Case Studies in Chemical and Environmental Engineering最新文献

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Chlorine transport and decay analysis in water distribution systems using hydraulic simulation and physics- and chemistry-informed graph neural networks 利用水力模拟和物理化学信息图神经网络分析配水系统中的氯输运和衰变
Case Studies in Chemical and Environmental Engineering Pub Date : 2026-06-01 Epub Date: 2025-12-26 DOI: 10.1016/j.cscee.2025.101321
Mostafa Khodakarami, Víctor R. Vásquez
{"title":"Chlorine transport and decay analysis in water distribution systems using hydraulic simulation and physics- and chemistry-informed graph neural networks","authors":"Mostafa Khodakarami,&nbsp;Víctor R. Vásquez","doi":"10.1016/j.cscee.2025.101321","DOIUrl":"10.1016/j.cscee.2025.101321","url":null,"abstract":"<div><div>Maintaining compliant chlorine residuals across water distribution networks is challenging because concentrations evolve under time-varying hydraulics, advective transport, and bulk and wall decay kinetics, while field monitoring is sparse. Physics-based simulators such as EPANET can represent these processes but require careful calibration and can be difficult to use for rapid, network-wide decision support, while purely data-driven models may violate basic transport and reaction constraints and often need dense measurements. This study develops a physics- and chemistry-informed graph neural network (GNN) that learns network-wide chlorine dynamics from hydraulic simulations while embedding domain features that represent connectivity, flow behavior, water age, and decay parameters. Two GNN architectures—a Graph Convolutional Network (GCN) and a Gated Graph Neural Network (GGNN)—are trained on features including pressure, demand, chlorine concentration, flow velocity, headloss, and decay coefficient that capture the system's hydraulic and chemical behavior. The approach is demonstrated on a subsection of Ward 4 in Reno, Nevada using a 240-h EPANET extended-period simulation dataset. Compared with a graph convolutional network baseline, the proposed GGNN improves predictive accuracy, reducing the mean absolute error from about 0.38 to 0.22 mg/L and the root mean square error from about 0.57 to 0.35 mg/L, while increasing coefficient of determination (R<sup>2</sup>) from about 0.93 to about 0.97. At a representative snapshot, results show that the GGNN significantly outperforms the GCN, achieving lower error and higher R<sup>2</sup> (&gt;0.99), due to its iterative message-passing mechanism that captures long-range dependencies. Both models generalize well across hydraulic conditions, enabling accurate virtual sensing for real-time chlorine monitoring in sparsely instrumented networks.</div></div>","PeriodicalId":34388,"journal":{"name":"Case Studies in Chemical and Environmental Engineering","volume":"13 ","pages":"Article 101321"},"PeriodicalIF":0.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145924994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis of MIL-100(Fe) derived α-Fe2O3 for fabrication of α-Fe2O3/ZIF-8 as photocatalyst of malachite green degradation MIL-100(Fe)衍生α-Fe2O3的合成制备α-Fe2O3/ZIF-8作为孔雀石绿降解光催化剂
Case Studies in Chemical and Environmental Engineering Pub Date : 2026-06-01 Epub Date: 2025-12-23 DOI: 10.1016/j.cscee.2025.101320
Karelius Karelius , Ratna Ediati , Eko Santoso , Uripto Trisno Santoso , Nuhaa Faaizatunnisa , Rifdah Adya Salsabila , Marvin Horale Pasaribu , Retno Agnestisia
{"title":"Synthesis of MIL-100(Fe) derived α-Fe2O3 for fabrication of α-Fe2O3/ZIF-8 as photocatalyst of malachite green degradation","authors":"Karelius Karelius ,&nbsp;Ratna Ediati ,&nbsp;Eko Santoso ,&nbsp;Uripto Trisno Santoso ,&nbsp;Nuhaa Faaizatunnisa ,&nbsp;Rifdah Adya Salsabila ,&nbsp;Marvin Horale Pasaribu ,&nbsp;Retno Agnestisia","doi":"10.1016/j.cscee.2025.101320","DOIUrl":"10.1016/j.cscee.2025.101320","url":null,"abstract":"<div><div>Development of highly efficient photocatalysts for the degradation of persistent and recalcitrant malachite green (MG) dye remains a significant challenge. In this study, mesoporous α-Fe<sub>2</sub>O<sub>3</sub> was synthesized by calcining MIL-100(Fe) and subsequently encapsulated within ZIF-8 to form α-Fe<sub>2</sub>O<sub>3</sub>/ZIF-8 (FZF) composites. The resulting heterostructures exhibited a high surface area (566 m<sup>2</sup>/g), a narrow band gap (∼2.0 eV), improved charge separation, and strong adsorption capacity. Among the samples, FZF-25 achieved 99.35 % removal of 150 ppm MG within 80 min under UV irradiation and maintained excellent stability over four cycles. These findings highlight a promising MOF-derived α-Fe<sub>2</sub>O<sub>3</sub>/ZIF-8 approach that enables synergistic adsorption–photocatalysis process.</div></div>","PeriodicalId":34388,"journal":{"name":"Case Studies in Chemical and Environmental Engineering","volume":"13 ","pages":"Article 101320"},"PeriodicalIF":0.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925671","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Groundwater hydrochemistry and identification of nitrate pollution sources in the Ouémé Delta (Southern-Benin) using dual isotopes (15N–NO3 and 18O–NO3) and a Bayesian isotope mixing model 基于双同位素(15N-NO3和18O-NO3)和贝叶斯同位素混合模型的南贝宁乌姆萨梅斯三角洲地下水水化学及硝酸盐污染源识别
Case Studies in Chemical and Environmental Engineering Pub Date : 2026-06-01 Epub Date: 2025-11-28 DOI: 10.1016/j.cscee.2025.101303
Aoulatou Alassane Zakari , Kodjo Apelete Raoul Kpegli , Dadja-Toyou Masamaéya Gnazou , Abdoukarim Alassane , Bio Guidah Chabi , Fabrice Messan Amene Lawson , Nicaise Yalo , Daouda Mama , Moussa Boukari
{"title":"Groundwater hydrochemistry and identification of nitrate pollution sources in the Ouémé Delta (Southern-Benin) using dual isotopes (15N–NO3 and 18O–NO3) and a Bayesian isotope mixing model","authors":"Aoulatou Alassane Zakari ,&nbsp;Kodjo Apelete Raoul Kpegli ,&nbsp;Dadja-Toyou Masamaéya Gnazou ,&nbsp;Abdoukarim Alassane ,&nbsp;Bio Guidah Chabi ,&nbsp;Fabrice Messan Amene Lawson ,&nbsp;Nicaise Yalo ,&nbsp;Daouda Mama ,&nbsp;Moussa Boukari","doi":"10.1016/j.cscee.2025.101303","DOIUrl":"10.1016/j.cscee.2025.101303","url":null,"abstract":"<div><div>The watershed of the Delta of Ouémé is part of the southern coastal sedimentary basin of Benin. Economic development in this region is essentially based on farming, fishing, and livestock breeding, which are activities that may lead to environmental pollution, including both surface and groundwater pollution. The major aim of the study is to examine the quality of groundwater and to find out the likely sources of pollution in this watershed, using an isotope mixing model (MixSIAR). The methodology applied calls on classical hydrochemical approaches, Self-Organizing Map (SOM), and stable nitrate isotopes (<sup>15</sup>N;<sup>18</sup>O) (allowing more accurate discrimination of contamination sources compared to hydrochemical methods). Results demonstrated that the origins of nitrate in groundwater are mainly from manure and sewage and soil nitrogen nitrification. The Bayesian model estimated the contribution of each source and the results have shown that manure and sewage represent the dominant contributors to groundwater nitrate (75.2 % and 87.3 % in the Mio-Pliocene and the Quaternary aquifers, respectively). Then, groundwater pollution during both the dry and rainy periods was mainly due to anthropogenic activities. These results highlight some major implications: (i) groundwater pollution is mainly of anthropogenic origin, calling for better control of agricultural and domestic practices; (ii) the isotopic approach coupled with advanced statistical methods is an effective tool for distinguishing and quantififing pollution sources; and (iii) the study provides a scientific basis for strengthening aquifer protection policies, limiting nitrate-related health risks and promoting sustainable management of water resources.</div></div>","PeriodicalId":34388,"journal":{"name":"Case Studies in Chemical and Environmental Engineering","volume":"13 ","pages":"Article 101303"},"PeriodicalIF":0.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145617556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Continuous gasification-pyrolysis of fresh palm fruit bunches for biochar production and carbon sequestration 新鲜棕榈果束的连续气化热解生产生物炭和固碳
Case Studies in Chemical and Environmental Engineering Pub Date : 2026-06-01 Epub Date: 2025-12-09 DOI: 10.1016/j.cscee.2025.101309
Nathawat Unsomsri , Pachara Koedthong , Sittinun Tawkaew , Songkran Wiriyasart , Sommas Kaewluan
{"title":"Continuous gasification-pyrolysis of fresh palm fruit bunches for biochar production and carbon sequestration","authors":"Nathawat Unsomsri ,&nbsp;Pachara Koedthong ,&nbsp;Sittinun Tawkaew ,&nbsp;Songkran Wiriyasart ,&nbsp;Sommas Kaewluan","doi":"10.1016/j.cscee.2025.101309","DOIUrl":"10.1016/j.cscee.2025.101309","url":null,"abstract":"<div><div>The growing need for sustainable alternatives to fossil-derived heating motivates the development of biomass-based thermal systems for waste valorization. This study designed and operated a continuous pyrolysis system integrated with an updraft gasifier-syngas burner, using wood pellets as a renewable heat source to convert fresh palm fruit bunches (FFB) into valuable bio-products. The system replaced LPG heating, enabled direct utilization of undried FFB, and enhanced operational scalability. Stable operation was achieved at 1078 °C with low CO (280 mg Nm<sup>−3</sup>) and particulate emissions (56 mg Nm<sup>−3</sup>). Pyrolysis at 500 °C yielded biochar (9.5 wt%, HHV 28.1 MJ kg<sup>−1</sup>, with 23 % carbon retention equivalent to 44.7 tCO<sub>2</sub>eq yr<sup>−1</sup>), pyrolysis oil (21.9 wt%), wood vinegar (40.0 wt%), and gases (28.6 wt%). Techno-economic analysis indicated a net profit of 4.08 EUR h<sup>−1</sup> and a short payback period of 1.5–1.9 years. These findings demonstrate that the integrated biomass gasification-pyrolysis system offers a technically feasible and economically attractive solution for low-carbon conversion of palm residues into energy and carbon-rich materials.</div></div>","PeriodicalId":34388,"journal":{"name":"Case Studies in Chemical and Environmental Engineering","volume":"13 ","pages":"Article 101309"},"PeriodicalIF":0.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Plastic waste-derived fuel in diesel engine for 4 kW power generation supporting smart grid stabilization 用于支持智能电网稳定的4千瓦发电的柴油发动机中的塑料废物衍生燃料
Case Studies in Chemical and Environmental Engineering Pub Date : 2026-06-01 Epub Date: 2026-02-19 DOI: 10.1016/j.cscee.2026.101350
Paitoon Laodee , Preecha Sriprapakhan , Sakda Somkun , Nuwong Chollacoop , Pisit Maneechot
{"title":"Plastic waste-derived fuel in diesel engine for 4 kW power generation supporting smart grid stabilization","authors":"Paitoon Laodee ,&nbsp;Preecha Sriprapakhan ,&nbsp;Sakda Somkun ,&nbsp;Nuwong Chollacoop ,&nbsp;Pisit Maneechot","doi":"10.1016/j.cscee.2026.101350","DOIUrl":"10.1016/j.cscee.2026.101350","url":null,"abstract":"<div><div>This research demonstrates the conversion of plastic waste, specifically LDPE and PE, into fuel oil using a pyrolysis process. The fuel produced was tested in a diesel engine connected to a 4-kW generator for smart grid power supply. Using a fixed-bed pyrolysis reactor, the process reduced the required operating temperature by 250–300 °C and achieved a plastic-to-oil conversion yield of 66.67%–75.52%. The produced pyrolysis oil showed physical properties close to standard diesel, with a density of 0.74941 g/cm<sup>3</sup> and viscosity of 1.007 mm<sup>2</sup>/s, following ASTM standards. Its chemical composition included 80.98% carbon, 12.88% hydrogen, 0.21% nitrogen, and 5.93% oxygen, with a heating value of 36.46 kJ/kg. Economically, pyrolysis oil costs 20 baht/liter (0.57 USD), which is significantly cheaper than commercial diesel at 32.94 baht/liter (0.94 USD). While diesel oil showed higher engine efficiency (60.64%) compared to pyrolysis oil (49.41%), the study suggests that pyrolysis offers a promising solution for plastic waste management by producing a cost-effective, diesel-like alternative fuel suitable for energy applications.</div></div>","PeriodicalId":34388,"journal":{"name":"Case Studies in Chemical and Environmental Engineering","volume":"13 ","pages":"Article 101350"},"PeriodicalIF":0.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147384600","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of plume rise parameterization on odor impact assessment: A case study of open biofilters 烟羽上升参数化对气味影响评价的影响:以开放式生物过滤器为例
Case Studies in Chemical and Environmental Engineering Pub Date : 2026-06-01 Epub Date: 2026-02-23 DOI: 10.1016/j.cscee.2026.101352
Francesca Tagliaferri , Laura Gianola , Laize Nalli de Freitas , Ademir Prata , Marzio Invernizzi
{"title":"Influence of plume rise parameterization on odor impact assessment: A case study of open biofilters","authors":"Francesca Tagliaferri ,&nbsp;Laura Gianola ,&nbsp;Laize Nalli de Freitas ,&nbsp;Ademir Prata ,&nbsp;Marzio Invernizzi","doi":"10.1016/j.cscee.2026.101352","DOIUrl":"10.1016/j.cscee.2026.101352","url":null,"abstract":"<div><div>Advances in odor impact assessment increasingly rely on accurate atmospheric dispersion modelling. In this context, odor emissions from open biofilters are commonly modelled as non-buoyant area sources, implicitly neglecting plume rise effects. However, the biological activity within biofilters generates heat, producing emissions warmer than ambient air and potentially inducing buoyancy-driven plume rise. This study investigates the influence of plume rise parameterization on odor dispersion modelling from open biofilters using the CALPUFF model. A series of simulations is performed considering different source configurations (point, area, and buoyant area), and plume rise algorithms (Briggs and numerical). Results show that neglecting plume rise, as typically done in the literature, leads to substantial overestimations of odor concentrations compared to the other investigated scenarios. Including buoyancy effects produces outcomes that appear more physically consistent and representative of real emission behaviour, with comparable results between point and buoyant area sources. Within the spectrum of available algorithms, the semi-empirical formulation is inherently limited by simplifying assumptions, while numerical approaches exhibit enhanced physical robustness as they are subject to fewer constraints. Overall, the findings emphasize the importance of accounting for buoyancy in modelling open biofilters and suggest that common simplifications may lead to overly conservative outcomes.</div></div>","PeriodicalId":34388,"journal":{"name":"Case Studies in Chemical and Environmental Engineering","volume":"13 ","pages":"Article 101352"},"PeriodicalIF":0.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147384822","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phytoremediation of septic tank effluent using green roof systems planted with Vernonia elliptica and Campsis radicans 植物修复化粪池污水利用绿色屋顶系统种植的水龙花和坎普斯根
Case Studies in Chemical and Environmental Engineering Pub Date : 2026-06-01 Epub Date: 2026-01-12 DOI: 10.1016/j.cscee.2026.101329
Cong-Sac Tran , Thi-Yen-Phuong Nguyen , Mai-Nhu Hoang , Thi-Kim-Quyen Vo , Phuoc-Dan Nguyen , Veeriah Jegatheesan , Van-Tung Tra , Xuan-Thanh Bui
{"title":"Phytoremediation of septic tank effluent using green roof systems planted with Vernonia elliptica and Campsis radicans","authors":"Cong-Sac Tran ,&nbsp;Thi-Yen-Phuong Nguyen ,&nbsp;Mai-Nhu Hoang ,&nbsp;Thi-Kim-Quyen Vo ,&nbsp;Phuoc-Dan Nguyen ,&nbsp;Veeriah Jegatheesan ,&nbsp;Van-Tung Tra ,&nbsp;Xuan-Thanh Bui","doi":"10.1016/j.cscee.2026.101329","DOIUrl":"10.1016/j.cscee.2026.101329","url":null,"abstract":"<div><div>Rapid urbanization has led to a reduction in green spaces and an increase in the discharge of untreated wastewater, posing significant environmental challenges. Green roof systems offer a sustainable solution by integrating vegetation into urban infrastructure to deliver ecological and wastewater treatment benefits. This study evaluated the performance of two ornamental climbers, <em>Vernonia elliptica</em> and <em>Campsis radicans</em>, in treating septic tank effluent under two hydraulic loading rates (16 and 50 L/m<sup>2</sup>.d) in green roof systems. Both plant species demonstrated good adaptability and growth under effluent exposure. At a high hydraulic loading rate (50 L/m<sup>2</sup>.d), green roofs planted with <em>Campsis radicans</em> achieved removal rates of 13.96 ± 2.14 gCOD/m<sup>2</sup>.d for organic matter, 0.96 ± 0.24 gN/m<sup>2</sup>.d for total nitrogen, and 0.02 ± 0.01 gP/m<sup>2</sup>.d for total phosphorus. These values were nearly four times higher than those at the lower hydraulic loading rate (16 L/m<sup>2</sup>.d). <em>Vernonia elliptica</em> showed slightly better pollutant removal efficiency compared to <em>Campsis radicans</em> and also provided a larger green coverage area (6 m<sup>2</sup>), enhancing the aesthetic and ecological value of the green roof. These findings highlight the dual functionality of green roofs as a decentralized wastewater treatment system and a contributor to urban greening.</div></div>","PeriodicalId":34388,"journal":{"name":"Case Studies in Chemical and Environmental Engineering","volume":"13 ","pages":"Article 101329"},"PeriodicalIF":0.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145977078","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
High-performance magnetic COFs for synergistic adsorption–photocatalysis of thiamethoxam and acetamiprid in water 高性能磁性COFs在水中协同吸附-光催化噻虫嗪和啶虫脒
Case Studies in Chemical and Environmental Engineering Pub Date : 2026-06-01 Epub Date: 2026-01-08 DOI: 10.1016/j.cscee.2026.101325
Shaikha S. AlNeyadi, Hamad K. Alblooshi, Muneb R. Mukhtar
{"title":"High-performance magnetic COFs for synergistic adsorption–photocatalysis of thiamethoxam and acetamiprid in water","authors":"Shaikha S. AlNeyadi,&nbsp;Hamad K. Alblooshi,&nbsp;Muneb R. Mukhtar","doi":"10.1016/j.cscee.2026.101325","DOIUrl":"10.1016/j.cscee.2026.101325","url":null,"abstract":"<div><div>The persistence of neonicotinoid insecticides such as thiamethoxam (THM) and acetamiprid (ACP) in aquatic systems poses significant ecological and health risks, necessitating effective remediation strategies. In this work, we report the synthesis of hydrophilic magnetic covalent organic frameworks (COFs) functionalized with Fe<sub>3</sub>O<sub>4</sub> nanoparticles as integrated adsorbent–photocatalyst systems for simultaneous capture and degradation of THM and ACP. The COFs, engineered with nitrogen-rich, π-conjugated backbones, combine strong π–π stacking, hydrogen bonding, and hydrophobic interactions with high surface area, crystallinity, and magnetic recoverability (confirmed by FT-IR, XRD, BET, and VSM analyses). Fe<sub>3</sub>O<sub>4</sub>@HMN-COF delivered exceptional adsorption performance, achieving maximum capacities of 520 mg g<sup>−1</sup> (THM) and 450 mg g<sup>−1</sup> (ACP), fitting a pseudo-second-order kinetic model and Langmuir monolayer adsorption, with thermodynamic analysis indicating a spontaneous and endothermic process. Under optimized UV conditions (1:1 Fe<sub>3</sub>O<sub>4</sub>:COF ratio, 0.01 g catalyst, pH 11.0, 30 °C), Fe<sub>3</sub>O<sub>4</sub>@HMN-COF achieved 96.2 % degradation of THM and 95 % of ACP within 5 h, with complete mineralization confirmed by GC–MS and rate constants up to 0.198 h<sup>−1</sup>—substantially outperforming conventional adsorbents and photocatalysts. The material retained &gt;85 % of its performance over five regeneration cycles and maintained high activity in complex real matrices (honey, fruit extracts), underscoring its structural robustness and selectivity. These results position hydrophilic magnetic COFs as scalable, reusable, and high-efficiency platforms for the sustainable removal of neonicotinoid pesticides from contaminated water.</div></div>","PeriodicalId":34388,"journal":{"name":"Case Studies in Chemical and Environmental Engineering","volume":"13 ","pages":"Article 101325"},"PeriodicalIF":0.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022383","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Data-driven investigation of the solvent effect in Diels-Alder reaction Diels-Alder反应溶剂效应的数据驱动研究
Case Studies in Chemical and Environmental Engineering Pub Date : 2026-06-01 Epub Date: 2025-12-17 DOI: 10.1016/j.cscee.2025.101314
Benny Wahyudianto , Takashi Saito , Haruki Nagae , Yoshihiro Takebayashi , Sho Kataoka
{"title":"Data-driven investigation of the solvent effect in Diels-Alder reaction","authors":"Benny Wahyudianto ,&nbsp;Takashi Saito ,&nbsp;Haruki Nagae ,&nbsp;Yoshihiro Takebayashi ,&nbsp;Sho Kataoka","doi":"10.1016/j.cscee.2025.101314","DOIUrl":"10.1016/j.cscee.2025.101314","url":null,"abstract":"<div><div>The Diels-Alder (DA) reaction on 25 solvents was evaluated using <em>in situ</em> UV–Visible spectrophotometer. The solvent effect was investigated by using machine learning based on experimental data to identify key factors in the reaction. The data analysis unveiled Catalán acidity, basicity, and dipolarity as three important solvent parameters. These parameters accounted for the exceptional behavior of fluorinated solvents, such as 1,1,1,3,3,3-hexafluoroisopropanol, which exhibited a significantly higher rate constant (<em>k</em><sub>2</sub> = 3.821 M<sup>−1</sup> s<sup>−1</sup>) compared to other organic solvents. Furthermore, we also compare our results with preliminary density functional theory calculations to better understand the solvent effect, especially fluorinated solvent.</div></div>","PeriodicalId":34388,"journal":{"name":"Case Studies in Chemical and Environmental Engineering","volume":"13 ","pages":"Article 101314"},"PeriodicalIF":0.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145790614","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Case study on steam-assisted solvent-free microwave extraction of black pepper essential oil: Comparative performance, kinetics, and process intensification against microwave hydrodistillation 蒸汽辅助无溶剂微波萃取黑胡椒精油的案例研究:与微波加氢蒸馏的性能、动力学和工艺强化比较
Case Studies in Chemical and Environmental Engineering Pub Date : 2026-06-01 Epub Date: 2026-02-26 DOI: 10.1016/j.cscee.2026.101355
Yeni Variyana , Fadian Farisan Silmi , Renova Panjaitan , Ainiya Nanda Aurunnisa , Mahfud Mahfud
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