Pub Date : 2026-02-03DOI: 10.1016/j.ceja.2026.101073
Yipiao Zhang , Yang Liu , Zhu Yang , Chuanpin Chen , Xingchen Zhou , Suhong Chen , Hongliang Zheng
The development of novel drug dosage forms with high drug activity and enhanced bioavailability continues to pose a significant challenge in the pharmaceutical industry. Currently, lipid nanoparticles (LNPs) have been widely recognized as safe and efficient nanomedicine delivery systems; however, they exhibit thermodynamic instability. To address these challenges, this study developed a novel microfluidic spray drying (MFSD) platform by integrating the anti-solvent precipitation (ASP) method with gas spray drying, enabling continuous preparation of Rg3-loaded spray-dried lipid nanoparticles (Rg3-SD LNPs) dry powder. Key parameters, including solvent/antisolvent concentration, flow rate ratio, and gas pressure, were optimized to produce monodisperse and stable nanoparticles. The influence of excipient type, concentration, and heating temperature on dry powder was also investigated. Characterization confirmed long-term stability of the dry powder and low organic solvent residue, while in vivo pharmacokinetic study in rats demonstrated significantly enhanced bioavailability. The obtained LNPs dry powder demonstrated enhanced long-term storage stability and oral bioavailability, effectively overcoming the problems of thermodynamic instability of LNPs and low bioavailability of poorly soluble drugs. This study underscores the potential of the MFSD platform as a scalable and efficient approach to enhance the solubility, long-term storage stability, and bioavailability of poorly water-soluble drugs and provides a practical and feasible method for preparing LNPs dry powder.
{"title":"A microfluidic spray drying approach for developing lipid nanoparticles dry powder via anti-solvent precipitation","authors":"Yipiao Zhang , Yang Liu , Zhu Yang , Chuanpin Chen , Xingchen Zhou , Suhong Chen , Hongliang Zheng","doi":"10.1016/j.ceja.2026.101073","DOIUrl":"10.1016/j.ceja.2026.101073","url":null,"abstract":"<div><div>The development of novel drug dosage forms with high drug activity and enhanced bioavailability continues to pose a significant challenge in the pharmaceutical industry. Currently, lipid nanoparticles (LNPs) have been widely recognized as safe and efficient nanomedicine delivery systems; however, they exhibit thermodynamic instability. To address these challenges, this study developed a novel microfluidic spray drying (MFSD) platform by integrating the anti-solvent precipitation (ASP) method with gas spray drying, enabling continuous preparation of Rg3-loaded spray-dried lipid nanoparticles (Rg3-SD LNPs) dry powder. Key parameters, including solvent/antisolvent concentration, flow rate ratio, and gas pressure, were optimized to produce monodisperse and stable nanoparticles. The influence of excipient type, concentration, and heating temperature on dry powder was also investigated. Characterization confirmed long-term stability of the dry powder and low organic solvent residue, while <em>in vivo</em> pharmacokinetic study in rats demonstrated significantly enhanced bioavailability. The obtained LNPs dry powder demonstrated enhanced long-term storage stability and oral bioavailability, effectively overcoming the problems of thermodynamic instability of LNPs and low bioavailability of poorly soluble drugs. This study underscores the potential of the MFSD platform as a scalable and efficient approach to enhance the solubility, long-term storage stability, and bioavailability of poorly water-soluble drugs and provides a practical and feasible method for preparing LNPs dry powder.</div></div>","PeriodicalId":9749,"journal":{"name":"Chemical Engineering Journal Advances","volume":"26 ","pages":"Article 101073"},"PeriodicalIF":7.1,"publicationDate":"2026-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172148","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}
Pub Date : 2026-02-03DOI: 10.1016/j.ceja.2026.101072
Sang Ho Won , Yeon Woo Seok , Yuna Choi , Md.Mahbubur Rahman , Tae Woong Kim
Recent advances in perovskite solar cells (PSCs) have highlighted the urgent need for scalable commercialization technologies. Atomic layer deposition (ALD)-based SnO2 has emerged as a promising electron transport layer (ETL), offering excellent reproducibility and uniformity. However, intrinsic defects such as oxygen vacancies limit further photovoltaic improvement. To address the defect problems, we developed an In-Situ vacuum oxidation (IVO) process that fundamentally enhances the intrinsic material quality of SnO2 by incorporating controlled oxidation during ALD growth under vacuum conditions. This approach prevents oxygen vacancy formation in situ, improving the structural integrity of the oxide layer without external contamination risks associated with atmospheric exposure. The IVO-treated ALD-SnO2 ETL achieved a power conversion efficiency of 23.39%, the highest reported value for single-layer ALD-SnO2 PSCs while retaining 87% of initial performance after 1500 h without encapsulation, demonstrating exceptional long-term stability. This strategy presents a viable pathway toward commercialization of high-performance PSCs.
{"title":"In-situ vacuum oxidation of ALD-SnO2 layer enabling highly efficient and stable perovskite solar cells","authors":"Sang Ho Won , Yeon Woo Seok , Yuna Choi , Md.Mahbubur Rahman , Tae Woong Kim","doi":"10.1016/j.ceja.2026.101072","DOIUrl":"10.1016/j.ceja.2026.101072","url":null,"abstract":"<div><div>Recent advances in perovskite solar cells (PSCs) have highlighted the urgent need for scalable commercialization technologies. Atomic layer deposition (ALD)-based SnO<sub>2</sub> has emerged as a promising electron transport layer (ETL), offering excellent reproducibility and uniformity. However, intrinsic defects such as oxygen vacancies limit further photovoltaic improvement. To address the defect problems, we developed an <em>In-Situ</em> vacuum oxidation (IVO) process that fundamentally enhances the intrinsic material quality of SnO<sub>2</sub> by incorporating controlled oxidation during ALD growth under vacuum conditions. This approach prevents oxygen vacancy formation in situ, improving the structural integrity of the oxide layer without external contamination risks associated with atmospheric exposure. The IVO-treated ALD-SnO<sub>2</sub> ETL achieved a power conversion efficiency of 23.39%, the highest reported value for single-layer ALD-SnO<sub>2</sub> PSCs while retaining 87% of initial performance after 1500 h without encapsulation, demonstrating exceptional long-term stability. This strategy presents a viable pathway toward commercialization of high-performance PSCs.</div></div>","PeriodicalId":9749,"journal":{"name":"Chemical Engineering Journal Advances","volume":"26 ","pages":"Article 101072"},"PeriodicalIF":7.1,"publicationDate":"2026-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172149","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}
Pub Date : 2026-01-31DOI: 10.1016/j.ceja.2026.101065
Rizqy Ahsana Putri , Riyanarto Sarno , Wahyu Prasetyo Utomo , Fadlilatul Taufany , Kelly Rossa Sungkono , Taufiq Choirul Amri , Alya Kamilah , Rini Handayani , Sang-Seok Lee , A. Min Tjoa , Arif Abdullah Sagran
Voltammetry is a promising technique for estimating heavy metal pollution such as Cadmium (Cd) and Lead (Pb) in water. Its advantages include rapid analysis and cost-effectiveness over established methods like Atomic Absorption Spectroscopy (AAS) and Inductively Coupled Plasma - Mass Spectrometry (ICP-MS). However, current analysis often depends only on peak data, ignoring the rest of the voltammetric signal which may contain useful information that could potentially improve measurement accuracy. To address this limitation, the Cross-Attention Feature Fusion (CAFF) network is proposed to analyze Cyclic Voltammetry (CV) signals acquired using a 3-electrode setup with a Glassy Carbon Electrode (GCE) as the working electrode, Platinum as the counter, and Ag/AgCl as the reference. Unlike standard self-attention mechanisms or simple concatenation fusion methods, CAFF introduces a novel dual-stream architecture that dynamically captures the inter-dependencies between raw CV signals and extracted peak data—an approach previously unexplored in electrochemical sensing. The model integrates an Improved Beluga Whale Optimization (IBWO) algorithm that automatically determines the optimal hyperparameters, resulting in a more robust model. Robustness was assessed using Chemically-Informed Degradation Simulation (CIDS). As a result, the proposed CAFF-IBWO model demonstrated superior performance, achieving R values of 0.97 for Cd and 1.00 for Pb. It also significantly reduced the Mean Absolute Percentage Error (MAPE) by 65.79% for Cd and 72.50% for Pb compared to single-input attention networks. Furthermore, CAFF-IBWO exhibited remarkable resilience against signal degradation, maintaining stable prediction performance across varying noise conditions. While the study focuses specifically on Cd and Pb and requires further validation for broader generalization, the demonstrated performance is highly promising. These findings underscore the model’s potential for real-world environmental sensing applications.
{"title":"Cross-Attention Feature Fusion network for robust estimation of Cd2+ and Pb2+ in water samples using Cyclic Voltammetry","authors":"Rizqy Ahsana Putri , Riyanarto Sarno , Wahyu Prasetyo Utomo , Fadlilatul Taufany , Kelly Rossa Sungkono , Taufiq Choirul Amri , Alya Kamilah , Rini Handayani , Sang-Seok Lee , A. Min Tjoa , Arif Abdullah Sagran","doi":"10.1016/j.ceja.2026.101065","DOIUrl":"10.1016/j.ceja.2026.101065","url":null,"abstract":"<div><div>Voltammetry is a promising technique for estimating heavy metal pollution such as Cadmium (Cd<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span>) and Lead (Pb<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span>) in water. Its advantages include rapid analysis and cost-effectiveness over established methods like Atomic Absorption Spectroscopy (AAS) and Inductively Coupled Plasma - Mass Spectrometry (ICP-MS). However, current analysis often depends only on peak data, ignoring the rest of the voltammetric signal which may contain useful information that could potentially improve measurement accuracy. To address this limitation, the Cross-Attention Feature Fusion (CAFF) network is proposed to analyze Cyclic Voltammetry (CV) signals acquired using a 3-electrode setup with a Glassy Carbon Electrode (GCE) as the working electrode, Platinum as the counter, and Ag/AgCl as the reference. Unlike standard self-attention mechanisms or simple concatenation fusion methods, CAFF introduces a novel dual-stream architecture that dynamically captures the inter-dependencies between raw CV signals and extracted peak data—an approach previously unexplored in electrochemical sensing. The model integrates an Improved Beluga Whale Optimization (IBWO) algorithm that automatically determines the optimal hyperparameters, resulting in a more robust model. Robustness was assessed using Chemically-Informed Degradation Simulation (CIDS). As a result, the proposed CAFF-IBWO model demonstrated superior performance, achieving R<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span> values of 0.97 for Cd<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> and 1.00 for Pb<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span>. It also significantly reduced the Mean Absolute Percentage Error (MAPE) by 65.79% for Cd<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> and 72.50% for Pb<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> compared to single-input attention networks. Furthermore, CAFF-IBWO exhibited remarkable resilience against signal degradation, maintaining stable prediction performance across varying noise conditions. While the study focuses specifically on Cd<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> and Pb<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> and requires further validation for broader generalization, the demonstrated performance is highly promising. These findings underscore the model’s potential for real-world environmental sensing applications.</div></div>","PeriodicalId":9749,"journal":{"name":"Chemical Engineering Journal Advances","volume":"26 ","pages":"Article 101065"},"PeriodicalIF":7.1,"publicationDate":"2026-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146098718","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}
Pub Date : 2026-01-30DOI: 10.1016/j.ceja.2026.101063
Geon Woo Yang , Heejae Lee , Jong-Seok Song , Sunkyung Jung , Geum Ran Ahn , Se Min Chun , Kangil Kim , Jun Sup Lim , Yong Cheol Hong
Plasma-based nitrogen fixation (NF) is gaining prominence as a sustainable alternative to the Haber-Bosch process because it offers carbon-free operation, high energy efficiency, and potential for decentralized production. This paper reports the design and evaluation of a coupled microwave plasma torch-microbubble reactor system to enhance the efficiency of conversion from NOx to plasma-activated water (PAW) for high-concentration PAW production. Among the various plasma sources, atmospheric-pressure microwave plasma torches provide electrode-free, sTable discharges with high ionization rates, optimizing them for NOx generation. The effects of the N2/O2 mixing ratio and specific input energy (SIE) were systematically investigated. At a N2/O2 ratio of 1:1 and a SIE of 1500 J/L, the system achieved an energy efficiency of 82 g (NOx)/kWh and energy cost of 1.86 MJ/mol (per mol of total NOx), representing the lowest reported energy cost among atmospheric-pressure plasma-based NF technologies. Under the optimal condition, the system achieved the highest NOx production rate and directly produced highly concentrated PAW with a nitrate (NO3-) concentration of 5 wt.%. After dilution to 100–1000 ppm NO3-, the system generated 1000–10,000 L of nitrate formulation with high energy efficiency (up to 543.4 L/kWh). The concentrated PAW maintained chemical stability over six months, and continuous operation for 16 h demonstrated operational durability. Collectively, the results highlight the feasibility of coupling microwave plasma-based PAW production with air separation units, enabling an on-site, renewable-powered nitrogen fertilizer supply.
等离子体固氮（NF）作为Haber-Bosch工艺的可持续替代方案正日益受到重视，因为它提供无碳操作、高能效和分散生产的潜力。本文报道了一种微波等离子体火炬-微泡耦合反应器系统的设计和评价，以提高NOx向等离子体活性水（PAW）的转化效率，用于高浓度PAW的生产。在各种等离子体源中，常压微波等离子体炬提供无电极、稳定的放电和高电离率，优化了它们对NOx的生成。系统地考察了N2/O2混合比和比输入能（SIE）的影响。在N2/O2比为1:1、SIE为1500 J/L的条件下，该系统的能源效率为82 g (NOx)/kWh，能源成本为1.86 MJ/mol（每mol总NOx），是目前报道的基于大气压等离子体的纳滤技术中能源成本最低的。在最优条件下，系统NOx产率最高，可直接生产出硝酸（NO3-）浓度为5 wt.%的高浓度PAW。稀释至100-1000 ppm NO3-后，系统产生1000-10,000 L的硝酸盐配方，能源效率高（高达543.4 L/kWh）。浓缩后的PAW在6个月的时间内保持了化学稳定性，并且连续运行了16小时，证明了操作耐久性。总的来说，研究结果强调了将微波等离子体PAW生产与空气分离装置相结合的可行性，从而实现了现场可再生动力氮肥供应。
{"title":"Atmospheric-pressure microwave plasma torch for energy-efficient NOx generation and direct production of high-concentration plasma-activated water for on-site fertilizer","authors":"Geon Woo Yang , Heejae Lee , Jong-Seok Song , Sunkyung Jung , Geum Ran Ahn , Se Min Chun , Kangil Kim , Jun Sup Lim , Yong Cheol Hong","doi":"10.1016/j.ceja.2026.101063","DOIUrl":"10.1016/j.ceja.2026.101063","url":null,"abstract":"<div><div>Plasma-based nitrogen fixation (NF) is gaining prominence as a sustainable alternative to the Haber-Bosch process because it offers carbon-free operation, high energy efficiency, and potential for decentralized production. This paper reports the design and evaluation of a coupled microwave plasma torch-microbubble reactor system to enhance the efficiency of conversion from NO<sub>x</sub> to plasma-activated water (PAW) for high-concentration PAW production. Among the various plasma sources, atmospheric-pressure microwave plasma torches provide electrode-free, sTable discharges with high ionization rates, optimizing them for NO<sub>x</sub> generation. The effects of the N<sub>2</sub>/O<sub>2</sub> mixing ratio and specific input energy (SIE) were systematically investigated. At a N<sub>2</sub>/O<sub>2</sub> ratio of 1:1 and a SIE of 1500 J/L, the system achieved an energy efficiency of 82 g (NO<sub>x</sub>)/kWh and energy cost of 1.86 MJ/mol (per mol of total NO<sub>x</sub>), representing the lowest reported energy cost among atmospheric-pressure plasma-based NF technologies. Under the optimal condition, the system achieved the highest NO<sub>x</sub> production rate and directly produced highly concentrated PAW with a nitrate (NO<sub>3</sub><sup>-</sup>) concentration of 5 wt.%. After dilution to 100–1000 ppm NO<sub>3</sub><sup>-</sup>, the system generated 1000–10,000 L of nitrate formulation with high energy efficiency (up to 543.4 L/kWh). The concentrated PAW maintained chemical stability over six months, and continuous operation for 16 h demonstrated operational durability. Collectively, the results highlight the feasibility of coupling microwave plasma-based PAW production with air separation units, enabling an on-site, renewable-powered nitrogen fertilizer supply.</div></div>","PeriodicalId":9749,"journal":{"name":"Chemical Engineering Journal Advances","volume":"26 ","pages":"Article 101063"},"PeriodicalIF":7.1,"publicationDate":"2026-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172096","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}
Pub Date : 2026-01-30DOI: 10.1016/j.ceja.2026.101068
Faezeh Gorgichi , Mehdi Shahraki , Tayebeh Hadadi , Mar Ríos-Gutiérrez
The adsorption of organophosphorus compounds (OPCs) in zeolites was systematically investigated through a multi-framework computational study that integrates molecular descriptors with host structural parameters. Four representative guests-trimethylphosphine oxide (TMPO), dimethylmethoxy phosphine (DMMPO), dimethyl methylphosphonate (DMMP), and trimethyl phosphonate (TMP)-were examined across seven zeolite frameworks (MFI, MEL, BEA, AFI, and FAU with variable Si/Al ratios). Gas- - and liquid-phase simulations revealed pronounced phase-dependent variations in molecular volume and polarity, with TMP exhibiting the largest solvent-accessible surface area. Adsorption energetics-including adsorption energy (Eads), deformation energy (Edef), differential adsorption energy (dEads/dNi), and isosteric heat (Qst)-were employed to evaluate binding strength, site heterogeneity, and water competition. Framework-specific analyses demonstrated that medium-pore zeolites (MFI, MEL) favor compact polar sorbates but penalize bulky guests, BEA accommodates both compact and bulky molecules with high loadings, AFI’s one-dimensional channels selectively stabilize elongated species, and FAU’s supercages eliminate steric penalties while the Si/Al ratio tunes polarity and hydrophilicity. Integrated performance mapping identified DMMP as the most consistent sorbate across frameworks, DMMPO as the most balanced in aqueous systems, TMP as highly framework-dependent, and TMPO as strongly adsorbed but water-sensitive. Modeled adsorption capacities (≈25–110 mg·g⁻¹) aligned with experimental ranges (30–200 mg·g⁻¹), validating the predictive framework. Molecular dynamics simulations combined with mean square displacement (MSD) and radial distribution function (RDF) analyses elucidate how zeolite topology controls the diffusion of organophosphorus compounds. Across MFI, MEL, BEA, FAU, and AFI frameworks, simulated diffusivities consistently fall within the experimental window of 10⁻⁶-10⁻⁵ cm²/s and reproduce framework‑dependent inversions in mobility order. RDF profiles reveal that polarity‑driven short‑range anchoring and mid‑range clustering dictate whether confinement suppresses or enhances transport, explaining why TMP is fast in MFI but the slowest in MEL, while DMMP shifts from the slowest in MFI to the quickest in BEA and FAU. The close agreement between simulated and experimental diffusion coefficients for DMMP, TMP, and related compounds validates the predictive power of this computational approach. These findings provide a unified mechanistic understanding of organophosphorus mobility in zeolites and offer guidance for the rational design of porous materials for selective adsorption and separation.
{"title":"Zeolite architecture and composition govern selective adsorption of organophosphorus compounds","authors":"Faezeh Gorgichi , Mehdi Shahraki , Tayebeh Hadadi , Mar Ríos-Gutiérrez","doi":"10.1016/j.ceja.2026.101068","DOIUrl":"10.1016/j.ceja.2026.101068","url":null,"abstract":"<div><div>The adsorption of organophosphorus compounds (OPCs) in zeolites was systematically investigated through a multi-framework computational study that integrates molecular descriptors with host structural parameters. Four representative guests-trimethylphosphine oxide (TMPO), dimethylmethoxy phosphine (DMMPO), dimethyl methylphosphonate (DMMP), and trimethyl phosphonate (TMP)-were examined across seven zeolite frameworks (MFI, MEL, BEA, AFI, and FAU with variable Si/Al ratios). Gas- - and liquid-phase simulations revealed pronounced phase-dependent variations in molecular volume and polarity, with TMP exhibiting the largest solvent-accessible surface area. Adsorption energetics-including adsorption energy (Eads), deformation energy (E<sub>def</sub>), differential adsorption energy (dE<sub>ads</sub>/dNi), and isosteric heat (Qst)-were employed to evaluate binding strength, site heterogeneity, and water competition. Framework-specific analyses demonstrated that medium-pore zeolites (MFI, MEL) favor compact polar sorbates but penalize bulky guests, BEA accommodates both compact and bulky molecules with high loadings, AFI’s one-dimensional channels selectively stabilize elongated species, and FAU’s supercages eliminate steric penalties while the Si/Al ratio tunes polarity and hydrophilicity. Integrated performance mapping identified DMMP as the most consistent sorbate across frameworks, DMMPO as the most balanced in aqueous systems, TMP as highly framework-dependent, and TMPO as strongly adsorbed but water-sensitive. Modeled adsorption capacities (≈25–110 mg·g⁻¹) aligned with experimental ranges (30–200 mg·g⁻¹), validating the predictive framework. Molecular dynamics simulations combined with mean square displacement (MSD) and radial distribution function (RDF) analyses elucidate how zeolite topology controls the diffusion of organophosphorus compounds. Across MFI, MEL, BEA, FAU, and AFI frameworks, simulated diffusivities consistently fall within the experimental window of 10⁻⁶-10⁻⁵ cm²/s and reproduce framework‑dependent inversions in mobility order. RDF profiles reveal that polarity‑driven short‑range anchoring and mid‑range clustering dictate whether confinement suppresses or enhances transport, explaining why TMP is fast in MFI but the slowest in MEL, while DMMP shifts from the slowest in MFI to the quickest in BEA and FAU. The close agreement between simulated and experimental diffusion coefficients for DMMP, TMP, and related compounds validates the predictive power of this computational approach. These findings provide a unified mechanistic understanding of organophosphorus mobility in zeolites and offer guidance for the rational design of porous materials for selective adsorption and separation.</div></div>","PeriodicalId":9749,"journal":{"name":"Chemical Engineering Journal Advances","volume":"26 ","pages":"Article 101068"},"PeriodicalIF":7.1,"publicationDate":"2026-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172094","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}
Pub Date : 2026-01-29DOI: 10.1016/j.ceja.2026.101067
Constanza J. Venegas , Franco Tamayo , Alejandro Cabrera-Reina , Paulina Sierra-Rosales , Sara Miralles-Cuevas
This study presents the first electrochemical sensor specifically designed to detect the Fe3+-EDDS complex, a widely used chelating agent in homogeneous photocatalysis for wastewater treatment at near-neutral pH. Measurements were performed off-line using a glassy carbon electrode (GCE) modified with multi-walled carbon nanotubes (MWCNTs), thereby enhancing sensitivity and electron-transfer capability. Experimental parameters, including MWCNT concentration (0.5–2.0 mg/mL), accumulation time (0–4 min), and Fe3+-EDDS concentration (0.01–0.10 mM), were optimized to maximize performance. The sensor exhibited a strong linear response (R² = 0.992) with a sensitivity of 29.4 µA/mM and a detection limit of 0.006 mM. In real wastewater effluents, signal attenuation led to a narrower effective linear range, with reduced proportionality above ∼0.06 mM Fe3+-EDDS, highlighting both matrix effects and the need for matrix-specific calibration. Its long-term stability was confirmed for over 100 days using stored MWCNT dispersions. A robust correlation with UHPLC/DAD measurements (Pearson r > 0.91, R2 > 0.95) validated the sensor's accuracy. The sensor was also tested in a pilot-scale UVA-LED photoreactor to monitor Fe3+-EDDS degradation under different Fe3+ and EDDS dosages. Results demonstrated the sensor's suitability for real-time monitoring of catalyst availability during advanced oxidation processes (AOPs). Additionally, a techno-economic analysis indicated a 78.3% reduction in per-sample cost relative to UHPLC/DAD, underscoring its potential for routine, cost-effective monitoring in wastewater treatment. This novel platform enables cost-effective, off-line monitoring of iron chelate availability in AOPs and provides a basis for future development toward real-time sensing in complex water matrices.
{"title":"Electrochemical sensing of Fe3+-EDDS in realistic water matrices: Validation and techno-economic assessment for photo-Fenton processes","authors":"Constanza J. Venegas , Franco Tamayo , Alejandro Cabrera-Reina , Paulina Sierra-Rosales , Sara Miralles-Cuevas","doi":"10.1016/j.ceja.2026.101067","DOIUrl":"10.1016/j.ceja.2026.101067","url":null,"abstract":"<div><div>This study presents the first electrochemical sensor specifically designed to detect the Fe<sup>3+</sup>-EDDS complex, a widely used chelating agent in homogeneous photocatalysis for wastewater treatment at near-neutral pH. Measurements were performed off-line using a glassy carbon electrode (GCE) modified with multi-walled carbon nanotubes (MWCNTs), thereby enhancing sensitivity and electron-transfer capability. Experimental parameters, including MWCNT concentration (0.5–2.0 mg/mL), accumulation time (0–4 min), and Fe<sup>3+</sup>-EDDS concentration (0.01–0.10 mM), were optimized to maximize performance. The sensor exhibited a strong linear response (R² = 0.992) with a sensitivity of 29.4 µA/mM and a detection limit of 0.006 mM. In real wastewater effluents, signal attenuation led to a narrower effective linear range, with reduced proportionality above ∼0.06 mM Fe<sup>3+</sup>-EDDS, highlighting both matrix effects and the need for matrix-specific calibration. Its long-term stability was confirmed for over 100 days using stored MWCNT dispersions. A robust correlation with UHPLC/DAD measurements (Pearson <em>r</em> > 0.91, R<sup>2</sup> > 0.95) validated the sensor's accuracy. The sensor was also tested in a pilot-scale UVA-LED photoreactor to monitor Fe<sup>3+</sup>-EDDS degradation under different Fe<sup>3+</sup> and EDDS dosages. Results demonstrated the sensor's suitability for real-time monitoring of catalyst availability during advanced oxidation processes (AOPs). Additionally, a techno-economic analysis indicated a 78.3% reduction in per-sample cost relative to UHPLC/DAD, underscoring its potential for routine, cost-effective monitoring in wastewater treatment. This novel platform enables cost-effective, off-line monitoring of iron chelate availability in AOPs and provides a basis for future development toward real-time sensing in complex water matrices.</div></div>","PeriodicalId":9749,"journal":{"name":"Chemical Engineering Journal Advances","volume":"26 ","pages":"Article 101067"},"PeriodicalIF":7.1,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172101","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}
Pub Date : 2026-01-29DOI: 10.1016/j.ceja.2026.101066
Salvatore Romano , Chiara Bruschetta , Silvia Tabasso , Emanuela Calcio Gaudino , Monica Nardi , Antonio Procopio
The valorization of lignocellulosic biomass represents a key strategy for the sustainable production of platform chemicals without food resources.. Amonf these, furfural is a pivotal C5 building block with applicationsin biofuels, fine chemicals, and pharmaceuticals. In this study, we report a direct and efficient conversion of raw wheat straw to furfural using a natural deep eutectic solvent (NaDES) under mild microwave-assisted conditions, without any preliminary biomass pretreatment.wheat straw to furfural using a natural deep eutectic solvent (NaDES) under mild microwave-assisted conditions, without any preliminary biomass pretreatment.
A choline chloride/oxalic acid (1:1) NaDES enabled the selective transformation of the hemicellulosic fraction, affording furfural with >99% selectivity and no detectable HMF formation, as confirmed by GC–MS analysis. The process operates at low temperature (80 °C) and short reaction times, and allows straightforward product separation through cooling and centrifugation. Scale-up experiments demonstrated the robustness and reproducibility of the protocol, with furfural yields up to 20 wt% from untreated straw and 27 wt% from delignified biomass.
Importantly, residual furfural remaining in the aqueous phase was further valorized in situ into bi-functionalized cyclopentenones, enabling complete utilization of the produced platform molecule and reinforcing the circular nature of the process. Overall, this work presents a NaDES-based platform for the selective C5 valorization of lignocellulosic biomass, combining process intensification, high selectivity, and circular economy principles.
{"title":"Process intensification of direct biomass straw conversion to Furfural via circular NaDES platform","authors":"Salvatore Romano , Chiara Bruschetta , Silvia Tabasso , Emanuela Calcio Gaudino , Monica Nardi , Antonio Procopio","doi":"10.1016/j.ceja.2026.101066","DOIUrl":"10.1016/j.ceja.2026.101066","url":null,"abstract":"<div><div>The valorization of lignocellulosic biomass represents a key strategy for the sustainable production of platform chemicals without food resources.. Amonf these, furfural is a pivotal C5 building block with applicationsin biofuels, fine chemicals, and pharmaceuticals. In this study, we report a direct and efficient conversion of raw wheat straw to furfural using a natural deep eutectic solvent (NaDES) under mild microwave-assisted conditions, without any preliminary biomass pretreatment.wheat straw to furfural using a natural deep eutectic solvent (NaDES) under mild microwave-assisted conditions, without any preliminary biomass pretreatment.</div><div>A choline chloride/oxalic acid (1:1) NaDES enabled the selective transformation of the hemicellulosic fraction, affording furfural with >99% selectivity and no detectable HMF formation, as confirmed by GC–MS analysis. The process operates at low temperature (80 °C) and short reaction times, and allows straightforward product separation through cooling and centrifugation. Scale-up experiments demonstrated the robustness and reproducibility of the protocol, with furfural yields up to 20 wt% from untreated straw and 27 wt% from delignified biomass.</div><div>Importantly, residual furfural remaining in the aqueous phase was further valorized in situ into bi-functionalized cyclopentenones, enabling complete utilization of the produced platform molecule and reinforcing the circular nature of the process. Overall, this work presents a NaDES-based platform for the selective C5 valorization of lignocellulosic biomass, combining process intensification, high selectivity, and circular economy principles.</div></div>","PeriodicalId":9749,"journal":{"name":"Chemical Engineering Journal Advances","volume":"26 ","pages":"Article 101066"},"PeriodicalIF":7.1,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172146","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}
The widespread application of antibiotics has led to pollution of aquatic systems with long-lasting pharmaceutical residues that pose serious environmental hazards and encourage antibiotic resistance. Metronidazole (MNZ), which belongs to the class of nitroimidazoles used widely, can commonly be traced to occur in water bodies as it possesses high persistence in the environment. To address this issue, this study reports the synthesis of micro and nano sized MIL-101(Fe) metal-organic frameworks (MOFs), or mMIL-101(Fe) and nMIL-101(Fe), by solvothermal and ultrasonic-assisted solvothermal methods, respectively. Comprehensive physicochemical characterization confirmed the successful synthesis of highly porous materials, with mMIL-101(Fe) exhibiting octahedral crystals with average size 2.3 µm and nMIL-101(Fe) existing as nanoparticles with size around 78 nm. BET surface area measurements yielded outstanding values of 4102 m²/g for mMIL-101(Fe) and 2411 m²/g for nMIL-101(Fe). Adsorption performance against MNZ was systematically optimized using Response Surface Methodology (RSM). Adsorption isotherm experiments revealed a closer fit to the Langmuir model, reflecting monolayer adsorption. Notably, the maximum adsorption capacities were as high as 333 mg/g for mMIL-101(Fe) and a improving 555 mg/g for nMIL-101(Fe), compared to most reported MOF-based adsorbents. Furthermore, reusability tests revealed that there was only a 6% loss of adsorption capacity after five cycles of adsorption-desorption, reflecting the material's structural stability and reusability potential. These findings position both mMIL-101(Fe) and nMIL-101(Fe) as efficient adsorbents for the elimination of MNZ from water contamination, which hold potential applications in future advanced water treatment technologies.
{"title":"Facile synthesis of micro and nano sized iron based metal organic frameworks for optimization of effective metronidazole removal","authors":"Utku Bulut Simsek , Meral Turabik , Belgin Gozmen , Suleyman Gokhan Colak","doi":"10.1016/j.ceja.2026.101059","DOIUrl":"10.1016/j.ceja.2026.101059","url":null,"abstract":"<div><div>The widespread application of antibiotics has led to pollution of aquatic systems with long-lasting pharmaceutical residues that pose serious environmental hazards and encourage antibiotic resistance. Metronidazole (MNZ), which belongs to the class of nitroimidazoles used widely, can commonly be traced to occur in water bodies as it possesses high persistence in the environment. To address this issue, this study reports the synthesis of micro and nano sized MIL-101(Fe) metal-organic frameworks (MOFs), or mMIL-101(Fe) and nMIL-101(Fe), by solvothermal and ultrasonic-assisted solvothermal methods, respectively. Comprehensive physicochemical characterization confirmed the successful synthesis of highly porous materials, with mMIL-101(Fe) exhibiting octahedral crystals with average size 2.3 µm and nMIL-101(Fe) existing as nanoparticles with size around 78 nm. BET surface area measurements yielded outstanding values of 4102 m²/g for mMIL-101(Fe) and 2411 m²/g for nMIL-101(Fe). Adsorption performance against MNZ was systematically optimized using Response Surface Methodology (RSM). Adsorption isotherm experiments revealed a closer fit to the Langmuir model, reflecting monolayer adsorption. Notably, the maximum adsorption capacities were as high as 333 mg/g for mMIL-101(Fe) and a improving 555 mg/g for nMIL-101(Fe), compared to most reported MOF-based adsorbents. Furthermore, reusability tests revealed that there was only a 6% loss of adsorption capacity after five cycles of adsorption-desorption, reflecting the material's structural stability and reusability potential. These findings position both mMIL-101(Fe) and nMIL-101(Fe) as efficient adsorbents for the elimination of MNZ from water contamination, which hold potential applications in future advanced water treatment technologies.</div></div>","PeriodicalId":9749,"journal":{"name":"Chemical Engineering Journal Advances","volume":"26 ","pages":"Article 101059"},"PeriodicalIF":7.1,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172100","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}
Pub Date : 2026-01-27DOI: 10.1016/j.ceja.2026.101064
María del Rocío Rodríguez-Laguna , Kevin R. Tolman , Brian S. Newell , Jacob A. Yingling , Tae-Sic Yoo
Liquid-fueled molten-salt reactors (MSRs) are advanced nuclear-fission systems in which fuel is dissolved in molten salt. So far, all successfully demonstrated MSRs have used fluoride-based salts. Our investigation focuses on recovering non-radioactive cesium from a fluoride-salt surrogate (CsF-LiF-KF-NaF). FLiNaK, the eutectic mixture of LiF-KF-NaF, is widely used as a surrogate to study the physical and chemical behavior of fluoride salts for nuclear-energy applications and serves as the base salt in this work. Cesium-137, a high-yield fission product with a 30-year half-life, emits beta particles and gamma radiation, posing significant contamination risks due to its high water solubility and mobility. The separation of fission products from the salt can substantially reduce the volume of long-term nuclear waste. This study investigates a thermally controlled solid-liquid separation process based on melt-crystallization to effectively separate CsF from the rest of the matrix. Our study shows that cesium preferentially concentrates in the liquid phase during melt-crystallization. This behavior is supported by high-temperature (HT) X-ray diffraction (XRD), which shows no detectable Cs-containing crystalline phases above the solidus, implying that Cs predominantly partitions into the liquid. Furthermore, the calorimetric data shows that the addition of 10 wt.% of CsF to FLiNaK barely affects the system’s melting temperature compared to that of pure FLiNaK. This study reveals how fission products might affect the thermal behavior of a fluoride-based fuel salt in MSRs and highlights the potential of employing melt-crystallization to effectively separate cesium from a fluoride matrix.
{"title":"Partitioning behavior of cesium in an alkali fluoride and its implications for cesium separation via melt-crystallization","authors":"María del Rocío Rodríguez-Laguna , Kevin R. Tolman , Brian S. Newell , Jacob A. Yingling , Tae-Sic Yoo","doi":"10.1016/j.ceja.2026.101064","DOIUrl":"10.1016/j.ceja.2026.101064","url":null,"abstract":"<div><div>Liquid-fueled molten-salt reactors (MSRs) are advanced nuclear-fission systems in which fuel is dissolved in molten salt. So far, all successfully demonstrated MSRs have used fluoride-based salts. Our investigation focuses on recovering non-radioactive cesium from a fluoride-salt surrogate (CsF-LiF-KF-NaF). FLiNaK, the eutectic mixture of LiF-KF-NaF, is widely used as a surrogate to study the physical and chemical behavior of fluoride salts for nuclear-energy applications and serves as the base salt in this work. Cesium-137, a high-yield fission product with a 30-year half-life, emits beta particles and gamma radiation, posing significant contamination risks due to its high water solubility and mobility. The separation of fission products from the salt can substantially reduce the volume of long-term nuclear waste. This study investigates a thermally controlled solid-liquid separation process based on melt-crystallization to effectively separate CsF from the rest of the matrix. Our study shows that cesium preferentially concentrates in the liquid phase during melt-crystallization. This behavior is supported by high-temperature (HT) X-ray diffraction (XRD), which shows no detectable Cs-containing crystalline phases above the solidus, implying that Cs predominantly partitions into the liquid. Furthermore, the calorimetric data shows that the addition of 10 wt.% of CsF to FLiNaK barely affects the system’s melting temperature compared to that of pure FLiNaK. This study reveals how fission products might affect the thermal behavior of a fluoride-based fuel salt in MSRs and highlights the potential of employing melt-crystallization to effectively separate cesium from a fluoride matrix.</div></div>","PeriodicalId":9749,"journal":{"name":"Chemical Engineering Journal Advances","volume":"26 ","pages":"Article 101064"},"PeriodicalIF":7.1,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146172097","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}
In this study, a laboratory-scale packed-bed bioreactor (PBBR) was developed to integrate sulfide-driven autotrophic denitrification with anaerobic ammonium oxidation. The system was operated for 322 days under anaerobic conditions and evaluated across three phases: sulfide-driven denitrification, ammonium removal, and the combined enhanced Sulfide-Driven Autotrophic Denitrification/Ammonium Oxidation (SADAO) process. Despite short hydraulic retention times (HRTs), the reactor consistently achieved high nitrogen removal. At an HRT of 3 h, nitrate and ammonium removal approached 97 % and 92 %, respectively, and even at 1 h HRT, overall nitrogen removal remained above 82 %, with a volumetric rate of as high as 55.3 g-N/m³·h. Sulfide was fully consumed, producing elemental sulfur and sulfate as end products. The efficient coupling of sulfur oxidation, autotrophic denitrification, and anammox without nitrite accumulation was related to the presence of a stable community of Thiobacillus spp., Georgfuchsia toluolica, and anammox-related Planctomycetes. These interactions supported high-rate, low-HRT nitrogen removal, demonstrating a compact and sustainable strategy for treating nitrate- and ammonium-rich wastewaters.
{"title":"Enhanced sulfide-driven autotrophic denitrification/ammonium oxidation process via metabolic cooperation of anaerobic bacterial consortia in a packed-bed bioreactor","authors":"Hawzhin Amanollahi , Gholamreza Moussavi , Stefanos Giannakis","doi":"10.1016/j.ceja.2026.101062","DOIUrl":"10.1016/j.ceja.2026.101062","url":null,"abstract":"<div><div>In this study, a laboratory-scale packed-bed bioreactor (PBBR) was developed to integrate sulfide-driven autotrophic denitrification with anaerobic ammonium oxidation. The system was operated for 322 days under anaerobic conditions and evaluated across three phases: sulfide-driven denitrification, ammonium removal, and the combined enhanced Sulfide-Driven Autotrophic Denitrification/Ammonium Oxidation (SADAO) process. Despite short hydraulic retention times (HRTs), the reactor consistently achieved high nitrogen removal. At an HRT of 3 h, nitrate and ammonium removal approached 97 % and 92 %, respectively, and even at 1 h HRT, overall nitrogen removal remained above 82 %, with a volumetric rate of as high as 55.3 g-N/m³·h. Sulfide was fully consumed, producing elemental sulfur and sulfate as end products. The efficient coupling of sulfur oxidation, autotrophic denitrification, and anammox without nitrite accumulation was related to the presence of a stable community of <em>Thiobacillus</em> spp., <em>Georgfuchsia toluolica</em>, and anammox-related Planctomycetes. These interactions supported high-rate, low-HRT nitrogen removal, demonstrating a compact and sustainable strategy for treating nitrate- and ammonium-rich wastewaters.</div></div>","PeriodicalId":9749,"journal":{"name":"Chemical Engineering Journal Advances","volume":"25 ","pages":"Article 101062"},"PeriodicalIF":7.1,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073554","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}
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