of molecules, achieving a squared correlation coefficient (R2) value of 0.85. Moreover, the SHapley Additive exPlanations (SHAP) technique is employed to identify the key factors influencing yield. Additionally, a molecular generation scheme is established to create new IL structures. Through a two-step screening strategy involving yield prediction using the deep learning model and energy barrier calculations via density functional theory (DFT), 14 promising imidazolium-based ILs are identified as potential efficient catalysts for CO2 cycloaddition reactions with epichlorohydrin under mild conditions. This work introduces a novel machine learning approach for designing imidazolium-based IL and pyrazolium-based IL catalysts, aimed at reducing the experimental burden and exploration costs associated with catalyst development.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 10","pages":" 2334-2344"},"PeriodicalIF":3.1,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121343","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

n-Butyl alcohol and n-butyl acetate as potential fuel components: experimental phase, chemical equilibrium, calculation and modeling† 正丁醇和醋酸正丁酯作为潜在的燃料成分：实验阶段，化学平衡，计算和建模†

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-07-04 DOI: 10.1039/D5RE00214A

Maria Toikka, Alexander Smirnov, Petr Kuzmenko, Georgii Misikov and Alexander Toikka

{"title":"n-Butyl alcohol and n-butyl acetate as potential fuel components: experimental phase, chemical equilibrium, calculation and modeling†","authors":"Maria Toikka, Alexander Smirnov, Petr Kuzmenko, Georgii Misikov and Alexander Toikka","doi":"10.1039/D5RE00214A","DOIUrl":"https://doi.org/10.1039/D5RE00214A","url":null,"abstract":"This work involved a series of studies on liquid–liquid phase equilibrium in chemical non-equilibrium and chemical equilibrium states, i.e. corresponding to chemical equilibrium heterogeneous compositions, at a fixed temperature and pressure in a system consisting of n-butyl alcohol and n-butyl acetate as potential fuel components. Phase equilibrium was studied for two binary (n-butyl alcohol–water and n-butyl acetate–water), three ternary (acetic acid–n-butyl alcohol–water, acetic acid–n-butyl acetate–water, and n-butyl alcohol–n-butyl acetate–water) and one quaternary (acetic acid–n-butyl alcohol–n-butyl acetate–water) systems at 303.15 K and 101.3 kPa. Chemical equilibrium heterogeneous compositions were found for the acetic acid–n-butyl alcohol–n-butyl acetate–water system under the same conditions. Chemical equilibrium was reached in the presence of a catalyst (hydrochloric acid). All results are presented in two-dimensional and three-dimensional composition spaces. For further visual representation of the obtained data, the compositions of chemical equilibrium phases are presented in the square of concentration α-variables. A comparative analysis of the obtained compositions was carried out. Correlation analysis was performed using the NRTL model, taking into account vapour–liquid equilibrium data for binary mixtures reported in the literature. Thus, we attempted to thoroughly estimate the possibility of mutually correlating vapour-liquid and liquid–liquid equilibrium data for the studied system. Calculations showed sufficient agreement between the experimental values and the calculated data.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 10","pages":" 2424-2451"},"PeriodicalIF":3.1,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121356","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 platform for screening the activity of immobilized photocatalysts for degradation of water pollutants in flow† 固定化光催化剂降解水体污染物的微流控平台研究

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-07-02 DOI: 10.1039/D5RE00265F

Anca Roibu, Razvan Udroiu, Alexandru Dinu and Luminita Andronic

{"title":"Microfluidic platform for screening the activity of immobilized photocatalysts for degradation of water pollutants in flow†","authors":"Anca Roibu, Razvan Udroiu, Alexandru Dinu and Luminita Andronic","doi":"10.1039/D5RE00265F","DOIUrl":"https://doi.org/10.1039/D5RE00265F","url":null,"abstract":"Photochemistry screening platforms can accelerate the discovery and development of novel photocatalysts for water remediation. This study presents the design, characterization, and optimization of an innovative flow-based screening platform for evaluating immobilized photocatalysts in the photodegradation of water pollutants. The compact system is engineered with four 3D-printed polymeric microreactors and a multi-wavelength LED light source capable of emitting at four distinct wavelengths. Therefore, the platform design allows at least 16 unique testing conditions through light source rotation. The performance of the microfluidic platform was evaluated via the photocatalytic degradation of imidacloprid, a pesticide, using P25/20 TiO2 immobilized as a thin film. The results demonstrated a consistent degradation efficiency of approximately 35% at 395 nm with negligible variation across the four microreactors and no dependence on the testing order at 395, 409, 413, and 443 nm. During the wavelength-dependent screening, the photocatalytic film activity did not decrease after 6 hours of operation and under five successive illumination conditions, while only 46 mg of photocatalyst and 21 mL of imidacloprid aqueous solution were consumed. Moreover, automated dynamic flow and dynamic irradiation were used to optimize degradation efficiency and a guide on how to use them to improve energy efficiency and overcome common limitations of in-flow testing was provided. This microfluidic platform diminishes manual effort and enables efficient and sustainable photocatalytic studies while establishing itself as a promising tool for the automated screening of immobilized photocatalysts.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 10","pages":" 2345-2355"},"PeriodicalIF":3.1,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121344","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

Green chemical precipitation of manganese, cobalt, and nickel from acid mine drainage using ozone: mechanism and chemical kinetics 利用臭氧从酸性矿山废水中绿色化学沉淀锰、钴和镍：机理和化学动力学

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-07-01 DOI: 10.1039/D5RE00222B

Younes Shekarian, Mohammad Rezaee and Sarma Pisupati

{"title":"Green chemical precipitation of manganese, cobalt, and nickel from acid mine drainage using ozone: mechanism and chemical kinetics","authors":"Younes Shekarian, Mohammad Rezaee and Sarma Pisupati","doi":"10.1039/D5RE00222B","DOIUrl":"https://doi.org/10.1039/D5RE00222B","url":null,"abstract":"Manganese (Mn), cobalt (Co), and nickel (Ni) are designated as critical elements by the U.S. Department of the Interior. Acid mine drainage (AMD) is a viable secondary source for these metals. Conventional AMD treatment processes necessitate high pH levels (∼pH 9) or costly oxidants to recover these elements. Building upon prior work, this study utilizes an ozone oxidative precipitation method, currently patent-pending, to reduce chemical use and recover Mn, Co, and Ni from AMD. Saturation index calculations and Pourbaix diagram analyses demonstrated that ozone could recover these elements across a broad pH range (2–8). The effects of process parameters, particularly gas flow rate, stirring rate, and temperature, on the precipitation of these elements from AMD were investigated. It was found that the recovery of Mn–Co–Ni is enhanced when there is an increase in these parameters to a certain level, below which no statistically significant differences were observed. Additionally, a kinetic study on the oxidative precipitation of Mn–Co–Ni was conducted employing the pseudo-homogeneous model, and the activation energies were calculated. The effect of the process parameters, along with the calculated activation energy values (Ea(Mn) = −13.9 kJ mol−1; Ea(Co) = 16.3 kJ mol−1; Ea(Ni) = 14.5 kJ mol−1), collectively suggests that the ozone oxidative precipitation process of Mn–Co–Ni is diffusion-controlled.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 10","pages":" 2398-2411"},"PeriodicalIF":3.1,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/re/d5re00222b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121354","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

Continuous flow photochemical synthesis of metal–ceramic composite microparticles† 金属-陶瓷复合微粒的连续流光化学合成

IF 3.4 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-07-01 DOI: 10.1039/D5RE00199D

Hsin-Mei Kao, Kwangtae Son, Cheng-Hsiao Tsai, Ningmo Cheng, Changqing Pan, Nahal Ghanadi, Somayeh Pasebani, Brian K. Paul and Chih-Hung Chang

引用次数: 0

Environmentally friendly method of producing carbamates by transesterification: kinetics and mechanism† 酯交换法制备氨基甲酸酯的环保方法：动力学和机理

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-06-25 DOI: 10.1039/D5RE00221D

M. N. Karmatskaya, S. N. Mantrov and P. A. Nefedov

{"title":"Environmentally friendly method of producing carbamates by transesterification: kinetics and mechanism†","authors":"M. N. Karmatskaya, S. N. Mantrov and P. A. Nefedov","doi":"10.1039/D5RE00221D","DOIUrl":"https://doi.org/10.1039/D5RE00221D","url":null,"abstract":"The kinetic profile of the reaction of O-methyl-N-aryl carbamates with aliphatic alcohols in the presence of their respective alkoxide catalysts was investigated across a temperature range from 323 K to 373 K. In alcoholic media, the reaction exhibits selectivity and follows first-order kinetics relative to the substrate carbamate. Kinetic constants for the O-methyl-N-aryl carbamate reaction with a series of alcohols were quantified. The mechanistic pathway was elucidated, revealing that the nucleophilic attack by the alkoxide ion on the carbonyl carbon dominates under the examined conditions. Correlation equations were employed to articulate the impact of alcohol structural characteristics on the interaction rate with O-methyl-N-phenyl carbamates, demonstrating that less polar alcohols promote faster reactions. The Hammett equation was applied to describe how substituents on the aromatic moiety of O-methyl-N-phenyl carbamate influence the reaction kinetics with ethanol and isopropanol, showing that electron-withdrawing substituents facilitate the process, consistent with the established mechanistic framework. Activation parameters relevant to this reaction series were evaluated, revealing isokinetic temperatures that suggest a change in the reaction mechanism at 100–250 K above the experimental temperatures. The experimental data were applied to the synthesis of chlorpropham (O-isopropyl-N-(3-chlorophenyl)carbamate), demonstrating their practical utility in herbicide production.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 10","pages":" 2273-2284"},"PeriodicalIF":3.1,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121336","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

Integrated electrified reactor system for efficient CO2-to-syngas conversion via e-methanation and e-POM 集成电气化反应器系统，通过e-甲烷化和e-POM将二氧化碳高效转化为合成气

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-06-25 DOI: 10.1039/D5RE00196J

Suganuma Hiroyasu, Ryo Watanabe, Priyanka Verma, Hiroshi Akama and Choji Fukuhara

{"title":"Integrated electrified reactor system for efficient CO2-to-syngas conversion via e-methanation and e-POM","authors":"Suganuma Hiroyasu, Ryo Watanabe, Priyanka Verma, Hiroshi Akama and Choji Fukuhara","doi":"10.1039/D5RE00196J","DOIUrl":"https://doi.org/10.1039/D5RE00196J","url":null,"abstract":"This study presents the development of an electrically driven dual-stage reactor system for efficient syngas production via integrated CO2 methanation and methane partial oxidation. A spiral-shaped metallic catalyst structure enables localized Joule heating by direct current, allowing rapid and energy-efficient temperature control. In the first stage, the Ru/CeO2 catalyst achieved a high CO2 conversion of 78% and CH4 selectivity exceeding approximately 100% under low input power (10 W). In the second stage, the Ni/CeO2 catalyst facilitated CH4 partial oxidation with 91% CH4 conversion and syngas production exhibiting an H2/CO ratio of approximately 2.8. By shortening the catalyst length and increasing flow rates, the system further enhanced heat utilization and CO yield. Notably, while the standalone partial oxidation system suffered from carbon deposition, the integrated configuration demonstrated improved stability due to the presence of residual hydrogen and water from the methanation stage, which effectively suppressed coke formation. To our knowledge, this work is the first to experimentally demonstrate a fully electrified, tandem CO2-to-syngas process combining e-methanation and e-POM in a compact system, offering a promising platform for renewable-energy-compatible chemical conversion.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 10","pages":" 2264-2272"},"PeriodicalIF":3.1,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121333","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

Unraveling the role of ultrasound in hydrothermal interzeolite conversion using a tubular ultrasound-integrated reactor† 利用管式超声集成反应器揭示超声在热液沸石间转化中的作用。

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-06-25 DOI: 10.1039/D5RE00149H

Elena Brozzi, Michiel Dusselier and Simon Kuhn

{"title":"Unraveling the role of ultrasound in hydrothermal interzeolite conversion using a tubular ultrasound-integrated reactor†","authors":"Elena Brozzi, Michiel Dusselier and Simon Kuhn","doi":"10.1039/D5RE00149H","DOIUrl":"10.1039/D5RE00149H","url":null,"abstract":"In the past years, ultrasound has been considered a sustainable process intensification technique for zeolite synthesis. However, understanding the link between ultrasound phenomena and their related effects has remained a challenge due to the limited availability of hydrothermal ultrasonic reactors and parameter standardization among the studies. In this work, a novel ultrasound-integrated tubular coiled reactor is presented, which enables fast and efficient ultrasonic hydrothermal zeolite synthesis. Specifically, the effect of ultrasound irradiation and its underlying mechanisms on high silica FAU-to-MFI interzeolite conversion is studied. Unseeded syntheses in the presence of an organic structure-directing agent (OSDA) are performed at 160 °C for residence times up to 2 h. The presence of hydroxyl radicals generated by ultrasound is assessed via terephthalic acid dosimetry at different temperatures and pressures as a measurement of the cavitation activity. The application of 20 W mL−1 of suspension reveals an enhanced MFI growth rate and faster crystallization completion, resulting in an overall increase in the mean crystal size. Ultrasound is also successful in counteracting solid deposition on the walls of the coiled reactor. Applying hydrothermal conditions to this setup suppresses radical formation, indicating very weak transient cavitation activity. Therefore, these observations are attributed to the enhanced mass transfer via ultrasonic wave propagation, which renders the dissolved material more readily available for crystal growth.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 10","pages":" 2311-2320"},"PeriodicalIF":3.1,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12223963/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144574514","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