Chemical Engineering Research & Design最新文献

{"title":"Development and optimization of LDH/alginate composites for azo dye adsorption: Experimental design, kinetics, and AI-based modeling","authors":"Maria Eduarda dos Santos Ribeiro da Silva,&nbsp;Murielk Sebrian Valvassore,&nbsp;Ana Caroline Raimundini Aranha,&nbsp;Sirlei Marques Paschoal,&nbsp;Natália Dolfini,&nbsp;Sérgio Henrique Bernardo de Faria,&nbsp;Wardleison Martins Moreira","doi":"10.1016/j.cherd.2026.09.047","DOIUrl":"10.1016/j.cherd.2026.09.047","url":null,"abstract":"<div><div>This study reports the synthesis, optimization, and modeling of layered double hydroxide (LDH)/alginate composite beads for the adsorption of Remazol Black B dye from aqueous solutions. A full factorial design evaluated the effects of LDH synthesis method, LDH loading, and drying technique. Under the factorial-design conditions (20 mg adsorbent, 50 mL solution, 50 mg L⁻¹ dye), the optimized composite, containing 10% LDH synthesized by Method 1 and freeze-dried, achieved 31.8% dye removal and an adsorption capacity of 47.6 mg g⁻¹ . Subsequent dosage experiments showed removal efficiencies close to 100% at higher adsorbent dosages, whereas the highest experimental adsorption capacity at the selected standard dosage was 49.21 mg g⁻¹ . The optimum practical pH was approximately 5, with a composite pHₚzc of 7.98. Kinetic modeling showed that the pseudo-second-order, Elovich, and general-order models provided the best statistical descriptions (R² = 0.977–1.000; RMSE = 0.671–6.11 mg g⁻¹), while the fractional-order model also reproduced the experimental kinetics well (R² = 0.972–0.998; RMSE = 0.843–6.76 mg g⁻¹) and represented non-ideal transport behavior. Equilibrium data were best fitted by the liquid-phase BET model (R² = 0.9889; RMSE = 4.122). Physics-Informed Neural Networks (PINNs) provided complementary fits to the same datasets. Regeneration with 50% ethanol recovered 27.23% of the adsorbed dye after 168 h, indicating limited reusability. Overall, the results demonstrate the potential of LDH/alginate beads while highlighting the need for shorter-contact-time and continuous-flow studies before process-scale application.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"234 ","pages":"Pages 894-914"},"PeriodicalIF":4.0,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149142580","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}

{"title":"Synergistic adsorption-photodegradation of crystal violet and methylene blue in water by ZnCl₂-modified almond shell biochar: Mechanism and DFT calculations","authors":"Zhiyao Qu,&nbsp;Donghui Wang,&nbsp;Jing Wu,&nbsp;Keqi Hu,&nbsp;Yanqin Chen,&nbsp;Bin You","doi":"10.1016/j.cherd.2026.09.059","DOIUrl":"10.1016/j.cherd.2026.09.059","url":null,"abstract":"<div><div>In this study, ZnCl₂-modified biochar (Zn-BC) was synthesized from almond shells for the adsorption–photodegradation of crystal violet (CV) and methylene blue (MB). The bandgap of Zn-BC decreased from 3.08 eV to 2.95 eV. Under optimized conditions, dark adsorption equilibrium within about 60 min achieved removal rates of 36.7% for CV and 44.5% for MB. Subsequent six-hour light irradiation raised total removal to 99.2% for CV and 84.6% for MB, with photocatalysis contributing 62.5% and 40.1%, respectively. SEM, FT-IR, and XPS revealed that hydroxyl groups, ZnO, and oxygen-containing functional groups drove MB degradation via radical generation, charge separation, and electron transfer. After five cycles, Zn-BC retained 94.1% and 73.9% efficiency for CV and MB, respectively. DFT calculations validated experimental characterizations. This work advances Zn-BC application in wastewater treatment and provides a feasible approach for removing cationic dyes.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"234 ","pages":"Pages 1032-1049"},"PeriodicalIF":4.0,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149142655","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}

{"title":"Thermal wave dynamics and switching optimization in reverse-flow VAM oxidation","authors":"Xiaohang Qu,&nbsp;Pengjiang Guo,&nbsp;Junrui Shi,&nbsp;Xiaoni Qi","doi":"10.1016/j.cherd.2026.09.052","DOIUrl":"10.1016/j.cherd.2026.09.052","url":null,"abstract":"<div><div>Coal mine ventilation air methane (0.1–1.0 vol%) is a major greenhouse gas source that conventional combustion cannot mitigate due to its ultra-lean concentration. Thermal reverse-flow reactors offer a promising autothermal solution, yet the quantitative relationship between operating parameters and internal thermal wave dynamics remains insufficiently understood. This study addresses this gap through a combined numerical and experimental investigation of a non-catalytic reverse-flow reactor packed with honeycomb ceramic monoliths. A one-dimensional heterogeneous computational fluid dynamics model incorporating temperature-dependent properties and methane oxidation kinetics was developed and validated against experimental measurements, achieving peak temperature predictions within 5% of measured values. Unlike prior studies that treat the switching cycle as a fixed parameter, this work systematically varies it as an independent control variable from 50 to 300 s. Results reveal that the switching cycle governs both the width of the high-temperature zone (expanding from 0.4 m to 1.4 m) and methane conversion, with an optimal cycle of 150–180 s achieving approximately 98% conversion. A thermal wave propagation velocity is quantitatively defined for the first time in this reactor configuration, yielding a semi-empirical correlation: the wave velocity scales with inlet velocity to the power 0.42, methane concentration to the power 0.31, and switching cycle to the power −0.68. Global sensitivity analysis identifies inlet methane concentration as the dominant factor controlling peak temperature (sensitivity index 0.62) and switching cycle as the primary controller of wave velocity (sensitivity index 0.54). A two-dimensional operating map delineates the safe autothermal region, bounded by extinction at 0.0625 m·vol%/s and overheating at 1300°C. A feedforward-feedback control strategy based on real-time thermal wave tracking reduces peak location variance by a factor of five under fluctuating inlet conditions. These findings provide a quantitative framework for the design and intelligent operation of industrial-scale reactors for methane mitigation.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"234 ","pages":"Pages 930-943"},"PeriodicalIF":4.0,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149142574","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}

{"title":"Celebrating the career of Mojtaba Ghadiri – Editorial","authors":"Colin Hare","doi":"10.1016/j.cherd.2026.09.053","DOIUrl":"10.1016/j.cherd.2026.09.053","url":null,"abstract":"","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"234 ","pages":"Pages 956-957"},"PeriodicalIF":4.0,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149142571","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}

{"title":"Enhanced catalytic degradation of Cl- and S-containing VOCs via elemental-doped FeWO4 catalysts","authors":"Hanyun Liu,&nbsp;Songlin Wang,&nbsp;Hongcheng Shan,&nbsp;Guanghui Feng,&nbsp;Qilin Cheng,&nbsp;Xiaolin Guo,&nbsp;Keer Tan,&nbsp;Yishuo Dong,&nbsp;Linjun Shao,&nbsp;Peng Yang","doi":"10.1016/j.cherd.2026.09.057","DOIUrl":"10.1016/j.cherd.2026.09.057","url":null,"abstract":"<div><div>Efficient treatment of volatile organic compounds (VOCs) continues to be a major obstacle in the field of environmental catalysis, especially for industrial waste gas emission control. In this study, FeWO₄ was modified by element doping strategy through an improved sol-gel method, and the resulting Fe-W-M-O catalysts (M=Cu, Si, Nb, Ce, Ti or Mn) were applied to catalytic degradation of typical VOCs containing Cl and S element (such as toluene, chlorobenzene, 2,5-dimethylthiophene). The results demonstrated that Cu, Nb or Ti element doping enhanced the low-temperature activity of catalyst through strong interactions between ions, but increased by-product formation. Ce or Mn element doping exhibited synergistic effects yet suffered performance loss at elevated temperatures. Unlike metallic dopants, non-metallic Si doping formed FeWO₄-SiO₂ composite oxide (FeWSiO) and exhibited distinct mesoporous structures. Its specific surface area reached 67.4 m²/g, which was twice that of FeWO₄. The FeWSiO catalyst achieved 90% conversion of toluene and chlorobenzene at 300 and 330 °C, respectively, which were 35 and 28 °C lower than those on FeWO₄. Furthermore, FeWSiO demonstrated excellent stability and resistance to Cl and S poisoning in tolerance test. This work offers new insights for designing high-efficiency catalytic materials to completely degrade the Cl- and S-containing VOCs.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"234 ","pages":"Pages 990-1001"},"PeriodicalIF":4.0,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149142654","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}

{"title":"Effect of feed flow rate on hydrodynamics and local permeation in a zeolite membrane module for CO2/CH4 Separation: A 3D CFD Study","authors":"Adriano P. Rosa,&nbsp;Braulio G. Pimenta,&nbsp;Alysson M.A. Silva","doi":"10.1016/j.cherd.2026.09.049","DOIUrl":"10.1016/j.cherd.2026.09.049","url":null,"abstract":"<div><div>The separation of CO₂ from CH₄ is important for natural gas purification and biogas upgrading. In this work, three-dimensional CFD simulations are used to analyze hydrodynamics and local permeation in a laboratory-scale zeolite module for CO₂/CH₄ separation under different feed flow rates. The complete shell-and-tube geometry is represented in OpenFOAM, and membrane transport is described using apparent permeance values derived from mixed-gas experimental data. Thus, the model is used to interpret internal module behavior rather than to predict intrinsic membrane properties. The simulations reproduce the experimental trends for retentate composition and permeate CO₂ flow rate. The flow field is strongly non-uniform, and the streamline-based permeation probability in the inner inlet region decreases from 100% to 58% as feed flow rate increases. A CO₂ concentration polarization indicator reaches about 12% at high flow rate and 8% at low flow rate. The local axial distribution of CO₂ permeation is also strongly affected by the operating condition: at low feed flow rate, the first tenth of the membrane contributes about five times more CO₂ permeation than the last tenth. These results highlight how spatially resolved CFD can clarify the coupling between flow organization, CO₂ depletion and local permeation in tubular zeolite modules.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"234 ","pages":"Pages 979-989"},"PeriodicalIF":4.0,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149142572","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"CFD design of the unit cell of a prismatic mesostructured reactor for intensified secondary flow","authors":"Isabel S.O. Barbosa,&nbsp;M. Teresa Oliveira,&nbsp;Margarida S.C.A. Brito,&nbsp;Cláudia G. Silva,&nbsp;Ricardo J. Santos","doi":"10.1016/j.cherd.2026.09.055","DOIUrl":"10.1016/j.cherd.2026.09.055","url":null,"abstract":"<div><div>In this study, an innovative prismatic unit-cell configuration for a mesostructured reactor, of particular interest for heterogeneous catalysis, is presented. The cell’s performance is evaluated through computational fluid dynamics (CFD) simulations, focusing on vorticity and velocity profiles along its length. A parametric evaluation of key geometric dimensions, such as the height (<em>D</em>) and width (<em>W</em>) of the main body, was performed to maximise effective mixing. Among the tested geometries, the D2W0.5 configuration showed the highest vorticity magnitude, generating stronger counter-rotating Dean-like vortices that significantly enhanced the secondary flow in the cell. Analysis of the flow at Reynolds numbers ranging from 1 to 1000 reveals that, even at low Re values, the cell’s design induces laminar enhanced secondary flow, increasing contact among fluid elements through rotational flow patterns. This results in improved fluid homogenisation and efficient mixing, both crucial characteristics for small-scale reactors aimed at photocatalytic applications.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"234 ","pages":"Pages 1050-1067"},"PeriodicalIF":4.0,"publicationDate":"2026-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149142573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An Ergun-based model for estimating pressure drop buildup from fines deposition during hydrotreating of bitumen-derived gas oil","authors":"Simon Kwao,&nbsp;Sundaramurthy Vedachalam,&nbsp;Ajay K. Dalai,&nbsp;John Adjaye","doi":"10.1016/j.cherd.2026.08.062","DOIUrl":"10.1016/j.cherd.2026.08.062","url":null,"abstract":"<div><div>Hydrotreating of bitumen-derived gas oils is essential for producing clean fuels, but the process is challenged by fines deposition, which leads to progressive pressure drop buildup and premature reactor shutdown. Pressure drop correlations can serve as valuable tools for anticipating such buildups. However, existing correlations, including the Ergun equation and its two-phase extensions, do not account for the hydrodynamic effects of fines deposition, thereby limiting their applicability. In this study, an Ergun-based model was developed to predict pressure drop during fines deposition. The model integrates a two-phase multiplier with a time-dependent fines deposition multiplier, both expressed as functions of operating conditions and packing properties. Model coefficients were estimated via non-linear regression using experimental data spanning temperatures of 350–390 °C, gas velocities of 0.03–0.10 m/s, packing sizes of 2.1–2.7 mm and fines sizes of 0.2–20 µm. The integrated model demonstrated strong predictive capability across the examined range of conditions. Sensitivity analysis revealed that fines size had the strongest individual influence on pressure drop buildup, whereas gas velocity and temperature dominated when interaction effects were considered. The resulting framework provides a predictive tool for estimating pressure drop during fines deposition and offers valuable insights for mitigation strategies when processing fines-laden oil feeds.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"233 ","pages":"Pages 911-921"},"PeriodicalIF":4.0,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148936179","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Astrochemical engineering – an opportunity for chemical engineering","authors":"Jens Friedland","doi":"10.1016/j.cherd.2026.08.046","DOIUrl":"10.1016/j.cherd.2026.08.046","url":null,"abstract":"<div><div>Astrochemical Engineering is without any doubt a new subdiscipline in Chemical Engineering and focuses on transforming materials in space environments (spacecrafts, stations on planets, moons and celestial bodies). Chemical processes in space will have different conditions and thus adjustment of established terrestrial processes or the development of new processes is needed. Besides the obvious differences between the conditions on Earth and in space, the question arises if Astrochemical Engineering can contribute to the development of the core discipline. Therefore, specific challenges from the methodological point of view are analyzed in this contribution in the light of first-of-a-kind projects for process development on Earth and beyond Earth. Comparable challenges are identified in the context of paradigms, namely circularity, sustainability, and as a result of first-of-a-kind projects with the attributes uncertainty and complexity. The methodological challenges have the potential to drive development in the core discipline, and as well have outreach in the interdisciplinary field of Astrochemical Engineering. As a countermeasure to uncertainty and complexity, this paper presents a holistic approach in symbiosis with Systems Engineering to enhance process tolerance and flexibility. It identifies anticipated fields where this methodology yields benefits for both Chemical Engineering applications, on Earth and beyond Earth.</div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"233 ","pages":"Pages 848-859"},"PeriodicalIF":4.0,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148936184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"System-level design and thermal operability assessment of an onboard NH3 cracking process for NH3–H2 fuelled aeroengines","authors":"Siyu Guo,&nbsp;Sida Chai,&nbsp;Haiyang Jiang,&nbsp;Ziheng Zhao,&nbsp;Qiushi Hua,&nbsp;Mehmet Mercangöz","doi":"10.1016/j.cherd.2026.08.031","DOIUrl":"10.1016/j.cherd.2026.08.031","url":null,"abstract":"<div><div><span><math><msub><mrow><mi>NH</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> has the potential to be used as a chemical storage medium for <span><math><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> as a carbon-free aviation fuel. This study develops and evaluates a compact onboard <span><math><msub><mrow><mi>NH</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> cracking process that integrates a multitubular catalytic membrane reactor with a heat-exchanger network (HEN) to enable autothermal steady-state operation. Liquid <span><math><msub><mrow><mi>NH</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> is pressurised to approx. 30 bar, vaporised, and heated to approx. 673 K prior to decomposition. The membrane reactor is modelled in Aspen HYSYS using a segmented plug-flow/separation representation to capture reaction and <span><math><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> permeation. Sensible heat from <span><math><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> and nitrogen product streams is recovered within the HEN to reduce pretreatment duty, while heat for <span><math><msub><mrow><mi>NH</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> evaporation and the endothermic cracking reaction is supplied by controlled combustion of a small fraction of produced <span><math><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> and unreacted <span><math><msub><mrow><mi>NH</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span>. Results indicate the system could achieve <span><math><msub><mrow><mi>NH</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> conversion above 90% in both take-off and cruising scenarios. Approximately 55% of the pretreatment thermal demand is met through internal heat recovery, with this fraction remaining constant across both operating cases. Under the take-off assumptions, the system processes up to approx. 10,300 <span><math><mrow><mi>k</mi><mi>g</mi><mo>.</mo><msup><mrow><mi>h</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> of <span><math><msub><mrow><mi>NH</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span>. The study proposes a conceptual onboard <span><math><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> production process via <span><math><msub><mrow><mi>NH</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> decomposition, demonstrating process scalability across two examined cases and providing a preliminary quantitative basis for further development of onboard <span><math><msub><mrow><mi>NH</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> cracking systems for aviation.<span><span>¹</span></span></div></div>","PeriodicalId":10019,"journal":{"name":"Chemical Engineering Research & Design","volume":"233 ","pages":"Pages 882-897"},"PeriodicalIF":4.0,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148952570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}