Photocatalytic degradation is a sustainable method for environmental pollution treatment, but recycling powdered photocatalysts remains a challenge.
Method
In this work, we decorated Cu2O onto the porous carbonized wood (Cu2O/CW) which was used as a photocatalyst for the efficient photocatalytic degradation of Methyl orange. The designed Cu2O/CW effectively overcomes the recycling challenges of powdered photocatalysts, exhibiting self-floating properties that enhance its light and oxygen exposure, thereby improving photocatalytic efficiency. After four cycles, the photocatalytic degradation efficiency of Cu2O/CW decreased by only 3 %, while that of Cu2O declined by 24 %.
Significant findings
The mechanism of photogenerated electron transfer facilitated by carbonized wood in Cu2O/CW was revealed by free radical quenching experiments and transient photocurrent response. This study offers insights into addressing photocatalyst particle aggregation and deactivation, as well as the high-value utilization of woody raw materials.
{"title":"Octahedral Cu2O immobilized on carbonized wood as a self-supporting photocatalyst for boosting methyl orange degradation","authors":"Qingtong Zhang , Xiaoxuan Zhang , Yuanyuan Yu , Chen Chen , Hewei Hou , Jierui Wei , Shuangfei Wang , Douyong Min","doi":"10.1016/j.jtice.2025.106069","DOIUrl":"10.1016/j.jtice.2025.106069","url":null,"abstract":"<div><h3>Background</h3><div>Photocatalytic degradation is a sustainable method for environmental pollution treatment, but recycling powdered photocatalysts remains a challenge.</div></div><div><h3>Method</h3><div>In this work, we decorated Cu<sub>2</sub>O onto the porous carbonized wood (Cu<sub>2</sub>O/CW) which was used as a photocatalyst for the efficient photocatalytic degradation of Methyl orange. The designed Cu<sub>2</sub>O/CW effectively overcomes the recycling challenges of powdered photocatalysts, exhibiting self-floating properties that enhance its light and oxygen exposure, thereby improving photocatalytic efficiency. After four cycles, the photocatalytic degradation efficiency of Cu<sub>2</sub>O/CW decreased by only 3 %, while that of Cu<sub>2</sub>O declined by 24 %.</div></div><div><h3>Significant findings</h3><div>The mechanism of photogenerated electron transfer facilitated by carbonized wood in Cu<sub>2</sub>O/CW was revealed by free radical quenching experiments and transient photocurrent response. This study offers insights into addressing photocatalyst particle aggregation and deactivation, as well as the high-value utilization of woody raw materials.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"171 ","pages":"Article 106069"},"PeriodicalIF":5.5,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143512078","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-28DOI: 10.1016/j.jtice.2025.106043
Tien-Fu Yang , Yu-Kai Chen , Cong-You Lin , Wei-Mon Yan , Saman Rashidi
Background
Energy storage is a critical area in today's world, despite the shift towards renewable energy sources. The instability and intermittency of energy remain highly challenging. Vanadium redox flow batteries (VRBs), with their flexible design, fast response time, and long cycle life, offer an efficient energy storage solution. Over the past few years, they have been widely applied and developed in large-scale energy storage systems. VRBs offer higher safety compared to lithium batteries. However, previous studies on these batteries have primarily focused on the influence of material usage on battery performance, with the design of flow field structures also being a key factor.
Methods
In this study, models of VRBs with interdigitated, parallel, and serpentine (1, 2, 4 channels) flow channels were established. The study analyzes the effects of different flow channels, electrolyte flow rates, and applied current densities on the battery performance. Additionally, it explores the performance of batteries with different geometric configuration parameters of the flow channels and rib width ratios.
Significant Findings
The results indicate that the performance of batteries with a serpentine channel (single-channel) surpasses those with serpentine two-channels, serpentine four-channels, interdigitated, and parallel flow channel designs. It was found that the geometry ratio of Wc:Wr = 1:2 for flow channels and rib widths is the optimal structural combination among the three geometric configurations. Additionally, it is observed that at low electrolyte flow rates, the flow rate has a significant impact on the performance of these batteries. This phenomenon is caused by the ion diffusion rate inside the electrode being unable to meet the electrochemical reaction rate.
{"title":"Effects of flow field designs on performance characteristics of vanadium redox flow battery","authors":"Tien-Fu Yang , Yu-Kai Chen , Cong-You Lin , Wei-Mon Yan , Saman Rashidi","doi":"10.1016/j.jtice.2025.106043","DOIUrl":"10.1016/j.jtice.2025.106043","url":null,"abstract":"<div><h3>Background</h3><div>Energy storage is a critical area in today's world, despite the shift towards renewable energy sources. The instability and intermittency of energy remain highly challenging. Vanadium redox flow batteries (VRBs), with their flexible design, fast response time, and long cycle life, offer an efficient energy storage solution. Over the past few years, they have been widely applied and developed in large-scale energy storage systems. VRBs offer higher safety compared to lithium batteries. However, previous studies on these batteries have primarily focused on the influence of material usage on battery performance, with the design of flow field structures also being a key factor.</div></div><div><h3>Methods</h3><div>In this study, models of VRBs with interdigitated, parallel, and serpentine (1, 2, 4 channels) flow channels were established. The study analyzes the effects of different flow channels, electrolyte flow rates, and applied current densities on the battery performance. Additionally, it explores the performance of batteries with different geometric configuration parameters of the flow channels and rib width ratios.</div></div><div><h3>Significant Findings</h3><div>The results indicate that the performance of batteries with a serpentine channel (single-channel) surpasses those with serpentine two-channels, serpentine four-channels, interdigitated, and parallel flow channel designs. It was found that the geometry ratio of W<sub>c</sub>:W<sub>r</sub> = 1:2 for flow channels and rib widths is the optimal structural combination among the three geometric configurations. Additionally, it is observed that at low electrolyte flow rates, the flow rate has a significant impact on the performance of these batteries. This phenomenon is caused by the ion diffusion rate inside the electrode being unable to meet the electrochemical reaction rate.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"171 ","pages":"Article 106043"},"PeriodicalIF":5.5,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143519052","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-27DOI: 10.1016/j.jtice.2025.106056
Yanhua Cui , Yixuan Hong , Weilong Shi , Zengkai Wang
Background
Photocatalytic membrane technology has attracted widespread concern in the field of water purification due to its high-efficiency and eco-friendly. However, the active sites of photocatalyst are easily embedding in the polymer membrane, consequently reducing degradation efficiency of photocatalytic membrane.
Methods
In this study, two-dimensional/two-dimensional regenerated silk fibroin-carbonized carbon modified graphite carbon nitride/bismuth vanadate heterojunction (2D/2D C-g-C3N4/BiVO4) with excellent photocatalytic performance was synthesized by electrostatic self-assembly method. Then C-g-C3N4/BiVO4 heterojunction was selected as catalytic structural units, three-dimensional (3D) interfacial networked poly(vinylidene fluoride) membrane-supported C-g-C3N4/BiVO4 heterojunction (C-g-C3N4/BiVO4/PVDF) was fabricated by electrospinning technique. The combination of C-g-C3N4/BiVO4 heterojunction and interfacial networked PVDF membrane synergistically enhanced their permeability, antifouling and antibacterial performance.
Significant findings
The optimized C-g-C3N4/BiVO4/PVDF photocatalytic membrane had higher degradation TC efficiency (83.33 %) than other membrane samples, and the efficiency of bacterial inactivation of C-g-C3N4/BiVO4/PVDF could reach 99.00 %. The C-g-C3N4/BiVO4/PVDF exhibited tremendous enhancement in the permeability (13,488.2 L m−2 h−1) and flux recovery efficiency (94.44 %). The free radical trapping tests and ESR spectra indicated that superoxide radical (·O2⁻) was the dominant active species. In addition, the as-prepared C-g-C3N4/BiVO4/PVDF could easily recover and reuse, and photocatalytic activity basically remain unchanged, highlighting the potential application of membrane photocatalyst for the practical wastewater treatment.
{"title":"An interfacial networked self-cleaning membrane based on 2D/2D C-g-C3N4/BiVO4 heterojunction for photocatalytic degradation of tetracycline","authors":"Yanhua Cui , Yixuan Hong , Weilong Shi , Zengkai Wang","doi":"10.1016/j.jtice.2025.106056","DOIUrl":"10.1016/j.jtice.2025.106056","url":null,"abstract":"<div><h3>Background</h3><div>Photocatalytic membrane technology has attracted widespread concern in the field of water purification due to its high-efficiency and eco-friendly. However, the active sites of photocatalyst are easily embedding in the polymer membrane, consequently reducing degradation efficiency of photocatalytic membrane.</div></div><div><h3>Methods</h3><div>In this study, two-dimensional/two-dimensional regenerated silk fibroin-carbonized carbon modified graphite carbon nitride/bismuth vanadate heterojunction (2D/2D C-g-C<sub>3</sub>N<sub>4</sub>/BiVO<sub>4</sub>) with excellent photocatalytic performance was synthesized by electrostatic self-assembly method. Then C-g-C<sub>3</sub>N<sub>4</sub>/BiVO<sub>4</sub> heterojunction was selected as catalytic structural units, three-dimensional (3D) interfacial networked poly(vinylidene fluoride) membrane-supported C-g-C<sub>3</sub>N<sub>4</sub>/BiVO<sub>4</sub> heterojunction (C-g-C<sub>3</sub>N<sub>4</sub>/BiVO<sub>4</sub>/PVDF) was fabricated by electrospinning technique. The combination of C-g-C<sub>3</sub>N<sub>4</sub>/BiVO<sub>4</sub> heterojunction and interfacial networked PVDF membrane synergistically enhanced their permeability, antifouling and antibacterial performance.</div></div><div><h3>Significant findings</h3><div>The optimized C-g-C<sub>3</sub>N<sub>4</sub>/BiVO<sub>4</sub>/PVDF photocatalytic membrane had higher degradation TC efficiency (83.33 %) than other membrane samples, and the efficiency of bacterial inactivation of C-g-C<sub>3</sub>N<sub>4</sub>/BiVO<sub>4</sub>/PVDF could reach 99.00 %. The C-g-C<sub>3</sub>N<sub>4</sub>/BiVO<sub>4</sub>/PVDF exhibited tremendous enhancement in the permeability (13,488.2 L m<sup>−2</sup> h<sup>−1</sup>) and flux recovery efficiency (94.44 %). The free radical trapping tests and ESR spectra indicated that superoxide radical (·O<sub>2</sub><sup>⁻</sup>) was the dominant active species. In addition, the as-prepared C-g-C<sub>3</sub>N<sub>4</sub>/BiVO<sub>4</sub>/PVDF could easily recover and reuse, and photocatalytic activity basically remain unchanged, highlighting the potential application of membrane photocatalyst for the practical wastewater treatment.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"171 ","pages":"Article 106056"},"PeriodicalIF":5.5,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143512080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-27DOI: 10.1016/j.jtice.2025.106028
Milan Vraneš , Teona Teodora Borović , Črtomir Podlipnik , Marija Bešter-Rogač
Background
This study examines the physicochemical interactions between taurine and caffeine in aqueous solutions. Caffeine's limited solubility and tendency for self-association present challenges in food and pharmaceutical applications. Taurine, frequently found in energy drinks and supplements, may influence caffeine's solubility, structural organization, and sensory properties.
Methods
This research utilized a combination of experimental techniques and computational simulations. Volumetric, acoustic, and viscosimetric measurements were performed from T = 293.15 K to 313.15 K. Precise gravimetric methods determined the solubility of taurine in water and caffeine in taurine solutions. Molecular dynamics simulations provided insights into hydration and self-aggregation behaviors.
Significant findings
The results reveal that taurine significantly affects caffeine's physicochemical properties. In aqueous solutions, the presence of taurine has been observed to marginally improve caffeine's solubility compared to pure water. Our research substantiates that the precarious stability of caffeine molecules in water can be notably disrupted through the introduction of polar additives, exemplified by taurine. Thus, a considerable transformation in the molecular architecture of caffeine environment.
{"title":"Caffeine's solubility, taste behavior and structural organisation in presence of taurine: Insights from a volumetric, acoustic, viscosimetric and computational analyses","authors":"Milan Vraneš , Teona Teodora Borović , Črtomir Podlipnik , Marija Bešter-Rogač","doi":"10.1016/j.jtice.2025.106028","DOIUrl":"10.1016/j.jtice.2025.106028","url":null,"abstract":"<div><h3>Background</h3><div>This study examines the physicochemical interactions between taurine and caffeine in aqueous solutions. Caffeine's limited solubility and tendency for self-association present challenges in food and pharmaceutical applications. Taurine, frequently found in energy drinks and supplements, may influence caffeine's solubility, structural organization, and sensory properties.</div></div><div><h3>Methods</h3><div>This research utilized a combination of experimental techniques and computational simulations. Volumetric, acoustic, and viscosimetric measurements were performed from <em>T</em> = 293.15 K to 313.15 K. Precise gravimetric methods determined the solubility of taurine in water and caffeine in taurine solutions. Molecular dynamics simulations provided insights into hydration and self-aggregation behaviors.</div></div><div><h3>Significant findings</h3><div>The results reveal that taurine significantly affects caffeine's physicochemical properties. In aqueous solutions, the presence of taurine has been observed to marginally improve caffeine's solubility compared to pure water. Our research substantiates that the precarious stability of caffeine molecules in water can be notably disrupted through the introduction of polar additives, exemplified by taurine. Thus, a considerable transformation in the molecular architecture of caffeine environment.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 106028"},"PeriodicalIF":5.5,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143509188","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-27DOI: 10.1016/j.jtice.2025.106032
M. Gagana , B. R. Radha Krushna , S.C. Sharma , S Sharmila , R. Meenakshi , A. Devikala , Samir Sahu , K. Manjunatha , Sheng Yun Wu , R. Arunakumar , H. Nagabhushana
Background
Industrial dye pollution poses severe environmental threats, necessitating efficient and sustainable removal strategies. Additionally, forensic and biometric applications require high-resolution fingerprints (FPs) detection for accurate identification. This study develops carbon dots (CDs) integrated MoO3:1 %La3+ nanocomposites (NCs) for photocatalytic dye degradation and forensic applications, offering a multifunctional approach to environmental remediation and FP visualization.
Methods
The NCs were synthesized using a green approach with neem leaf extracts and characterized via XRD, FTIR, SEM, TEM, XPS, and UV-Vis spectroscopy. Their photocatalytic efficiency was assessed through methyl orange (MO) degradation, while seed germination tests using Pisum sativum evaluated environmental safety. Additionally, the YOLOv8x deep-learning model was trained for enhanced latent fingerprint (LFP) detection and analysis.
Significant Findings
NCs exhibited 99.4 % MO degradation within 70 min, detecting MO at concentrations as low as 0.032 μM. Post-treatment analysis confirmed complete degradation. Seed germination tests showed improved root (6.24 cm), shoot (7.83 cm), and germination energy (84 %), validating detoxification. NCs enhanced FP visualization, while YOLOv8x achieved over 90 % mean average precision (mAP) in minutiae detection, outperforming traditional methods. This work establishes CDs/MoO3:1 %La3+ NCs as a multifunctional solution for environmental remediation, agriculture, and forensic applications.
{"title":"Green synthesis of carbon dots encapsulated MoO3:La3+ for enhanced photocatalytic degradation, dactyloscopy and real-time FP detection using YOLOv8x","authors":"M. Gagana , B. R. Radha Krushna , S.C. Sharma , S Sharmila , R. Meenakshi , A. Devikala , Samir Sahu , K. Manjunatha , Sheng Yun Wu , R. Arunakumar , H. Nagabhushana","doi":"10.1016/j.jtice.2025.106032","DOIUrl":"10.1016/j.jtice.2025.106032","url":null,"abstract":"<div><h3>Background</h3><div>Industrial dye pollution poses severe environmental threats, necessitating efficient and sustainable removal strategies. Additionally, forensic and biometric applications require high-resolution fingerprints (FPs) detection for accurate identification. This study develops carbon dots (CDs) integrated MoO<sub>3</sub>:1 %La<sup>3+</sup> nanocomposites (NCs) for photocatalytic dye degradation and forensic applications, offering a multifunctional approach to environmental remediation and FP visualization.</div></div><div><h3>Methods</h3><div>The NCs were synthesized using a green approach with neem leaf extracts and characterized via XRD, FTIR, SEM, TEM, XPS, and UV-Vis spectroscopy. Their photocatalytic efficiency was assessed through methyl orange (MO) degradation, while seed germination tests using <em>Pisum sativum</em> evaluated environmental safety. Additionally, the <em>YOLOv8x</em> deep-learning model was trained for enhanced latent fingerprint (LFP) detection and analysis.</div></div><div><h3>Significant Findings</h3><div>NCs exhibited 99.4 % MO degradation within 70 min, detecting MO at concentrations as low as 0.032 μM. Post-treatment analysis confirmed complete degradation. Seed germination tests showed improved root (6.24 cm), shoot (7.83 cm), and germination energy (84 %), validating detoxification. NCs enhanced FP visualization, while <em>YOLOv8x</em> achieved over 90 % mean average precision (mAP) in minutiae detection, outperforming traditional methods. This work establishes CDs/MoO<sub>3</sub>:1 %La<sup>3+</sup> NCs as a multifunctional solution for environmental remediation, agriculture, and forensic applications.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 106032"},"PeriodicalIF":5.5,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143509187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-27DOI: 10.1016/j.jtice.2025.106045
Fan Zhang , Zhengyang Zhu , Jiefeng Liu , Yiyi Zhang , Min Xu , Pengfei Jia
Background
Carbon monoxide (CO), as a toxic gas, poses serious threats to human health and the ecosystem. Monitoring CO concentration is imperative. However, current algorithms used for CO concentration detection suffer from low accuracy due to limitations in data processing and model training. These algorithms fail to adequately consider the complexity and non-linear relationships within CO concentration data, necessitating the search for a more effective and precise approach.
Methods
In this study, we first introduce an MI-RF feature selection algorithm combining Mutual Information (MI) with Random Forest (RF) to extract key features. Subsequently, we introduce BWO-XGBoost, which combines Beluga Whale Optimization (BWO) and Extreme Gradient Boosting (XGBoost) to achieve higher prediction accuracy.
Significant Findings
We compare it with traditional models such as K-Nearest Neighbors (KNN), Gradient Boosting Decision Tree (GBDT), Support Vector Regression (SVR), and XGBoost. Experimental results demonstrate that the proposed BWO-XGBoost exhibits superior performance in terms of fitting and prediction accuracy.
{"title":"A novel concentration prediction technique of carbon monoxide (CO) based on beluga whale optimization-extreme gradient boosting (BWO-XGBoost)","authors":"Fan Zhang , Zhengyang Zhu , Jiefeng Liu , Yiyi Zhang , Min Xu , Pengfei Jia","doi":"10.1016/j.jtice.2025.106045","DOIUrl":"10.1016/j.jtice.2025.106045","url":null,"abstract":"<div><h3>Background</h3><div>Carbon monoxide (CO), as a toxic gas, poses serious threats to human health and the ecosystem. Monitoring CO concentration is imperative. However, current algorithms used for CO concentration detection suffer from low accuracy due to limitations in data processing and model training. These algorithms fail to adequately consider the complexity and non-linear relationships within CO concentration data, necessitating the search for a more effective and precise approach.</div></div><div><h3>Methods</h3><div>In this study, we first introduce an MI-RF feature selection algorithm combining Mutual Information (MI) with Random Forest (RF) to extract key features. Subsequently, we introduce BWO-XGBoost, which combines Beluga Whale Optimization (BWO) and Extreme Gradient Boosting (XGBoost) to achieve higher prediction accuracy.</div></div><div><h3>Significant Findings</h3><div>We compare it with traditional models such as K-Nearest Neighbors (KNN), Gradient Boosting Decision Tree (GBDT), Support Vector Regression (SVR), and XGBoost. Experimental results demonstrate that the proposed BWO-XGBoost exhibits superior performance in terms of fitting and prediction accuracy.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"171 ","pages":"Article 106045"},"PeriodicalIF":5.5,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143512076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Accurately predicting the toxicity of ionic liquids is essential for promoting sustainable chemical applications while mitigating environmental and health risks. The increasing complexity and volume of data inherent in toxicology have stimulated interest in machine learning models because they are attractive approaches that can identify patterns among predictors and responses that may not be obvious through classical statistical methodologies.
Methods:
This study introduces a hybrid framework that combines ChemBERTa-based chemical structure embeddings with Convolutional Neural Networks (CNNs), XGBoost, and Support Vector Regression (SVR). ChemBERTa embeddings, derived from SMILES strings, were enriched with molecular descriptors and fingerprints, with dimensionality reduced using Principal Component Analysis (PCA). To further enhance performance, model optimization was conducted through Optuna, ensuring the best configuration of hyperparameters.
Significant Findings:
CNNs demonstrated superior performance, achieving an R-squared value of 0.865, a Root Mean Squared Error (RMSE) of 0.390, and a Pearson correlation coefficient of 0.937. XGBoost followed closely with an R-squared value of 0.824, an RMSE of 0.462, and a Pearson correlation of 0.923. SVR also performed competitively, with an R-squared value of 0.797 and an RMSE of 0.496. Notably, the inclusion of ChemBERTa embeddings significantly enhanced model accuracy, as evidenced by the results of ablation studies. This study highlights the potential of hybrid frameworks that combine deep learning with classical machine learning approaches to predict ionic liquid (IL) toxicity. These findings offer valuable insights for safer chemical design, promoting sustainable innovation while supporting regulatory decision-making.
{"title":"Leveraging ChemBERTa and machine learning for accurate toxicity prediction of ionic liquids","authors":"Safa Sadaghiyanfam , Hiqmet Kamberaj , Yalcin Isler","doi":"10.1016/j.jtice.2025.106030","DOIUrl":"10.1016/j.jtice.2025.106030","url":null,"abstract":"<div><h3>Background:</h3><div>Accurately predicting the toxicity of ionic liquids is essential for promoting sustainable chemical applications while mitigating environmental and health risks. The increasing complexity and volume of data inherent in toxicology have stimulated interest in machine learning models because they are attractive approaches that can identify patterns among predictors and responses that may not be obvious through classical statistical methodologies.</div></div><div><h3>Methods:</h3><div>This study introduces a hybrid framework that combines ChemBERTa-based chemical structure embeddings with Convolutional Neural Networks (CNNs), XGBoost, and Support Vector Regression (SVR). ChemBERTa embeddings, derived from SMILES strings, were enriched with molecular descriptors and fingerprints, with dimensionality reduced using Principal Component Analysis (PCA). To further enhance performance, model optimization was conducted through Optuna, ensuring the best configuration of hyperparameters.</div></div><div><h3>Significant Findings:</h3><div>CNNs demonstrated superior performance, achieving an R-squared value of 0.865, a Root Mean Squared Error (RMSE) of 0.390, and a Pearson correlation coefficient of 0.937. XGBoost followed closely with an R-squared value of 0.824, an RMSE of 0.462, and a Pearson correlation of 0.923. SVR also performed competitively, with an R-squared value of 0.797 and an RMSE of 0.496. Notably, the inclusion of ChemBERTa embeddings significantly enhanced model accuracy, as evidenced by the results of ablation studies. This study highlights the potential of hybrid frameworks that combine deep learning with classical machine learning approaches to predict ionic liquid (IL) toxicity. These findings offer valuable insights for safer chemical design, promoting sustainable innovation while supporting regulatory decision-making.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"171 ","pages":"Article 106030"},"PeriodicalIF":5.5,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488660","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Seleno-L-methionine (L-Se-Met) is an organic selenium compound that serves as an essential trace element known for its potent antioxidant properties. It provides selenium in dietary supplements to support thyroid health, immune function, and antioxidant defense. However, an excessive consumption of L-Se-Met can lead to selenium toxicity and detrimental side effects on human health. Therefore, the development of a fast and sensitive method is needed for the monitoring of L- Se-Met.
Methods
Herein, a simple and cost-effective electrode based on iron manganese oxide (Fe2O3/Mn3O4) catalyst, which could be actuated by a electrochemical sensing platform has been designed. Fe2O3/Mn3O4 were successfully prepared by the hydrothermal technique. The proposed Fe2O3/Mn3O4 catalyst was used to modify the glassy carbon electrode (GCE), and the modified electrode was deployed to sense L- Se-Met. The electrochemical characteristics of the fabricated sensor were then studied through cyclic voltammetry (CV) and differential pulse voltammetry (DPV).
Significant findings
The sensor resulted in a oxidation peak current response that covered a broad linear range from 3.92–992.29 ng/L and had a low detection limit (LOD) of 4.59 ng/L, a limit of quantification (LOQ) of 13.92 ng/L and a sensitivity of 0.0031 µA/µM cm2 with outstanding performance. The developed sensor determined satisfactory recovery results for detecting L-Se-Met in samples of broccoli, green bean, green gram, mushroom, onion, red gram and human blood serum using the DPV method.
{"title":"Synergistically improved electrochemical performance by the assembly of nanosized iron manganese oxide catalyst for the detection of Seleno-L-methionine amino acid","authors":"Yamunadevi Kandeepan , Tse-Wei Chen , Sivaprakash Sengodan , Jaysan Yu , Shen-Ming Chen","doi":"10.1016/j.jtice.2025.106012","DOIUrl":"10.1016/j.jtice.2025.106012","url":null,"abstract":"<div><h3>Background</h3><div>Seleno-<span>L</span>-methionine (L-Se-Met) is an organic selenium compound that serves as an essential trace element known for its potent antioxidant properties. It provides selenium in dietary supplements to support thyroid health, immune function, and antioxidant defense. However, an excessive consumption of <span>L</span>-Se-Met can lead to selenium toxicity and detrimental side effects on human health. Therefore, the development of a fast and sensitive method is needed for the monitoring of <span>L</span>- Se-Met.</div></div><div><h3>Methods</h3><div>Herein, a simple and cost-effective electrode based on iron manganese oxide (Fe<sub>2</sub>O<sub>3</sub>/Mn<sub>3</sub>O<sub>4</sub>) catalyst, which could be actuated by a electrochemical sensing platform has been designed. Fe<sub>2</sub>O<sub>3</sub>/Mn<sub>3</sub>O<sub>4</sub> were successfully prepared by the hydrothermal technique. The proposed Fe<sub>2</sub>O<sub>3</sub>/Mn<sub>3</sub>O<sub>4</sub> catalyst was used to modify the glassy carbon electrode (GCE), and the modified electrode was deployed to sense <span>L</span>- Se-Met. The electrochemical characteristics of the fabricated sensor were then studied through cyclic voltammetry (CV) and differential pulse voltammetry (DPV).</div></div><div><h3>Significant findings</h3><div>The sensor resulted in a oxidation peak current response that covered a broad linear range from 3.92–992.29 ng/L and had a low detection limit (LOD) of 4.59 ng/L, a limit of quantification (LOQ) of 13.92 ng/L and a sensitivity of 0.0031 µA/µM cm<sup>2</sup> with outstanding performance. The developed sensor determined satisfactory recovery results for detecting <span>L</span>-Se-Met in samples of broccoli, green bean, green gram, mushroom, onion, red gram and human blood serum using the DPV method.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 106012"},"PeriodicalIF":5.5,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143479674","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Supercapacitor-based energy storage devices are gaining popularity because of exceptional performance such as fast charging, long lifespan, stability, and enormous energy and power densities. Developing cost-effective energy storage systems is highly justified in light of the anticipated energy demand. For these reasons, cost-effective potassium-based electrode material is explored in this study for high-performance supercapacitor applications.
Methods
This study proposes a simple hydrothermal method to create a novel, cost-effective, two-dimensional potassium titanate (K2Ti4O9) nanosheets as an electrode material in supercapacitors (SCs). X-ray diffraction analysis (XRD), high-resolution scanning electron microscopy studies (HR-SEM), energy dispersive X-ray analysis spectrum (EDX), Raman spectroscopy, and high-resolution transmission electron microscopy studies (HR-TEM) analysis were used to characterize the as-synthesized material. Cyclic voltammetry and galvanostatic charge-discharge techniques were employed in the electrochemical experiments.
Significant findings
The synthesized K2Ti4O9 nanosheet-based electrode materials exhibited a remarkable specific capacitance of 324 F/g at a current density of 2 A/g for up to 8500 cycles. It also shows ∼98% coulombic efficiency and ∼94% capacitance retention at 2 A/g. Moreover, we constructed an asymmetric device and demonstrated LED light using K2Ti4O9 nanosheets, which display 54 Wh/kg and 485 W/kg energy and power densities, respectively.
{"title":"Potassium titanate-based two-dimensional electrode material for high-current density supercapacitors","authors":"Sankaranarayanan Karthikeyan , Saravanakumar Balakrishnan , Ting-Yu Liu , Anandhakumar Sukeri","doi":"10.1016/j.jtice.2025.106044","DOIUrl":"10.1016/j.jtice.2025.106044","url":null,"abstract":"<div><h3>Background</h3><div>Supercapacitor-based energy storage devices are gaining popularity because of exceptional performance such as fast charging, long lifespan, stability, and enormous energy and power densities. Developing cost-effective energy storage systems is highly justified in light of the anticipated energy demand. For these reasons, cost-effective potassium-based electrode material is explored in this study for high-performance supercapacitor applications.</div></div><div><h3>Methods</h3><div>This study proposes a simple hydrothermal method to create a novel, cost-effective, two-dimensional potassium titanate (K<sub>2</sub>Ti<sub>4</sub>O<sub>9</sub>) nanosheets as an electrode material in supercapacitors (SCs). X-ray diffraction analysis (XRD), high-resolution scanning electron microscopy studies (HR-SEM), energy dispersive X-ray analysis spectrum (EDX), Raman spectroscopy, and high-resolution transmission electron microscopy studies (HR-TEM) analysis were used to characterize the as-synthesized material. Cyclic voltammetry and galvanostatic charge-discharge techniques were employed in the electrochemical experiments.</div></div><div><h3>Significant findings</h3><div>The synthesized K<sub>2</sub>Ti<sub>4</sub>O<sub>9</sub> nanosheet-based electrode materials exhibited a remarkable specific capacitance of 324 F/g at a current density of 2 A/g for up to 8500 cycles. It also shows ∼98% coulombic efficiency and ∼94% capacitance retention at 2 A/g. Moreover, we constructed an asymmetric device and demonstrated LED light using K<sub>2</sub>Ti<sub>4</sub>O<sub>9</sub> nanosheets, which display 54 Wh/kg and 485 W/kg energy and power densities, respectively.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 106044"},"PeriodicalIF":5.5,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488717","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-24DOI: 10.1016/j.jtice.2025.106029
Zahra Leili , Saeid Asadpour , Zeinab Saberi
Background
Developing sensing methods with nanozymes as alternatives to natural enzymes has gained significant attention from researchers.
Methods
In this paper, we demonstrated for the first time that carbon nano-onions (CNOs) act as a peroxidase-like mimetic activity towards the oxidation 3,3′,5,5′ tetramethylbenzidine (TMB) in association with hydrogen peroxide (H2O2) to produce a blue oxide TMB (oxTMB) with maximum absorption at 652 nm. Consequently, CNOs were utilized as a nanozyme for the colorimetric detection of H2O2 and glucose. The blue color of ox-TMB faded in the presence of glucose. The influence of various factors including acidity, temperature, time, CNOs and TMB concentrations were studied and optimized.
Significant findings
CNOs showed a good peroxidase-like mimetic activity. In this method, the concentration of H2O2 was detected in two linear ranges from 3 to 36 (nM) and from 36 to 450 (nM) with a detection limit (LOD) of 1 nM. Additionally, the results indicated that the absorption decreased with glucose concentrations ranging from 2.97 to 190 μM, achieving a LOD of 0.99 μM. The colorimetric possibility of this method was investigated in real plasma samples with recoveries of 95–103 %. Ultimately, the visual functionality of this colorimetric sensor can significantly improve and simplify the on-site detection process.
{"title":"Exploring peroxidase mimetic activity of carbon nano-onions for colorimetric detection of H2O2 and glucose","authors":"Zahra Leili , Saeid Asadpour , Zeinab Saberi","doi":"10.1016/j.jtice.2025.106029","DOIUrl":"10.1016/j.jtice.2025.106029","url":null,"abstract":"<div><h3>Background</h3><div>Developing sensing methods with nanozymes as alternatives to natural enzymes has gained significant attention from researchers.</div></div><div><h3>Methods</h3><div>In this paper, we demonstrated for the first time that carbon nano-onions (CNOs) act as a peroxidase-like mimetic activity towards the oxidation 3,3′,5,5′ tetramethylbenzidine (TMB) in association with hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) to produce a blue oxide TMB (oxTMB) with maximum absorption at 652 nm. Consequently, CNOs were utilized as a nanozyme for the colorimetric detection of H<sub>2</sub>O<sub>2</sub> and glucose. The blue color of ox-TMB faded in the presence of glucose. The influence of various factors including acidity, temperature, time, CNOs and TMB concentrations were studied and optimized.</div></div><div><h3>Significant findings</h3><div>CNOs showed a good peroxidase-like mimetic activity. In this method, the concentration of H<sub>2</sub>O<sub>2</sub> was detected in two linear ranges from 3 to 36 (nM) and from 36 to 450 (nM) with a detection limit (LOD) of 1 nM. Additionally, the results indicated that the absorption decreased with glucose concentrations ranging from 2.97 to 190 μM, achieving a LOD of 0.99 μM. The colorimetric possibility of this method was investigated in real plasma samples with recoveries of 95–103 %. Ultimately, the visual functionality of this colorimetric sensor can significantly improve and simplify the on-site detection process.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"170 ","pages":"Article 106029"},"PeriodicalIF":5.5,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143479669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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