Pub Date : 2026-05-01Epub Date: 2025-12-23DOI: 10.1016/j.jtice.2025.106598
Chao Bai , Huanting Bai , Tuo Wang , Mingming Ta , Yanyan An , Yanzhong Zhen
Background
: Pharmaceuticals and personal care products (PPCPs) have emerged as critical environmental contaminants. Carbamazepine (CBZ), a refractory psychotropic drug, has been designated a priority pollutant in aquatic systems.
Methods
: In this study, an electro-activated peroxydisulfate PDS with CoFe2O4 cathode (CFO) was conducted. The E-CFO-PDS process exhibited superior oxidation ability for pollutants.
Significant findings
: The E-CFO-PDS process achieved 91.82% carbamazepine (CBZ,10 mg L−1) removal with 100 mA, 5 mM PDS, demonstrating superior oxidative performance toward diverse contaminants. Quenching experiments revealed the synergistic roles of radical (•OH, ) and non-radical (1O2, electron-transfer) pathways in CBZ degradation, with respective contributions of 53.84%, 19.12%, 19.76%, and 7.28%. Density functional theory (DFT) and electrochemical characterization indicated that electric field can reconstruct the electronic structure of CFO, significantly enhance the adsorption energy of PDS, and promote the dual functionalization of Fe and Co sites, thereby improving the mass transfer efficiency. In addition, the cycle experiments, effect of inorganic anions and water background also suggest the E-CFO-PDS process is a stable method for pollutants degradation.
背景:药品和个人护理产品(PPCPs)已成为重要的环境污染物。卡马西平(Carbamazepine, CBZ)是一种难治性精神药物,已被列为水生系统的优先污染物。方法:采用CoFe2O4阴极(CFO)制备电活化过硫酸氢盐PDS。E-CFO-PDS工艺对污染物具有良好的氧化能力。重要发现:在100 mA, 5 mM PDS条件下,E-CFO-PDS工艺对卡马西平(CBZ,10 mg L−1)的去除率为91.82%,对多种污染物表现出优异的氧化性能。猝灭实验表明,自由基(•OH、SO4•−)和非自由基(1O2、电子转移)途径对CBZ的降解具有协同作用,贡献分别为53.84%、19.12%、19.76%和7.28%。密度泛函理论(DFT)和电化学表征表明,电场可以重构CFO的电子结构,显著增强PDS的吸附能,促进Fe和Co位点的双官能化,从而提高传质效率。此外,循环实验、无机阴离子和水背景的影响也表明,E-CFO-PDS工艺是一种稳定的污染物降解方法。
{"title":"Electro-activation of peroxydisulfate via CoFe2O4-based cathode: Insights into electronic structure regulation","authors":"Chao Bai , Huanting Bai , Tuo Wang , Mingming Ta , Yanyan An , Yanzhong Zhen","doi":"10.1016/j.jtice.2025.106598","DOIUrl":"10.1016/j.jtice.2025.106598","url":null,"abstract":"<div><h3>Background</h3><div><strong>:</strong> Pharmaceuticals and personal care products (PPCPs) have emerged as critical environmental contaminants. Carbamazepine (CBZ), a refractory psychotropic drug, has been designated a priority pollutant in aquatic systems.</div></div><div><h3>Methods</h3><div><strong>:</strong> In this study, an electro-activated peroxydisulfate PDS with CoFe<sub>2</sub>O<sub>4</sub> cathode (CFO) was conducted. The E-CFO-PDS process exhibited superior oxidation ability for pollutants.</div></div><div><h3>Significant findings</h3><div><strong>:</strong> The E-CFO-PDS process achieved 91.82% carbamazepine (CBZ,10 mg L<sup>−1</sup>) removal with 100 mA, 5 mM PDS, demonstrating superior oxidative performance toward diverse contaminants. Quenching experiments revealed the synergistic roles of radical (•OH, <span><math><msubsup><mtext>SO</mtext><mrow><mn>4</mn></mrow><mrow><mo>•</mo><mo>−</mo></mrow></msubsup></math></span>) and non-radical (<sup>1</sup>O<sub>2</sub>, electron-transfer) pathways in CBZ degradation, with respective contributions of 53.84%, 19.12%, 19.76%, and 7.28%. Density functional theory (DFT) and electrochemical characterization indicated that electric field can reconstruct the electronic structure of CFO, significantly enhance the adsorption energy of PDS, and promote the dual functionalization of Fe and Co sites, thereby improving the mass transfer efficiency. In addition, the cycle experiments, effect of inorganic anions and water background also suggest the E-CFO-PDS process is a stable method for pollutants degradation.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"182 ","pages":"Article 106598"},"PeriodicalIF":6.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837750","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}
Oily wastes produced by developing industries can cause harmful effects on living organisms and the environment. Metal–organic frameworks (MOFs) have emerged as promising candidates for addressing this issue due to their porosity and tunable surface properties, which enable efficient oil–water separation.
Methods
In this study, UiO-66 and its functionalized derivatives (UiO-66.NO₂, and UiO-66.(COOH)₂) were successfully coated onto stainless steel mesh (SSM) surfaces via a solvothermal method. The resulting membranes were systematically characterized for their crystal structure, surface morphology, roughness, wettability, pore characteristics, and stability under harsh conditions using FESEM, EDS, XRD, TGA, and contact angle measurements.
Significant Findings
The introduction of functional groups strongly influenced membrane morphology, hydrophilic/hydrophobic balance, and separation performance. The membranes exhibited superhydrophilicity and underwater superoleophobicity due to the formation of hydrophilic layers within hierarchical structures. The UiO-66.NO₂ membrane (spherical morphology) achieved the highest permeation flux (>130,000 L m⁻² h⁻¹) with a separation efficiency above 98 %, while the UiO-66.(COOH)₂ membrane (irregular morphology) showed superior oil–water separation efficiency. The unmodified UiO-66 (polyhedral morphology) demonstrated intermediate performance. These findings highlight the role of functional groups in tailoring MOF-based membranes for efficient oil–water separation.
发展中的工业产生的垃圾会对生物和环境造成有害影响。金属有机框架(mof)由于其孔隙度和可调的表面特性,可以实现高效的油水分离,因此成为解决这一问题的有希望的候选者。方法本研究将UiO-66及其功能化衍生物(UiO-66);NO₂和UiO-66。(COOH) 2)通过溶剂热法成功地涂覆在不锈钢网(SSM)表面。通过FESEM、EDS、XRD、TGA和接触角测量,系统地表征了所得膜的晶体结构、表面形貌、粗糙度、润湿性、孔隙特性和恶劣条件下的稳定性。重要发现官能团的引入强烈影响膜形态、亲疏水平衡和分离性能。由于在分层结构中形成亲水层,膜具有超亲水性和水下超疏油性。uio - 66。no2膜(球形形态)达到了最高的渗透通量(>130,000 L m⁻²h⁻¹),分离效率在98%以上。(COOH) 2膜(形态不规则)具有较好的油水分离效果。未修饰的UiO-66(多面体形态)表现出中等的性能。这些发现强调了官能团在定制mof基膜以实现高效油水分离中的作用。
{"title":"Functional group engineering of UiO-66 MOFs: Dual control of morphology and surface chemistry for high-flux, stable oil–water separation membranes","authors":"Fatemeh Sahloroud , Mostafa Lashkarbolooki , Majid Peyravi , Mohsen Jahanshahi","doi":"10.1016/j.jtice.2025.106597","DOIUrl":"10.1016/j.jtice.2025.106597","url":null,"abstract":"<div><h3>Background</h3><div>Oily wastes produced by developing industries can cause harmful effects on living organisms and the environment. Metal–organic frameworks (MOFs) have emerged as promising candidates for addressing this issue due to their porosity and tunable surface properties, which enable efficient oil–water separation.</div></div><div><h3>Methods</h3><div>In this study, UiO-66 and its functionalized derivatives (UiO-66.NO₂, and UiO-66.(COOH)₂) were successfully coated onto stainless steel mesh (SSM) surfaces via a solvothermal method. The resulting membranes were systematically characterized for their crystal structure, surface morphology, roughness, wettability, pore characteristics, and stability under harsh conditions using FESEM, EDS, XRD, TGA, and contact angle measurements.</div></div><div><h3>Significant Findings</h3><div>The introduction of functional groups strongly influenced membrane morphology, hydrophilic/hydrophobic balance, and separation performance. The membranes exhibited superhydrophilicity and underwater superoleophobicity due to the formation of hydrophilic layers within hierarchical structures. The UiO-66.NO₂ membrane (spherical morphology) achieved the highest permeation flux (>130,000 L m⁻² h⁻¹) with a separation efficiency above 98 %, while the UiO-66.(COOH)₂ membrane (irregular morphology) showed superior oil–water separation efficiency. The unmodified UiO-66 (polyhedral morphology) demonstrated intermediate performance. These findings highlight the role of functional groups in tailoring MOF-based membranes for efficient oil–water separation.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"182 ","pages":"Article 106597"},"PeriodicalIF":6.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880934","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}
Energy storage systems are essential for the management of renewable energy sources. This study investigates enhancement of heat transfer and melting dynamics in a cylindrical porous storage tank fitted with thermal fins. The molten phase-change nanomaterial is modeled as a non-Newtonian fluid using the Carreau constitutive relation.
Methods
The governing equations and boundary conditions are formulated in cylindrical coordinates using the enthalpy–porosity method to represent phase change. The equations are then transferred to their dimensionless form. Finally, they are solved by applying the Finite Element Method.
Findings
Key findings reveal that the inclusion of nanoparticles improves thermal energy transfer, yet reduces melting velocity due to increased viscosity compared to pure kerosene. The local thermal equilibrium condition is maintained between the kerosene-alumina nanofluid and the iron foam. This research offers fresh perspectives on enhancing non-Newtonian phase-change nanomaterials for energy storage systems, contributing to the development of more efficient renewable energy technologies.
{"title":"Melting process inside a fin equipped energy storage filled by non-Newtonian Nano-phase change material","authors":"Alireza Kazemi , Mohsen Izadi , Ehsanolah Assareh , Ali Ershadi","doi":"10.1016/j.jtice.2025.106589","DOIUrl":"10.1016/j.jtice.2025.106589","url":null,"abstract":"<div><h3>Background</h3><div>Energy storage systems are essential for the management of renewable energy sources. This study investigates enhancement of heat transfer and melting dynamics in a cylindrical porous storage tank fitted with thermal fins. The molten phase-change nanomaterial is modeled as a non-Newtonian fluid using the Carreau constitutive relation.</div></div><div><h3>Methods</h3><div>The <em>governing equations and boundary conditions are</em> formulated in cylindrical coordinates using the enthalpy–porosity method to represent phase change<em>. The equations are then transferred to their dimensionless form. Finally, they are solved by applying the Finite Element Method.</em></div></div><div><h3>Findings</h3><div>Key findings reveal that the inclusion of nanoparticles improves thermal energy transfer, yet reduces melting velocity due to increased viscosity compared to pure kerosene. The local thermal equilibrium condition is maintained between the kerosene-alumina nanofluid and the iron foam. This research offers fresh perspectives on enhancing non-Newtonian phase-change nanomaterials for energy storage systems, contributing to the development of more efficient renewable energy technologies.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"182 ","pages":"Article 106589"},"PeriodicalIF":6.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880929","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 : 2026-05-01Epub Date: 2025-12-17DOI: 10.1016/j.jtice.2025.106564
Zhirui Xu , Xin Zou , Hao Chen , Xianxing Ju , Mingxiang Chen , Qing Wang
Background
Cu filling of micro through-holes (THs) in substrates is pivotal for enhancing 3D packaging integration and reliability in power devices, but conventional tri-additive systems face challenges in optimization, additive decomposition, and environmental protection.
Methods
A novel single-additive electrolyte system utilizing amine-terminated polyether (ZED) was developed for defect-free filling of micro THs with varying aspect ratios (ARs). ZEDs with two molecular weights, including ZED2031 and ZED601, were strategically applied at different THs filling stages to enhance the throwing power (TP) of the electrolyte. Theoretical calculations and experimental studies were combined to systematically assess the impact of ZEDs on copper electrodeposition kinetics within limited range.
Significant Findings
Ether-oxygen and amine groups act as primary adsorption sites of ZEDs. Cl⁻ enhances ZED adsorption stability, with ZED2031 outperforming ZED601 in inhibition capability and competitive displacement. Optimized filling (200 mg/L ZEDs, 0.5 ASD current density) achieves defect-free micro THs (AR = 1.9:1∼3.8:1) and 161% TP (AR = 1.3:1). The Cu coatings exhibit fine grains (average size: 0.32 μm) with predominant (220) orientation. A dynamic theoretical model for butterfly-shaped filling of micro THs is proposed based on ZED behavior. This work provides a simple, efficient additive strategy that enables reliable TH filling for next-generation 3D integration in power electronics.
{"title":"Theoretical and experimental investigation of a defect-free micro through-holes filling strategy with a single-component amine-terminated polyether","authors":"Zhirui Xu , Xin Zou , Hao Chen , Xianxing Ju , Mingxiang Chen , Qing Wang","doi":"10.1016/j.jtice.2025.106564","DOIUrl":"10.1016/j.jtice.2025.106564","url":null,"abstract":"<div><h3>Background</h3><div>Cu filling of micro through-holes (THs) in substrates is pivotal for enhancing 3D packaging integration and reliability in power devices, but conventional tri-additive systems face challenges in optimization, additive decomposition, and environmental protection.</div></div><div><h3>Methods</h3><div>A novel single-additive electrolyte system utilizing amine-terminated polyether (ZED) was developed for defect-free filling of micro THs with varying aspect ratios (ARs). ZEDs with two molecular weights, including ZED2031 and ZED601, were strategically applied at different THs filling stages to enhance the throwing power (TP) of the electrolyte. Theoretical calculations and experimental studies were combined to systematically assess the impact of ZEDs on copper electrodeposition kinetics within limited range.</div></div><div><h3>Significant Findings</h3><div>Ether-oxygen and amine groups act as primary adsorption sites of ZEDs. Cl⁻ enhances ZED adsorption stability, with ZED2031 outperforming ZED601 in inhibition capability and competitive displacement. Optimized filling (200 mg/L ZEDs, 0.5 ASD current density) achieves defect-free micro THs (AR = 1.9:1∼3.8:1) and 161% TP (AR = 1.3:1). The Cu coatings exhibit fine grains (average size: 0.32 μm) with predominant (220) orientation. A dynamic theoretical model for butterfly-shaped filling of micro THs is proposed based on ZED behavior. This work provides a simple, efficient additive strategy that enables reliable TH filling for next-generation 3D integration in power electronics.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"182 ","pages":"Article 106564"},"PeriodicalIF":6.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145788173","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 : 2026-05-01Epub Date: 2025-12-12DOI: 10.1016/j.jtice.2025.106577
Chunmao Pan , Lingxing Hu , Facheng Qiu , Zhiliang Cheng , Zhongjun Li , Lanfeng Guo
Background
The time cost of simulating the gas-liquid complex computational fluid dynamics (CFD) in a jet impact-negative pressure reactor (JI-NPR) to a stable state is relatively significant. To address these issues, this study proposes a CFD coupled with machine learning (ML) approach for accelerated prediction.
Methods
A multi-scale dataset was firstly generated via CFD simulations. Then, the outlet volume fraction data were preprocessed using a simple averaging method for condensation and validated for reliability. Finally, a Bayesian-optimized CNN-LSTM model was employed for spatiotemporal forecast, utilizing rolling prediction for multi-step forecasting.
Significant Findings
The Bayesian-optimized CNN-LSTM model achieved high prediction accuracy, with an RMSE as low as 0.0078 for the velocity field. The computational precision of this optimization framework has improved by an order of magnitude compared to traditional CFD. This framework effectively combines significant-fidelity simulation with rapid iteration, as well as can offer a generalized paradigm for CFD-ML integration in complex chemical processes.
{"title":"Theory and construction of machine learning-driven CFD agent model: a bayesian-optimized CNN-LSTM framework","authors":"Chunmao Pan , Lingxing Hu , Facheng Qiu , Zhiliang Cheng , Zhongjun Li , Lanfeng Guo","doi":"10.1016/j.jtice.2025.106577","DOIUrl":"10.1016/j.jtice.2025.106577","url":null,"abstract":"<div><h3>Background</h3><div>The time cost of simulating the gas-liquid complex computational fluid dynamics (CFD) in a jet impact-negative pressure reactor (JI-NPR) to a stable state is relatively significant. To address these issues, this study proposes a CFD coupled with machine learning (ML) approach for accelerated prediction.</div></div><div><h3>Methods</h3><div>A multi-scale dataset was firstly generated via CFD simulations. Then, the outlet volume fraction data were preprocessed using a simple averaging method for condensation and validated for reliability. Finally, a Bayesian-optimized CNN-LSTM model was employed for spatiotemporal forecast, utilizing rolling prediction for multi-step forecasting.</div></div><div><h3>Significant Findings</h3><div>The Bayesian-optimized CNN-LSTM model achieved high prediction accuracy, with an RMSE as low as 0.0078 for the velocity field. The computational precision of this optimization framework has improved by an order of magnitude compared to traditional CFD. This framework effectively combines significant-fidelity simulation with rapid iteration, as well as can offer a generalized paradigm for CFD-ML integration in complex chemical processes.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"182 ","pages":"Article 106577"},"PeriodicalIF":6.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735496","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 : 2026-05-01Epub Date: 2025-12-10DOI: 10.1016/j.jtice.2025.106572
Zhe Bai , Qinglong Fan , Mingxing Wang , Shuai Yuan , Yanjun Li , Yuexin Han
Background
Serpentine serves as the primary nickel bearing mineral in saprolitic laterite nickel ores. The predominant processing technology currently employed is the Rotary Kiln-Electric Furnace (RKEF) process. The serpentine lattice contains a substantial amount of structural hydroxyl groups. The removal of these hydroxyl groups during the RKEF process is essential; however, in-depth research on this specific process is lacking.
Method
This study employed seven non-isothermal kinetic models to simulate the dehydroxylation process of pure serpentine minerals. Using analytical techniques including XRD, FTIR, and SEM-EDS, it investigated the phase transformations and microstructural evolution of pure serpentine minerals during roasting.
Significant findings
This study determined the non-isothermal kinetics for the dehydroxylation of pure serpentine mineral. The dehydroxylation process of serpentine can be divided into two distinct stages. In the first stage (reaction fraction α = 0.2–0.5), the most appropriate mechanistic function was identified as g(α)=1-(2/3)α-(1-α)2/3. In the second stage (α = 0.5–0.8), the optimal mechanistic function was determined to be g(α)=[1-(1-α)1/3]2. With increasing temperature, cracks and pores developed on the mineral surface. At 700 °C, the roasted product attained its maximum specific surface area, with forsterite identified as the predominant phase. Upon further temperature increase, the specific surface area decreased, accompanied by the formation of enstatite, which is undesirable for subsequent reduction reactions.
{"title":"Dehydroxylation of serpentine during roasting pretreatment: Non-isothermal kinetics, phase transformation, and microstructural evolution","authors":"Zhe Bai , Qinglong Fan , Mingxing Wang , Shuai Yuan , Yanjun Li , Yuexin Han","doi":"10.1016/j.jtice.2025.106572","DOIUrl":"10.1016/j.jtice.2025.106572","url":null,"abstract":"<div><h3>Background</h3><div>Serpentine serves as the primary nickel bearing mineral in saprolitic laterite nickel ores. The predominant processing technology currently employed is the Rotary Kiln-Electric Furnace (RKEF) process. The serpentine lattice contains a substantial amount of structural hydroxyl groups. The removal of these hydroxyl groups during the RKEF process is essential; however, in-depth research on this specific process is lacking.</div></div><div><h3>Method</h3><div>This study employed seven non-isothermal kinetic models to simulate the dehydroxylation process of pure serpentine minerals. Using analytical techniques including XRD, FTIR, and SEM-EDS, it investigated the phase transformations and microstructural evolution of pure serpentine minerals during roasting.</div></div><div><h3>Significant findings</h3><div>This study determined the non-isothermal kinetics for the dehydroxylation of pure serpentine mineral. The dehydroxylation process of serpentine can be divided into two distinct stages. In the first stage (reaction fraction α = 0.2–0.5), the most appropriate mechanistic function was identified as g(α)=1-(2/3)α-(1-α)<sup>2/3</sup>. In the second stage (α = 0.5–0.8), the optimal mechanistic function was determined to be g(α)=[1-(1-α)<sup>1/3</sup>]<sup>2</sup>. With increasing temperature, cracks and pores developed on the mineral surface. At 700 °C, the roasted product attained its maximum specific surface area, with forsterite identified as the predominant phase. Upon further temperature increase, the specific surface area decreased, accompanied by the formation of enstatite, which is undesirable for subsequent reduction reactions.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"182 ","pages":"Article 106572"},"PeriodicalIF":6.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735497","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 : 2026-05-01Epub Date: 2025-12-27DOI: 10.1016/j.jtice.2025.106602
Xiaodi Chen , Shucen Liu , Liping Wang, Xiong Xie, Chuang Chen, Xinpeng Guo, Hongyun Yang
Background
This study compares two pathways for sustainable N, N-dimethylformamide (DMF) production: the homogeneous reaction between CO and dimethyl amine (DMA) catalyzed by sodium methoxide (Process 1) and the heterogeneous reaction between CO2, H2, and DMA carried out in a fixed bed reactor (Process 2), assessing their thermodynamic, economic, and environmental performance.
Methods
Thermodynamic equilibrium and yield were calculated with the BWRS equation of state over 100–300 °C and 1–30 atm; Aspen Plus simulated full 100,000 tons per year flowsheets, energy use, carbon tracking and unit-level costing.
Significant Findings
For Process 1, the equilibrium constant and DMF yield decrease with increasing temperature; the thermodynamic optimum occurs at 130 °C, whereas industrial operation at 190 °C and 30 atm delivers the highest yield. In contrast, Process 2 exhibits higher equilibrium constants and DMF yields at lower temperatures and high pressure (150 °C, 30 atm). In addition, Process 2 has demonstrated significantly lower carbon emissions than Process 1, delivering superior environmental merits. Economic analysis further revealed that Process 2 held advantages in equipment investment, raw material costs and utility expenses, and demonstrated overall process economics and sustainability. This approach provided a more promising technical path for heterogenized green production of DMF and other formamides as well.
{"title":"Aspen Simulation and Thermodynamic Analysis for CO2 hydroformylation towards sustainable DMF production","authors":"Xiaodi Chen , Shucen Liu , Liping Wang, Xiong Xie, Chuang Chen, Xinpeng Guo, Hongyun Yang","doi":"10.1016/j.jtice.2025.106602","DOIUrl":"10.1016/j.jtice.2025.106602","url":null,"abstract":"<div><h3>Background</h3><div>This study compares two pathways for sustainable N, N-dimethylformamide (DMF) production: the homogeneous reaction between CO and dimethyl amine (DMA) catalyzed by sodium methoxide (Process 1) and the heterogeneous reaction between CO<sub>2</sub>, H<sub>2</sub>, and DMA carried out in a fixed bed reactor (Process 2), assessing their thermodynamic, economic, and environmental performance.</div></div><div><h3>Methods</h3><div>Thermodynamic equilibrium and yield were calculated with the BWRS equation of state over 100–300 °C and 1–30 atm; Aspen Plus simulated full 100,000 tons per year flowsheets, energy use, carbon tracking and unit-level costing.</div></div><div><h3>Significant Findings</h3><div>For Process 1, the equilibrium constant and DMF yield decrease with increasing temperature; the thermodynamic optimum occurs at 130 °C, whereas industrial operation at 190 °C and 30 atm delivers the highest yield. In contrast, Process 2 exhibits higher equilibrium constants and DMF yields at lower temperatures and high pressure (150 °C, 30 atm). In addition, Process 2 has demonstrated significantly lower carbon emissions than Process 1, delivering superior environmental merits. Economic analysis further revealed that Process 2 held advantages in equipment investment, raw material costs and utility expenses, and demonstrated overall process economics and sustainability. This approach provided a more promising technical path for heterogenized green production of DMF and other formamides as well.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"182 ","pages":"Article 106602"},"PeriodicalIF":6.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837749","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 : 2026-05-01Epub Date: 2026-01-02DOI: 10.1016/j.jtice.2025.106603
L.A. Dávalos-Orozco
Background:
Research on thin liquid films has been of interest since many years ago due to their impact on applications of coating and cooling of walls. It is of interest to find passive ways to modify the flow stability. An important way to change the stability is by means of the chemical treatment of the substrate or else by means of very small topography (roughness) of the substrate. Both have the ability to produce a mean slip at the wall–liquid interface.
Methods:
The small wavenumber and large radius of the cylinder approximation is used to derive a nonlinear evolution equation that describes the free surface deformations of the liquid film falling down a vertical cylinder. This equation is linearized and its linear stability is investigated using normal modes including azimuthal perturbations. The nonlinear free surface deformations are investigated numerically by means of a nonlinear normal modes expansion method.
Significant Findings:
The linear and nonlinear Marangoni instability of a liquid film falling down, inside or outside, a vertical cylinder in the presence of slip at the wall–liquid interface is investigated. It is found that the throttling effect (necking) in the presence of slip is able to change the stability results found in previous papers on films falling down flat inclined walls. A nonlinear evolution of the free surface deformation is derived under the small wavenumber and large radius of the cylinder. The curves of linear growth rate, maximum growth rate and critical Marangoni number are calculated including the azimuthal modes of instability. It is found that from the point of view of the linear growth rate the flow destabilizes with slip in a wavenumber range . However, slip stabilizes for larger wavenumbers up to the critical (cutoff) wavenumber. From the point of view of the maximum growth rate, it is found that for flow outside the cylinder slip cannot stabilize the flow, in agreement with results derived for a vertical wall in previous papers. However, due to the throttling effect (necking) slip is able to stabilize the flow inside the cylinder up to a certain Reynolds number, in contrast to previous results for a vertical wall. Explicit formulas were derived for the intersections where slip may change its stability properties. All this findings are also corroborated with nonlinear numerical results of the evolution equation.
{"title":"Linear and nonlinear Marangoni stability of a thin film falling down the inside or the outside of a vertical cylinder with slip","authors":"L.A. Dávalos-Orozco","doi":"10.1016/j.jtice.2025.106603","DOIUrl":"10.1016/j.jtice.2025.106603","url":null,"abstract":"<div><h3>Background:</h3><div>Research on thin liquid films has been of interest since many years ago due to their impact on applications of coating and cooling of walls. It is of interest to find passive ways to modify the flow stability. An important way to change the stability is by means of the chemical treatment of the substrate or else by means of very small topography (roughness) of the substrate. Both have the ability to produce a mean slip at the wall–liquid interface.</div></div><div><h3>Methods:</h3><div>The small wavenumber and large radius of the cylinder approximation is used to derive a nonlinear evolution equation that describes the free surface deformations of the liquid film falling down a vertical cylinder. This equation is linearized and its linear stability is investigated using normal modes including azimuthal perturbations. The nonlinear free surface deformations are investigated numerically by means of a nonlinear normal modes expansion method.</div></div><div><h3>Significant Findings:</h3><div>The linear and nonlinear Marangoni instability of a liquid film falling down, inside or outside, a vertical cylinder in the presence of slip at the wall–liquid interface is investigated. It is found that the throttling effect (necking) in the presence of slip is able to change the stability results found in previous papers on films falling down flat inclined walls. A nonlinear evolution of the free surface deformation is derived under the small wavenumber and large radius of the cylinder. The curves of linear growth rate, maximum growth rate and critical Marangoni number are calculated including the azimuthal modes of instability. It is found that from the point of view of the linear growth rate the flow destabilizes with slip in a wavenumber range <span><math><mi>k</mi></math></span> <span><math><mrow><mo><</mo><msub><mrow><mi>k</mi></mrow><mrow><mo>+</mo></mrow></msub></mrow></math></span>. However, slip stabilizes for larger wavenumbers <span><math><mi>k</mi></math></span> <span><math><mrow><mo>></mo><msub><mrow><mi>k</mi></mrow><mrow><mo>+</mo></mrow></msub></mrow></math></span> up to the critical (cutoff) wavenumber. From the point of view of the maximum growth rate, it is found that for flow outside the cylinder slip cannot stabilize the flow, in agreement with results derived for a vertical wall in previous papers. However, due to the throttling effect (necking) slip is able to stabilize the flow inside the cylinder up to a certain Reynolds number, in contrast to previous results for a vertical wall. Explicit formulas were derived for the intersections where slip may change its stability properties. All this findings are also corroborated with nonlinear numerical results of the evolution equation.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"182 ","pages":"Article 106603"},"PeriodicalIF":6.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880927","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 : 2026-05-01Epub Date: 2025-12-27DOI: 10.1016/j.jtice.2025.106601
Ankush Kumar , Chih Chen , Nilesh Badwe
Background
Nanocrystalline copper (NC-Cu) is a promising material for submicron via Cu-Cu bonding, where nano-twinned Cu (NT-Cu) cannot be easily deposited. Producing adequate stable NC-Cu requires optimization of plating parameters, Bonding comparisons with highly unstable fine-grained Cu with such NC-Cu are limited, and interface elimination remains challenging.
Methods
FG-Cu (∼150 nm) and NC-Cu (∼85 nm) were prepared via conventional and pulse electroplating, respectively. The effects of additives on bonding quality, thermal stability, and grain growth were examined. Bonding was performed at 200 °C under 20 MPa in vacuum for 1 h, and shear strength was measured.
Significant Findings
Pulse electrodeposition reduced grain size and enhanced bonding. NC-Cu exhibited higher shear strength (50.1 MPa) than FG-Cu (40.0 MPa) due to improved interface elimination.
{"title":"Nanocrystalline copper for thermally efficient Cu-Cu bonding","authors":"Ankush Kumar , Chih Chen , Nilesh Badwe","doi":"10.1016/j.jtice.2025.106601","DOIUrl":"10.1016/j.jtice.2025.106601","url":null,"abstract":"<div><h3>Background</h3><div>Nanocrystalline copper (NC-Cu) is a promising material for submicron via Cu-Cu bonding, where nano-twinned Cu (NT-Cu) cannot be easily deposited. Producing adequate stable NC-Cu requires optimization of plating parameters, Bonding comparisons with highly unstable fine-grained Cu with such NC-Cu are limited, and interface elimination remains challenging.</div></div><div><h3>Methods</h3><div>FG-Cu (∼150 nm) and NC-Cu (∼85 nm) were prepared via conventional and pulse electroplating, respectively. The effects of additives on bonding quality, thermal stability, and grain growth were examined. Bonding was performed at 200 °C under 20 MPa in vacuum for 1 h, and shear strength was measured.</div></div><div><h3>Significant Findings</h3><div>Pulse electrodeposition reduced grain size and enhanced bonding. NC-Cu exhibited higher shear strength (50.1 MPa) than FG-Cu (40.0 MPa) due to improved interface elimination.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"182 ","pages":"Article 106601"},"PeriodicalIF":6.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880931","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 : 2026-05-01Epub Date: 2025-12-17DOI: 10.1016/j.jtice.2025.106584
Zifei Gao , Deke Wang , Baoyu Zou , Ye Liu , Xingkang Yu , Qing Li , Juanjuan Ma , Lin Liu , Chao Liu , Zhiwei Tong , Jun Hu
Background
Antibiotics induce bacterial resistance, and their overuse threatens both public health and the environment. Among available technologies, green and efficient photocatalytic degradation has emerged as one of the most promising approaches for antibiotic removal.
Methods
A series of CuNiAl-LDH/Ti3C2 MXene 2D/2D heterostructure composites were fabricated via a hydrothermal method by vertically growing CuNiAl-LDH nanosheet arrays on Ti3C2 flakes. The incorporation of Ti3C2 markedly enhanced the photoelectrochemical performance of the composites by improving charge separation and interfacial transfer efficiency, as confirmed by electrochemical impedance spectroscopy (EIS), transient photocurrent response (TPR), and photoluminescence (PL) analysis.
Significant findings
Among the series, the optimized LT(15) composite achieved 90.3 % degradation efficiency toward tetracycline (TC) within 80 min under visible-light irradiation, which is 2.1 times that of pristine CuNiAl-LDH. The composite also exhibited broad pH tolerance (5–11), excellent structural stability, and recyclability over multiple cycles. Radical scavenging experiments identified photogenerated holes (h⁺) and superoxide radicals (•O₂⁻) as the dominant reactive species. UHPLC-MS and QSAR-based toxicity evaluation demonstrated that TC was progressively mineralized into less toxic or non-toxic intermediates. Wheat seedling assays further confirmed that photocatalytic treatment effectively eliminated ecotoxicity, highlighting the composite’s potential for safe and sustainable antibiotic removal in water remediation.
{"title":"In-situ construction of CuNiAl-LDH/Ti3C2 MXene heterostructure for the visible-light-driven degradation of tetracycline: Performance, mechanism and eco-toxicity evaluation","authors":"Zifei Gao , Deke Wang , Baoyu Zou , Ye Liu , Xingkang Yu , Qing Li , Juanjuan Ma , Lin Liu , Chao Liu , Zhiwei Tong , Jun Hu","doi":"10.1016/j.jtice.2025.106584","DOIUrl":"10.1016/j.jtice.2025.106584","url":null,"abstract":"<div><h3>Background</h3><div>Antibiotics induce bacterial resistance, and their overuse threatens both public health and the environment. Among available technologies, green and efficient photocatalytic degradation has emerged as one of the most promising approaches for antibiotic removal.</div></div><div><h3>Methods</h3><div>A series of CuNiAl-LDH/Ti<sub>3</sub>C<sub>2</sub> MXene 2D/2D heterostructure composites were fabricated via a hydrothermal method by vertically growing CuNiAl-LDH nanosheet arrays on Ti<sub>3</sub>C<sub>2</sub> flakes. The incorporation of Ti<sub>3</sub>C<sub>2</sub> markedly enhanced the photoelectrochemical performance of the composites by improving charge separation and interfacial transfer efficiency, as confirmed by electrochemical impedance spectroscopy (EIS), transient photocurrent response (TPR), and photoluminescence (PL) analysis.</div></div><div><h3>Significant findings</h3><div>Among the series, the optimized LT(15) composite achieved 90.3 % degradation efficiency toward tetracycline (TC) within 80 min under visible-light irradiation, which is 2.1 times that of pristine CuNiAl-LDH. The composite also exhibited broad pH tolerance (5–11), excellent structural stability, and recyclability over multiple cycles. Radical scavenging experiments identified photogenerated holes (h⁺) and superoxide radicals (•O₂⁻) as the dominant reactive species. UHPLC-MS and QSAR-based toxicity evaluation demonstrated that TC was progressively mineralized into less toxic or non-toxic intermediates. Wheat seedling assays further confirmed that photocatalytic treatment effectively eliminated ecotoxicity, highlighting the composite’s potential for safe and sustainable antibiotic removal in water remediation.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"182 ","pages":"Article 106584"},"PeriodicalIF":6.3,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145788192","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}