Pub Date : 2026-01-28DOI: 10.1016/j.ces.2026.123473
Daoming Yang, Lei Zhou, Shuangyu Hao, Guanghua Ye, Xinggui Zhou
Selective Si3N4 etching is a critical step in 3D NAND fabrication, and its rational design requires an appropriate model. This work proposes a numerical model that can describe the microstructure evolution and the influences of supporting columns. The results show that the etched depths of Si3N4 and SiO2 layers decrease along the trench depth due to the strong diffusion limitation of H2SiO3. This diffusion limitation can be alleviated by widening the trench that acts as a highway for diffusion. The presence of supporting columns leads to the periodic reduction of H2SiO3 concentration, which considerably reduces etch time and selectivity. The effects of temperature and H3PO4 fraction in etchant are also evaluated, showing that a moderate temperature and H3PO4 fraction can balance etch time, selectivity, and oxide redeposition. This work provides some useful knowledge that should serve to guide the optimal design of selective Si3N4 etching in high-aspect-ratio 3D NAND structures.
{"title":"Modelling and simulation of selective Si3N4 etching in 3D NAND structures","authors":"Daoming Yang, Lei Zhou, Shuangyu Hao, Guanghua Ye, Xinggui Zhou","doi":"10.1016/j.ces.2026.123473","DOIUrl":"10.1016/j.ces.2026.123473","url":null,"abstract":"<div><div>Selective Si<sub>3</sub>N<sub>4</sub> etching is a critical step in 3D NAND fabrication, and its rational design requires an appropriate model. This work proposes a numerical model that can describe the microstructure evolution and the influences of supporting columns. The results show that the etched depths of Si<sub>3</sub>N<sub>4</sub> and SiO<sub>2</sub> layers decrease along the trench depth due to the strong diffusion limitation of H<sub>2</sub>SiO<sub>3</sub>. This diffusion limitation can be alleviated by widening the trench that acts as a highway for diffusion. The presence of supporting columns leads to the periodic reduction of H<sub>2</sub>SiO<sub>3</sub> concentration, which considerably reduces etch time and selectivity. The effects of temperature and H<sub>3</sub>PO<sub>4</sub> fraction in etchant are also evaluated, showing that a moderate temperature and H<sub>3</sub>PO<sub>4</sub> fraction can balance etch time, selectivity, and oxide redeposition. This work provides some useful knowledge that should serve to guide the optimal design of selective Si<sub>3</sub>N<sub>4</sub> etching in high-aspect-ratio 3D NAND structures.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123473"},"PeriodicalIF":4.3,"publicationDate":"2026-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075519","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2026-01-28DOI: 10.1016/j.ces.2026.123475
Elsayed M. AbouElleef , A.Z. El-Sonbati , M.A. Diab , Ahmed M. Eldesoky , Sh.M. Morgan
A new Schiff base compound derived from 4-aminoantipyrine and 2-hydroxynaphthaldehyde, namely (E)-4-(((2-hydroxynaphthalen-1-yl)methylene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (HL), was synthesized and explored as a corrosion inhibitor for copper in highly aggressive nitric acid media. Unlike previously reported inhibitors, the corrosion inhibition behavior of this compound in 2 M HNO3 has not been investigated before. The protective performance of HL was assessed using weight loss measurements alongside several electrochemical techniques, including potentiodynamic polarization, electrochemical impedance spectroscopy, and electrochemical frequency modulation. The results demonstrate that HL provides substantial corrosion protection even at very low concentrations, achieving an inhibition efficiency of 89.1% at 11 × 10−6 M. Electrochemical findings reveal that the inhibitor influences both anodic and cathodic reactions, indicating an inhibition behavior. Adsorption studies show that HL adsorbs strongly onto the copper surface and follows the Langmuir adsorption model, suggesting the formation of a stable protective layer. The inhibition mechanism was further clarified through quantum chemical calculations, which correlate the molecular electronic structure of HL with its high adsorption tendency and inhibition efficiency. The combined experimental and theoretical outcomes confirm that HL is an effective and environmentally benign candidate for copper corrosion protection in acidic environments.
以4-氨基安替比林和2-羟基萘乙醛为原料合成了一种新的希夫碱化合物（E)-4-（（2-羟基萘-1-基）亚甲基）氨基）-1,5-二甲基-2-苯基-1,2-二氢- 3h -吡唑-3-酮（HL），并对其作为铜在强腐蚀性硝酸介质中的缓蚀剂进行了研究。与先前报道的抑制剂不同，该化合物在2 M HNO3中的缓蚀行为尚未被研究过。通过失重测量和几种电化学技术（包括动电位极化、电化学阻抗谱和电化学调频）来评估HL的保护性能。结果表明，即使在非常低的浓度下，HL也能提供有效的腐蚀保护，在11 × 10 - 6 m的条件下，其缓蚀效率达到89.1%。电化学研究结果表明，HL对阳极和阴极反应都有影响，表明其具有缓蚀行为。吸附研究表明，HL在铜表面有较强的吸附，符合Langmuir吸附模型，形成了稳定的保护层。通过量子化学计算进一步阐明了HL的抑制机理，将其分子电子结构与其高吸附倾向和抑制效率联系起来。实验和理论结果相结合，证实了HL是一种有效的、环境友好的酸性环境铜腐蚀防护材料。
{"title":"Eco-friendly schiff base derived from 4-aminoantipyrine as an efficient inhibitor for copper corrosion in nitric acid media","authors":"Elsayed M. AbouElleef , A.Z. El-Sonbati , M.A. Diab , Ahmed M. Eldesoky , Sh.M. Morgan","doi":"10.1016/j.ces.2026.123475","DOIUrl":"10.1016/j.ces.2026.123475","url":null,"abstract":"<div><div>A new Schiff base compound derived from 4-aminoantipyrine and 2-hydroxynaphthaldehyde, namely (E)-4-(((2-hydroxynaphthalen-1-yl)methylene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (HL), was synthesized and explored as a corrosion inhibitor for copper in highly aggressive nitric acid media. Unlike previously reported inhibitors, the corrosion inhibition behavior of this compound in 2 M HNO<sub>3</sub> has not been investigated before. The protective performance of HL was assessed using weight loss measurements alongside several electrochemical techniques, including potentiodynamic polarization, electrochemical impedance spectroscopy, and electrochemical frequency modulation. The results demonstrate that HL provides substantial corrosion protection even at very low concentrations, achieving an inhibition efficiency of 89.1% at 11 × 10<sup>−6</sup> M. Electrochemical findings reveal that the inhibitor influences both anodic and cathodic reactions, indicating an inhibition behavior. Adsorption studies show that HL adsorbs strongly onto the copper surface and follows the Langmuir adsorption model, suggesting the formation of a stable protective layer. The inhibition mechanism was further clarified through quantum chemical calculations, which correlate the molecular electronic structure of HL with its high adsorption tendency and inhibition efficiency. The combined experimental and theoretical outcomes confirm that HL is an effective and environmentally benign candidate for copper corrosion protection in acidic environments.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123475"},"PeriodicalIF":4.3,"publicationDate":"2026-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2026-01-28DOI: 10.1016/j.ces.2026.123463
Rui Hong, Xiaobing Yu, Yansong Shen
The direct reduction shaft furnace (DR-SF) process is a key alternative technology for ironmaking decarbonisation, however, the in-furnace phenomena remain unclear. In this work, a two-dimensional axisymmetric steady-state SF model based on the two-fluid model (TFM) framework is developed and improved by considering reversible homogeneous reactions. It is validated against industrial plant data. Then, the simulation captures the key smelting behaviours, including the gas flow pattern, temperature field, and species distribution, as well as iron oxides reduction and carburisation processes. The cases with and without reversible homogeneous reactions are compared, indicating that neglecting reversible reactions may be misleading in predicting carbon content, with deviations exceeding 15%. Additionally, the effect of the flow rate at the cooling gas outlet (FR-CGO) on the SF internal state and DRI quality is studied and quantified. The simulation results show that (1) the FR-CGO increase suppresses the space available for its uniform upward flow, by 4.08% for every 1% increase in the proportion of FR-CGO to the flow rate at the cooling gas inlet (FR-CGI); (2) when 96% of cooling gas flows out from the cooling gas outlet, the gas flow pattern will be significantly altered, leading to mixing of the cooling gas and reducing gas, which is undesired and unfavourable for the cooling gas cycle system; and (3) the metallisation rate and carbon content of DRI can be regulated by adjusting the FR-CGO, with increasing by 0.94% and 0.21%, respectively, as the proportion of FR-CGO to FR-CGI rises by 1% from 86% to 95%. This study reports an improved cost-effective tool capable of studying the complex in-reactor behaviours and provide SF process optimisation, advancing low-carbon ironmaking.
{"title":"An improved CFD study of direct reduction shaft furnace for low-carbon ironmaking","authors":"Rui Hong, Xiaobing Yu, Yansong Shen","doi":"10.1016/j.ces.2026.123463","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123463","url":null,"abstract":"The direct reduction shaft furnace (DR-SF) process is a key alternative technology for ironmaking decarbonisation, however, the in-furnace phenomena remain unclear. In this work, a two-dimensional axisymmetric steady-state SF model based on the two-fluid model (TFM) framework is developed and improved by considering reversible homogeneous reactions. It is validated against industrial plant data. Then, the simulation captures the key smelting behaviours, including the gas flow pattern, temperature field, and species distribution, as well as iron oxides reduction and carburisation processes. The cases with and without reversible homogeneous reactions are compared, indicating that neglecting reversible reactions may be misleading in predicting carbon content, with deviations exceeding 15%. Additionally, the effect of the flow rate at the cooling gas outlet (FR-CGO) on the SF internal state and DRI quality is studied and quantified. The simulation results show that (1) the FR-CGO increase suppresses the space available for its uniform upward flow, by 4.08% for every 1% increase in the proportion of FR-CGO to the flow rate at the cooling gas inlet (FR-CGI); (2) when 96% of cooling gas flows out from the cooling gas outlet, the gas flow pattern will be significantly altered, leading to mixing of the cooling gas and reducing gas, which is undesired and unfavourable for the cooling gas cycle system; and (3) the metallisation rate and carbon content of DRI can be regulated by adjusting the FR-CGO, with increasing by 0.94% and 0.21%, respectively, as the proportion of FR-CGO to FR-CGI rises by 1% from 86% to 95%. This study reports an improved cost-effective tool capable of studying the complex in-reactor behaviours and provide SF process optimisation, advancing low-carbon ironmaking.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"37 1","pages":"123463"},"PeriodicalIF":4.7,"publicationDate":"2026-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146095542","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2026-01-28DOI: 10.1016/j.ces.2026.123474
Zaira I. González-Sánchez, Carlos Caro, Pedro Quaresma, Eulália Pereira, David Pozo
{"title":"Gold-iron oxide multicomponent nanoparticles differentially modulate TLR signaling in Microglia: a comparative study using primary and immortalized models","authors":"Zaira I. González-Sánchez, Carlos Caro, Pedro Quaresma, Eulália Pereira, David Pozo","doi":"10.1016/j.ces.2026.123474","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123474","url":null,"abstract":"","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"76 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146071675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2026-01-28DOI: 10.1016/j.ces.2026.123435
J. Manthey, M. Guesmi, H. Mehdipour, S. Unz, M. Beckmann
{"title":"Experimental investigation of supersaturation decay induced by bubble evolution in a pipe flow","authors":"J. Manthey, M. Guesmi, H. Mehdipour, S. Unz, M. Beckmann","doi":"10.1016/j.ces.2026.123435","DOIUrl":"https://doi.org/10.1016/j.ces.2026.123435","url":null,"abstract":"","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"2 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2026-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146071901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2026-01-27DOI: 10.1016/j.ces.2026.123464
Kefan Chen , Bingwen Hu , Jialiang Wu , Gang Cheng , Wenju Zhang , Zhipan Wen
Photocatalytic elimination of antibiotic residues in wastewater offers a promising way to address the issue of environmental crisis. In this study, a simple solvothermal method was employed to simultaneously involve copper and oxygen vacancies into brookite TiO2 for obtaining Cu@TiO2-x photocatalysts. With composition and structure confirmation through different characterization techniques, the enhanced photocatalytic performance of the Cu@TiO2-x was evaluated towards the degradation of Ciprofloxacin (CIP). The kinetic rate constant of 0.6Cu@TiO2-x sample is 1.83 and 1.48 times higher than that of TiO2 and TiO2-x, respectively. The photo/electrochemical measurements demonstrated that simultaneously introducing Cu and oxygen vacancy could improve the light absorption and photoinduced charge migration, facilitating the generation of more active species and the following CIP degradation. The radical trapping experiments revealed that e- and ·O2– were the main active radical during CIP degradation. The degradation pathway was inferred by HRMS, and the conducted toxicity prediction and bean seedling experiments showed that the degradation intermediate products had low ecological toxicity.
{"title":"Oxygen vacancy/Cu NPs synergically assists brookite TiO2/photo-driven antibiotic removal: High photocatalytic activity with a low environmental effect","authors":"Kefan Chen , Bingwen Hu , Jialiang Wu , Gang Cheng , Wenju Zhang , Zhipan Wen","doi":"10.1016/j.ces.2026.123464","DOIUrl":"10.1016/j.ces.2026.123464","url":null,"abstract":"<div><div>Photocatalytic elimination of antibiotic residues in wastewater offers a promising way to address the issue of environmental crisis. In this study, a simple solvothermal method was employed to simultaneously involve copper and oxygen vacancies into brookite TiO<sub>2</sub> for obtaining Cu@TiO<sub>2-x</sub> photocatalysts. With composition and structure confirmation through different characterization techniques, the enhanced photocatalytic performance of the Cu@TiO<sub>2-x</sub> was evaluated towards the degradation of Ciprofloxacin (CIP). The kinetic rate constant of 0.6Cu@TiO<sub>2-x</sub> sample is 1.83 and 1.48 times higher than that of TiO<sub>2</sub> and TiO<sub>2-x</sub>, respectively. The photo/electrochemical measurements demonstrated that simultaneously introducing Cu and oxygen vacancy could improve the light absorption and photoinduced charge migration, facilitating the generation of more active species and the following CIP degradation. The radical trapping experiments revealed that e<sup>-</sup> and ·O<sub>2</sub><sup>–</sup> were the main active radical during CIP degradation. The degradation pathway was inferred by HRMS, and the conducted toxicity prediction and bean seedling experiments showed that the degradation intermediate products had low ecological toxicity.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123464"},"PeriodicalIF":4.3,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075562","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 : 2026-01-27DOI: 10.1016/j.ces.2026.123401
Jiaxi Chen , Jing Liu , Yihe Zhang, Junzhi Yi, Shuo Zhao, Jiangbin Zhao, Na Zhang
This study addresses the scientific challenges of unstable ion co-release and pH fluctuation in conventional mineralization materials by investigating the synergistic mechanisms of gradient formulation and multi-method modification. A strontium (Sr)- and metasilicic acid (H2SiO3)-enriched mineral composite was designed via gradient mass ratios of Sr-rich minerals (celestite, dolomite) and silicate-rich minerals (maifan stone, zeolite, etc.) (Sr:SiO32− = 1:2 to 1:12). Mineral surface modification (mechanical/thermal/acid/salt treatments) was employed to regulate surface properties (specific surface area, surface charge), and the underlying mechanism was clarified via XRD, BET, and XPS characterizations. Static/dynamic dissolution tests combined with kinetic modeling revealed that gradient ratios (1:4, 1:6, 1:12) achieved synergistic release of Sr2+ (>0.2 mg/L) and H2SiO3 (up to 34.8% enhancement) by matching dissolution rates of different minerals. The pH buffering mechanism was quantified: CO32− from dolomite and amphoteric Al3+ from maifan stone synergistically maintained pH at 7.0–8.9 without external additives. Composite cartridges (minerals/activated carbon/UHMWPE = 5:7:8) exhibited compressive strength of 4.24 MPa, and 1000-L continuous flow tests confirmed stable release (Sr2+ ≥0.65 mg/L, H2SiO3 ≥0.33 mg/L) due to sustained mineral dissolution, which is validated by SEM-EDS and BET. Hygienic safety compliance (GB 8537-2022) and favorable sensory acceptance (96.15%) were achieved as indirect evidence of mechanism effectiveness. This work reveals the gradient formulation-regulated ion co-release mechanism and multi-mineral pH buffering synergy, providing a scientific paradigm for the design of functional mineral materials for drinking water mineralization.
{"title":"Gradient-designed mineral composite cartridge for stable strontium/metasilicic acid co-release in continuous-flow drinking water systems","authors":"Jiaxi Chen , Jing Liu , Yihe Zhang, Junzhi Yi, Shuo Zhao, Jiangbin Zhao, Na Zhang","doi":"10.1016/j.ces.2026.123401","DOIUrl":"10.1016/j.ces.2026.123401","url":null,"abstract":"<div><div>This study addresses the scientific challenges of unstable ion co-release and pH fluctuation in conventional mineralization materials by investigating the synergistic mechanisms of gradient formulation and multi-method modification. A strontium (Sr)- and metasilicic acid (H<sub>2</sub>SiO<sub>3</sub>)-enriched mineral composite was designed via gradient mass ratios of Sr-rich minerals (celestite, dolomite) and silicate-rich minerals (maifan stone, zeolite, etc.) (Sr:SiO<sub>3</sub><sup>2−</sup> = 1:2 to 1:12). Mineral surface modification (mechanical/thermal/acid/salt treatments) was employed to regulate surface properties (specific surface area, surface charge), and the underlying mechanism was clarified via XRD, BET, and XPS characterizations. Static/dynamic dissolution tests combined with kinetic modeling revealed that gradient ratios (1:4, 1:6, 1:12) achieved synergistic release of Sr<sup>2+</sup> (>0.2 mg/L) and H<sub>2</sub>SiO<sub>3</sub> (up to 34.8% enhancement) by matching dissolution rates of different minerals. The pH buffering mechanism was quantified: CO<sub>3</sub><sup>2−</sup> from dolomite and amphoteric Al<sup>3+</sup> from maifan stone synergistically maintained pH at 7.0–8.9 without external additives. Composite cartridges (minerals/activated carbon/UHMWPE = 5:7:8) exhibited compressive strength of 4.24 MPa, and 1000-L continuous flow tests confirmed stable release (Sr<sup>2+</sup> ≥0.65 mg/L, H<sub>2</sub>SiO<sub>3</sub> ≥0.33 mg/L) due to sustained mineral dissolution, which is validated by SEM-EDS and BET. Hygienic safety compliance (GB 8537-2022) and favorable sensory acceptance (96.15%) were achieved as indirect evidence of mechanism effectiveness. This work reveals the gradient formulation-regulated ion co-release mechanism and multi-mineral pH buffering synergy, providing a scientific paradigm for the design of functional mineral materials for drinking water mineralization.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"325 ","pages":"Article 123401"},"PeriodicalIF":4.3,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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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