Reaction Chemistry & Engineering最新文献_第4页

Protonation pattern as a controlling factor of thermal reactions of aryl o-divinylbenzenes in acidic media: an integrated experimental–theoretical study† 质子化模式作为芳基邻二苯基苯在酸性介质中热反应的控制因素：一个综合的实验-理论研究

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-06-05 DOI: 10.1039/D5RE00052A

Vilma Lovrinčević, Monika Znika, Jerome Le-Cunff, Ines Despotović and Dragana Vuk

{"title":"Protonation pattern as a controlling factor of thermal reactions of aryl o-divinylbenzenes in acidic media: an integrated experimental–theoretical study†","authors":"Vilma Lovrinčević, Monika Znika, Jerome Le-Cunff, Ines Despotović and Dragana Vuk","doi":"10.1039/D5RE00052A","DOIUrl":"https://doi.org/10.1039/D5RE00052A","url":null,"abstract":"The thermal transformations of various thienyl and phenyl derivatives of o-divinylbenzene in acidic media were investigated in an integrated experimental–theoretical study. Several derivatives (9–12) led to cyclization products when heated under acidic conditions, while some (13 and 14) were found to be non-reactive. The reactivity or non-reactivity of the investigated compounds is closely related to the position of the preferred protonation site in the investigated compounds, as shown by DFT calculations. If the preferred position of proton entry into the molecule coincides with the protonation position required for cyclization, the reaction proceeds, otherwise the derivatives are non-reactive. By blocking a preferred protonation position with a suitable substituent in the non-reactive precursors, protonation can be prevented at the undesired site and proton entry can be redirected to the site that allows the reaction to proceed. A detailed insight into the mechanism of the thermal reactions of 9–12 was presented.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2080-2090"},"PeriodicalIF":3.1,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/re/d5re00052a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868530","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

Niobium pentachloride in a biphasic catalytic system for valorization of corn cob biomass† 五氯化铌双相催化体系对玉米芯生物量增值的影响

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-06-04 DOI: 10.1039/D5RE00143A

Gabriel Abranches Dias Castro, Juliana Ribeiro Paes and Sergio Antonio Fernandes

{"title":"Niobium pentachloride in a biphasic catalytic system for valorization of corn cob biomass†","authors":"Gabriel Abranches Dias Castro, Juliana Ribeiro Paes and Sergio Antonio Fernandes","doi":"10.1039/D5RE00143A","DOIUrl":"https://doi.org/10.1039/D5RE00143A","url":null,"abstract":"The unbridled exploitation of fossil resources for obtaining energy, chemical inputs, materials and fuels has generated growing environmental concerns, driving the search for more sustainable alternatives. In this context, the use of lignocellulosic biomasses for the production of biorenewable platform molecules, such as furfural (FF) and 5-hydroxymethylfurfural (HMF), has been widely studied. Among the strategies investigated, the use of niobium-based catalysts stands out due to their high catalytic efficiency, versatility, high acidity and stability. Therefore, this work investigated the valorization of corncob biomass through the synthesis of FF and HMF, using for the first time niobium pentachloride as a catalyst in a biphasic system (ethyl acetate and saturated aqueous NaCl solution). Different reaction parameters were investigated and it was found that the best conditions for the conversion of corncob biomass into furans were 12.5% wt niobium pentachloride, 200 °C and 180 min. Under these conditions, FF and HMF were both obtained with yields of 26%, in addition to obtaining levulinic acid (LA) with a yield of 3%. Furthermore, under these conditions, the formation of three more products was also observed: 5-ethoxymethylfurfural (EMF), 5-acetoxymethylfurfural (AMF) and ethyl levulinate (LE), with yields of 12%, 4% and 2%, respectively. In addition, cellulose, inulin and bamboo biomass were also evaluated as substrate.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2053-2061"},"PeriodicalIF":3.1,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868501","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

Accelerated relaxation engines for optimizing to a minimum energy path† 加速松弛引擎优化到最小能量路径†

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-06-03 DOI: 10.1039/D5RE00180C

Sandra Liz Simon, Nitin Kaistha and Vishal Agarwal

{"title":"Accelerated relaxation engines for optimizing to a minimum energy path†","authors":"Sandra Liz Simon, Nitin Kaistha and Vishal Agarwal","doi":"10.1039/D5RE00180C","DOIUrl":"https://doi.org/10.1039/D5RE00180C","url":null,"abstract":"In the last few decades, several novel algorithms have been designed for finding critical points on a potential energy surface (PES) and the minimum energy paths connecting them. This has led to a considerable improvement in our understanding of reaction mechanisms and the kinetics of the underlying processes. These methods implicitly rely on computation of energy and forces on the PES, which are usually obtained via computationally demanding wave-function- or density-function-based ab initio methods. To mitigate the computational cost, efficient optimization algorithms are needed. Herein, we present two new first-order optimization algorithms: the adaptively accelerated relaxation engine (AARE), an enhanced molecular dynamics (MD) scheme, and the accelerated conjugate-gradient (Acc-CG) method, an improved version of the traditional conjugate gradient (CG) algorithm. We show the efficacy of these algorithms for unconstrained optimization on 2-dimensional and 4-dimensional test functions. Additionally, we also show the efficacy of these algorithms for optimizing an elastic band of images to the minimum energy path on 2-dimensional analytical potentials, heptamer island transitions, the HCN/CNH isomerization reaction, and the keto–enol tautomerization reaction.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 10","pages":" 2285-2299"},"PeriodicalIF":3.1,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121337","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

Adaptive boundary constraint in Bayesian optimization: a general strategy to prevent futile experiments in complex reaction optimization† 贝叶斯优化中的自适应边界约束：复杂反应优化中防止无效实验的一般策略

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-06-03 DOI: 10.1039/D5RE00161G

Aravind Senthil Vel, Julian Spils, Daniel Cortés-Borda and François-Xavier Felpin

{"title":"Adaptive boundary constraint in Bayesian optimization: a general strategy to prevent futile experiments in complex reaction optimization†","authors":"Aravind Senthil Vel, Julian Spils, Daniel Cortés-Borda and François-Xavier Felpin","doi":"10.1039/D5RE00161G","DOIUrl":"https://doi.org/10.1039/D5RE00161G","url":null,"abstract":"Efficiently identifying optimal reaction conditions with minimal experimental effort is a fundamental challenge in chemical research, given the high cost and time involved in performing experiments. Recently, Bayesian Optimization (BO) has gained popularity for this purpose. However, we identify that for some common objective functions (e.g., throughput), some experimental conditions suggested by the algorithm are futile to perform. These experiments can be identified by determining whether the given experimental conditions can improve the existing best objective, even when assuming a 100% yield. We propose a strategy that incorporates knowledge of the objective function into BO, termed Adaptive Boundary Constraint Bayesian optimization (ABC-BO). The proposed algorithm was tested in three in silico experiments using two different optimization solvers with various acquisition functions. ABC-BO effectively avoided futile experiments, increasing the likelihood of finding the best objective value. The effectiveness of ABC-BO was further demonstrated in an experimental case study of real-world complex reaction optimization involving multiple categorical, continuous, and discrete numeric variables. In the optimization performed using standard BO, 50% of the experiments were futile. In contrast, ABC-BO avoided futile experiments and identified a superior objective value compared to BO in a relatively smaller number of experiments. We show that the number of promising experimental conditions in the overall search space reduces as the optimization process progresses. Identifying and focusing on these conditions is more beneficial for optimizing the complex reaction space, especially when working with a limited experimental budget.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2137-2147"},"PeriodicalIF":3.1,"publicationDate":"2025-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868535","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

PVC/PAN-immobilized H2TiO3 adsorbent: a tailored titanium-based lithium-ion sieve for high-performance lithium recovery† 聚氯乙烯/ pan固定化H2TiO3吸附剂：用于高性能锂回收的定制钛基锂离子筛

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-06-02 DOI: 10.1039/D5RE00064E

Yaşar Kemal Recepoğlu, Onur İpek and Aslı Yüksel

{"title":"PVC/PAN-immobilized H2TiO3 adsorbent: a tailored titanium-based lithium-ion sieve for high-performance lithium recovery†","authors":"Yaşar Kemal Recepoğlu, Onur İpek and Aslı Yüksel","doi":"10.1039/D5RE00064E","DOIUrl":"https://doi.org/10.1039/D5RE00064E","url":null,"abstract":"The increasing demand for lithium, driven by the rapid development of electric vehicles and energy storage systems, has created a pressing need for efficient and sustainable lithium recovery technologies. Conventional methods often face challenges related to selectivity, environmental impact, and scalability, necessitating the development of alternative materials. In this study, a polyvinyl chloride/polyacrylonitrile (PVC/PAN)-immobilized titanium-based lithium-ion sieve (HTO) was synthesized for lithium recovery from aqueous media, including geothermal brine. The objective was to obtain a selective, reusable, and mechanically stable adsorbent suitable for industrial-scale applications. The synthesized PVC/PAN-HTO composite was characterized by FT-IR, BET, XRD, and SEM techniques. Batch adsorption studies showed that the optimum lithium recovery occurred at pH 12, with efficiencies of 98.7% in model lithium solutions and 91.6% in geothermal water using a 4 g L−1 adsorbent dosage. Adsorption kinetics followed a pseudo-second-order model, and the Langmuir isotherm provided the best fit, indicating monolayer adsorption with a maximum capacity of 5.79 mg g−1. Thermodynamic analysis confirmed that the adsorption process is spontaneous and exothermic. Reusability tests demonstrated stable performance over three adsorption–desorption cycles, confirming the potential of PVC/PAN-HTO for practical lithium extraction applications.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2091-2101"},"PeriodicalIF":3.1,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868531","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

Web-based graphical user interface for visualizing and analyzing chemical reaction networks 用于可视化和分析化学反应网络的基于web的图形用户界面

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-05-29 DOI: 10.1039/D5RE00170F

Akihiro Honda, Mikael Kuwahara, Yoshiki Hasukawa, Keisuke Takahashi and Lauren Takahashi

引用次数: 0

Recyclable biopolymer encapsulated orange peel biochar embedded iron–organic framework composite for selective uptake of methylene blue† 可回收的生物聚合物封装的橙皮生物炭嵌入铁有机框架复合材料选择性吸收亚甲基蓝†

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-05-29 DOI: 10.1039/D5RE00116A

Vellaiyapillai Sathiyajothi, Natrayasamy Viswanathan, Manickam Selvaraj and Mohammed A. Assiri

{"title":"Recyclable biopolymer encapsulated orange peel biochar embedded iron–organic framework composite for selective uptake of methylene blue†","authors":"Vellaiyapillai Sathiyajothi, Natrayasamy Viswanathan, Manickam Selvaraj and Mohammed A. Assiri","doi":"10.1039/D5RE00116A","DOIUrl":"https://doi.org/10.1039/D5RE00116A","url":null,"abstract":"This study focuses on the novel fabrication of a composite of orange peel biochar (OPB) and Fe-metal organic frameworks (FOFs) embedded with chitosan/pectin biopolymer (OPBCPFOF) for effective methylene blue (MB) removal. The prepared OPBCPFOF composite was characterized using EDAX, FTIR, XRD and SEM techniques. The effect of several variables, including solution pH, initial MB concentration, shaking period, adsorbent dosage, co-existing ions and temperature, was investigated in batch experiments to determine the maximum adsorption capacity. The isotherm experimental data revealed that the Langmuir model was the ideal model for adsorption studies. The results of kinetic studies confirmed that the adsorption process followed the intra-particle diffusion and pseudo-second-order models. Adsorption was determined to be endothermic and feasible based on the results of thermodynamic studies. The superior MB adsorption on the OPBCPFOF composite was primarily driven by strong hydrogen bonding, electrostatic interaction and π–π interaction. The reusable properties of the OPBCPFOF composite were tested up to six cycles. The results present the OPBCPFOF composite as an appropriate adsorbent for the MB removal process.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2004-2017"},"PeriodicalIF":3.1,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868525","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

Intensification of heterogeneous photocatalytic reactions using wireless light emitters: the case study of nitrobenzene reduction† 无线光源强化非均相光催化反应：硝基苯还原的案例研究

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-05-27 DOI: 10.1039/D5RE00120J

Hong T. Duong, Bruno Ortner, Alexander Sutor, Bastien O. Burek and Jonathan Z. Bloh

引用次数: 0

Features of the mechanochemical synthesis of methylmethoxysilanes from silicon and dimethyl carbonate in the presence of promoters† 在促进剂†存在下，硅和碳酸二甲酯机械化学合成甲基甲氧基硅烷的特点

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-05-26 DOI: 10.1039/D5RE00165J

I. N. Krizhanovskiy, M. N. Temnikov, A. K. Ratnikov, I. V. Frank, M. V. Shishkanov, A. A. Anisimov, A. V. Naumkin and A. M. Muzafarov

{"title":"Features of the mechanochemical synthesis of methylmethoxysilanes from silicon and dimethyl carbonate in the presence of promoters†","authors":"I. N. Krizhanovskiy, M. N. Temnikov, A. K. Ratnikov, I. V. Frank, M. V. Shishkanov, A. A. Anisimov, A. V. Naumkin and A. M. Muzafarov","doi":"10.1039/D5RE00165J","DOIUrl":"https://doi.org/10.1039/D5RE00165J","url":null,"abstract":"This work presents the results of a study on the CuCl-catalyzed reaction of silicon with dimethyl carbonate (DMC) in a high-pressure mechanochemical reactor (HPMR) at 250 °C. The reaction was carried out in the presence of both single promoters (Al, Zn, Sn) and their various combinations. The best selectivity toward dimethyldimethoxysilane was obtained using Sn (70%) at a silicon conversion of 30%. The best performance for silicon conversion (73%) was achieved with the combined use of Zn and Sn. The selectivity toward dimethyldimethoxysilane in this case was 38%. The influence of the type and number of promoters, as well as the material of the grinding bodies (GBs) on the selectivity and conversion of silicon in its reaction with DMC were investigated. The liquid reaction products were characterized by GC, GC-MS, 1H, 13C, 29Si NMR spectroscopy. Spent contact masses after syntheses were investigated by PXRD, SEM-EDX and XPS.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2102-2113"},"PeriodicalIF":3.1,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868532","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

Uncertainty quantification analysis of electrochemical reduction of CO2† 电化学还原CO2†的不确定度定量分析

IF 3.1 3区化学

Reaction Chemistry & Engineering Pub Date : 2025-05-22 DOI: 10.1039/D4RE00610K

R. K. Hariharan and Himanshu Goyal

{"title":"Uncertainty quantification analysis of electrochemical reduction of CO2†","authors":"R. K. Hariharan and Himanshu Goyal","doi":"10.1039/D4RE00610K","DOIUrl":"https://doi.org/10.1039/D4RE00610K","url":null,"abstract":"Electrochemical reduction of CO2 is a promising technique for converting CO2 to value-added products. However, a lack of quantitative understanding of how design and operating conditions impact a CO2 electrolyzer's performance is a hurdle in its optimization and scale-up. In this context, mathematical modeling and simulations can play a significant role. However, the uncertainty in the model parameters poses a significant challenge. This uncertainty propagates to the model predictions, making the model validation difficult and reducing its utility. Uncertainty quantification (UQ) is imperative in investigating the impact of various uncertainties in the model parameters on the model predictions. In this work, we develop a UQ framework for electrochemical reduction of CO2. To this end, a one-dimensional mathematical model is developed, and the model parameters' uncertainties are quantified and propagated through the model. The model predictions of partial current densities containing uncertainty are compared with experimental data. We show that the uncertainty in the kinetic parameters is essential to consider in the UQ analysis. This uncertainty arises from human bias, polarization technique, and the catalyst preparation method. Moreover, the uncertainty in the kinetic parameters can explain the deviations between the model predictions and experimental measurements.","PeriodicalId":101,"journal":{"name":"Reaction Chemistry & Engineering","volume":" 9","pages":" 2018-2029"},"PeriodicalIF":3.1,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868526","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