Industrial & Engineering Chemistry Research最新文献

{"title":"Computational Fluid\u0000Dynamics Modeling of Bubble Column\u0000Reactors: Review","authors":"Sarang G. Tamhankar,Channamallikarjun S. Mathpati,Jyeshtharaj B. Joshi","doi":"10.1021/acs.iecr.6c03325","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c03325","url":null,"abstract":"Abstract Bubble column reactors are essential equipment in the process industries, with a wide range of applications, but their hydrodynamics and design are very complex. For the past five decades, researchers and industry have relied on Computational Fluid Dynamics (CFD) to predict the local hydrodynamics of multiphase reactors, developing predictive tools capable of capturing the complex gas–liquid interactions occurring within them. Conventional design practices are primarily based on empirical and semi-empirical correlations that provide global quantities of design parameters, including gas holdup, interfacial area, mass and heat transfer coefficients, etc. These correlations depend on the operating parameters and gas–liquid systems for which they were developed, limiting their general applicability and making CFD an increasingly important tool for understanding the behavior in bubble columns. A large body of literature has been analyzed in this review to cover state-of-the-art modeling approaches. Following an introduction to the history of bubble columns, scale-up challenges, and operating flow regimes, the discussion then transitions to modeling methodologies, including the algebraic slip mixture model, the Eulerian–Lagrangian and Eulerian–Eulerian frameworks. Particular attention is given to interphase momentum transfer, including the drag force (with swarm correction), lift force, virtual mass force, turbulent dispersion force, and wall lubrication force. The significance of turbulence modeling is also considered through Reynolds-Averaged Navier–Stokes (RANS), Large Eddy Simulation (LES), Reynolds Stress Model (RSM), and formulation methodologies of bubble-induced turbulence. Population Balance Modeling (PBM) is examined as a significant tool for the prediction of bubble size distribution and integrating it with CFD through bubble breakup and coalescence kernels. Numerical factors affecting the simulation’s predictive capabilities, including dimensionality, grid resolution, discretization methodologies, and transient solution strategies, are also taken into account. Numerical investigations reported in the literature over the past 25 years have been examined, including various model configurations, their predictive capabilities, and their limitations. A clear agreement between simulated results and the operation of real bubble columns, particularly through comparisons of gas holdup, velocity profiles, bubble size distribution, mixing, heat transfer, and mass transfer, has been established. The review shows that CFD has become a powerful tool for bubble column analysis but is still limited by closure-model uncertainty, scale dependence, and the need for systematic validation under industrially relevant conditions.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"30 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209992","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":"K2CO3-Promoted CuCl Catalyst\u0000for the Direct Synthesis of Trimethoxysilane from Si and CH3OH","authors":"Yuenan Li,Yongxia Zhu,Jiajian Gao,Lili Zhang,Ziyi Zhong,Fabing Su","doi":"10.1021/acs.iecr.6c02937","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02937","url":null,"abstract":"Abstract CuCl is the most widely used Cu-based catalyst for the direct synthesis of trimethoxysilane (HSi(OCH3)3, M3) from Si and CH3OH. However, achieving higher Si conversion and M3 selectivity over CuCl remains a challenge. In this study, we developed a K2CO3-promoted CuCl catalyst (K2CO3–CuCl), prepared via ball milling, which demonstrated a notably high M3 selectivity (92.6%) and Si conversion (77.3%) at 240 °C. This performance exceeded that of CuCl without a promoter under the same conditions. In the ball-milled K2CO3–CuCl catalyst, the promoter helps preserve low-valence Cu species, facilitating the formation of the key Cu3Si active phase during high-temperature activation. In the presence of methanol (CH3OH), a K3Cu5O4 composite oxide was generated, suppressing aggregation of active components and further enhancing catalytic performance. K2CO3 contributed to redox interconversion during the reaction. The K2CO3-containing environment helped preserve or regenerate Cu(I)-containing species. Additionally, K2CO3 neutralized the byproduct hydrogen chloride (HCl), helping to prevent catalyst poisoning. These findings provide deeper insight into the reaction mechanism and into the rational design of more efficient catalysts.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"13 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209997","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":"Continuous Production\u0000of High-Purity NaHCO3 via Carbonation of NaOH: Thermodynamic\u0000Analysis and Two-Stage Reactor\u0000Design","authors":"Jihwan Park,Sangwon Kim,Kyung Tae Park,Ji Chul Jung","doi":"10.1021/acs.iecr.6c03191","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c03191","url":null,"abstract":"Abstract This study established a high-purity continuous production system for NaHCO3 via NaOH carbonation. Using simulated flue gas containing CO2 and NaOH solutions, the reaction mechanism was elucidated through real-time monitoring of pH and electrical conductivity, revealing four distinct reaction stages. Evaluation of reaction parameters and thermodynamic analysis using the Na2CO3–NaHCO3–H2O ternary phase diagram revealed that NaOH concentrations of 20 wt % and above induce metastable byproducts such as Trona and Na2CO3, thereby degrading the purity of the NaHCO3 product. Conversely, a concentration range of 10–15 wt % was identified as the favorable regime for selectively precipitating pure NaHCO3. Based on these findings, a continuous production system consisting of two reactors in series was designed to address the kinetic disparity between the rapid carbonate formation (Stage 1) and the slower bicarbonate formation and crystallization (Stages 2–4). Under the selected conditions of 15 wt % NaOH at 25 °C, the continuous process achieved stable steady-state operation, yielding high-purity NaHCO3 with a production capacity of 0.72 kg h–1 corresponding to a volumetric productivity of 0.36 kg L–1 h–1 based on the total 2 L liquid volume of the two-stage reactor system. This study not only provides theoretical insights into the byproduct formation mechanism but also demonstrates the feasibility of industrial-scale utilization of CO2 for producing high-value carbonate minerals.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"42 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149210239","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":"Accurate and Interpretable\u0000Prediction of CO2 Solubility in Physical Absorbents Based\u0000on Sequential Models","authors":"Yijia Shao,Lei Wang,Ruxing Gao,KiWon Jun,Chundong Zhang","doi":"10.1021/acs.iecr.6c02829","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02829","url":null,"abstract":"Abstract Methanol-based physical absorption processes for industrial decarbonization usually require harsh low-temperature conditions, highlighting the need for screening efficient absorbents under mild conditions. Machine learning has accelerated solvent screening; however, challenges in prediction accuracy and interpretability still remain. To this end, sequential models (RNN and GRU) were developed by treating the temperature and pressure as ordered inputs to capture the thermodynamic dependence of CO2 solubility. Compared with baseline models (multilayer perceptron (MLP) and XGBoost), the sequential models exhibit excellent performance in the high-CO2 solubility region, particularly the GRU model, which achieved a high R2 of 0.9866. To better understand the structure governing CO2 solubility, Shapley additive explanation (SHAP) analysis based on molecular descriptor (MD) and group contribution (GC) representations was conducted, which revealed negative contributions from hydroxyl groups and positive effects from carbonyl groups and ether bonds. Furthermore, we identified several promising absorbents (e.g., methyl acetate, dimethoxyethane, and acetylacetone) under relatively mild conditions, providing a reliable framework for absorbent screening.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"51 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149210000","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":"Prediction of CO2 Solubility in Deep Eutectic\u0000Solvents Using Machine Learning with Compact σ-Profile-Derived\u0000Descriptors","authors":"Ying-Jung Chen,Tzu-Hsuan Fu,Chieh-Ming Hsieh","doi":"10.1021/acs.iecr.6c02354","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02354","url":null,"abstract":"Abstract Deep eutectic solvents (DESs) are promising for CO2 capture, yet rapid screening remains challenging because of their chemical diversity. This study develops an interpretable machine learning framework integrating experimental conditions with compact molecular descriptors derived from COSMO solvation calculations and the resulting σ-profiles. A data set of 2,398 CO2 solubility measurements across 114 unique DESs was used to develop tree-based machine learning models. XGBoost achieved the highest testing accuracy (R2 = 0.990, RMSE = 0.070, MAE = 0.043, AARD = 10.05%) using only nine input features. Benchmark comparisons showed performance comparable to or better than models using full σ-profiles or larger feature sets. SHAP analysis identified pressure as the dominant predictor and highlighted contributions from molecular geometry and hydrogen-bonding-related descriptors. The proposed framework therefore provides an accurate, efficient, and interpretable approach for screening DESs within chemically related design spaces and supports future data-driven solvent design.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"33 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149210001","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":"Thermodynamic Insights and Multiobjective Optimization\u0000for Toluene/Acetonitrile/Hexane Ternary System under Varying Feed\u0000Compositions","authors":"Yuchen Zhao,Shuang Yang,Jinlong Li,Qian Yang,Qing Ye","doi":"10.1021/acs.iecr.6c03775","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c03775","url":null,"abstract":"Abstract This work explores the separation processes for toluene/acetonitrile/hexane (Serafimov class 2.0–2b-B) in the full concentration range. While previous studies on class 2.0–2b-B systems primarily examined fixed feed compositions or relied on single conventional configurations, different heterogeneous azeotropic separation processes of toluene/acetonitrile/hexane mixtures under different feed compositions are studied in this work. The feed region is divided into two blocks by a line connecting the unstable node with the lowest temperature and the stable node with the highest temperature. Consequently, with the feed located to the right of line AC, the heterogeneous azeotropic distillation with direct separation process (HAD-DS) is proposed. In contrast, with the feed located to the left, conventional heterogeneous azeotropic distillation process (HAD-CON), HAD process with partial HEX reflux (HAD-PHR), and HAD process with partial OH reflux (HAD–OHR) are proposed. Subsequently, a multiobjective optimization algorithm and TOPSIS method are employed to minimize TAC, CO2 emissions, and exergy loss. When the feed composition is situated to the right side of the AC line and the feed composition is 0.4 HEX/0.4 TL/0.2 ACN, the TAC of the optimized HAD-DS process is 4.59 × 105 $/y, exergy loss is 343.80 kW, and CO2 emission is 457.96 kg/h. When the feed composition is situated to left and the feed composition is 0.3 HEX/0.4 TL/0.3 ACN. Compared with HAD-CON, HAD–OHR process reduces TAC, CO2 emissions and exergy loss by 34.51%, 39.53% and 41.56%, respectively.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"4 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149210003","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":"Suppressing Methane\u0000Formation in CO2 Hydrogenation\u0000to Olefins over Ag-Promoted Na–Fe Catalyst","authors":"Wei Fang,Yinghai Ma,Yongze Zhang,Yanbin Yuan,Baojie Wang,Yanfei Wang,Huanlai Liu,Lujie Liu,Jinbo Zhou,Hangjie Li","doi":"10.1021/acs.iecr.6c03732","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c03732","url":null,"abstract":"Abstract Methane formation remains a major selectivity loss in Fe-based CO2 hydrogenation to olefins, particularly at moderate-to-high CO2 conversion. Here, Ag was introduced into Na-promoted Fe catalysts to regulate the modified Fischer–Tropsch pathway. The effect strongly depended on the mode of Ag incorporation. Fe–Ag coprecipitation followed by Na impregnation provided a better balance between CO2 conversion and CH4 suppression than Ag impregnation. At 320 °C, 2.0 MPa, H2/CO2 = 3, and 4320 mL gcat–1 h–1, Na-FeAg-CP-1 reached 43.1% CO2 conversion and 9.0% CO selectivity; the CO-free hydrocarbon distribution contained 7.7% CH4, while the C2–4 and C5+ fraction reached 34.2% and 58.1% with an olefin/paraffin ratio of 8.6. H2-TPR and in situ/ex situ XRD show that Ag promotes Fe reduction and changes the subsequent oxide-carbide evolution. H2-TPD and C3H6 pulse hydrogenation further indicate modified hydrogen adsorption and weaker secondary olefin hydrogenation after Ag addition. These results show that Ag can suppress methane formation without sacrificing CO2 conversion by regulating Fe phase evolution and hydrogenation behavior.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"192 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149210506","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":"Continuous-Flow\u0000Synthesis of Diisopropyl Xanthogen\u0000Disulfide with a Coiled Microreactor","authors":"Wan-Jun Qin,Huan Yang,Xing-Jian Li,Xiao Wang","doi":"10.1021/acs.iecr.6c02769","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c02769","url":null,"abstract":"Abstract Diisopropyl xanthogen disulfide (DIP) is an industrially important fine chemical, for which efficient continuous-flow synthesis remains desirable. In this work, a continuous-flow process for DIP synthesis using potassium persulfate as an oxidant was developed in a coiled microreactor. Compared with batch operation, the continuous-flow process achieved a comparable DIP yield within 7.8 min rather than 30 min, with a nearly 2-fold increase in the space-time yield. Comparison with a split-and-recombine microreactor, together with computational fluid dynamics analysis, showed distinct transport characteristics between the two reactor configurations. Stable operation was demonstrated in two independent 12 h continuous flow runs. Reactor sizing up at a 10-fold higher flow rate afforded DIP in 86% isolated yield. This study establishes an intensified continuous flow strategy for efficient DIP synthesis.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"24 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149210002","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":"Cystamine Coupling\u0000Agent-Modified Waste Tire-Derived\u0000Pyrolysis Carbon Black as a High-Performance Rubber-Reinforcing Filler","authors":"Haihuan Wei,Wenli Liu,Qishuai Zhang,Yanzhi Sun,Yongmei Chen,Junqing Pan","doi":"10.1021/acs.iecr.6c03179","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c03179","url":null,"abstract":"Abstract As a bulk solid waste, the reuse of waste tire-derived pyrolysis carbon black (CBp) as a rubber reinforcing filler is vital for resource recycling and environmental protection. However, compared with commercial carbon black, its high ash content, low surface activity, and poor reinforcing performance limit its practical application. Herein, we propose a novel coupling agent─cystamine (SN)─to enhance the interfacial forces between deashed pyrolysis carbon black (CBpf) and natural rubber (NR) molecules. The amino groups of SN react with oxygen-containing functional groups on the carbon black surface, while disulfide bonds cross-link with rubber chains, creating a molecular bridge between CBpf and NR. The results show that CBpf-5SN/NR exhibits the optimal stress at 300% elongation, with the stress at 300% elongation increasing from 8.1 to 14.5 MPa, outperforming that of N660/NR (12.7 MPa). Furthermore, the loss factor tan δ decreases to 0.033, the cross-link density rises from 0.27 mmol·cm–3 to 0.43 mmol·cm–3, and the bound rubber content increases from 30.26% to 54.46%. This study provides a new, promising coupling strategy for the high-value utilization of CBp with enhanced mechanical performance.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"14 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149210241","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":"Gradient Pore Engineering\u0000of MXene-Based Foam Evaporators\u0000for Efficient Solar Interfacial Evaporation and Evaporation-Induced\u0000Electricity Generation","authors":"Shouzheng Jiao,Rongxue Xi,Siying Guan,Siqi Wang,Duohan Wang,Furong Li,Qian Li,Yuwei Hao,Zhicheng Sun,Zhongjun Cheng","doi":"10.1021/acs.iecr.6c04024","DOIUrl":"https://doi.org/10.1021/acs.iecr.6c04024","url":null,"abstract":"Abstract Solar-driven interfacial evaporation coupled with evaporation-induced electricity generation offers a promising route for simultaneous freshwater production and low-grade energy harvesting, but its performance is often limited by the trade-off among water transport, heat localization, and ion migration. Here, an MXene-based porous foam evaporator with coupled pore-size and wettability gradients was fabricated through prefreezing and freeze-drying. The resulting architecture comprised a small-pore upper layer, an interconnected middle layer, and a large-pore bottom layer, enabling localized heating, continuous capillary water supply, rapid vapor escape, and directional ion transport. Benefiting from the broadband photothermal response of MXene and the hydrophilic PAAm-SA network, the optimized evaporator achieved solar absorptance above 90% and an evaporation rate of 1.44 kg m–2 h–1 under one sun, and an equivalent evaporation enthalpy of approximately 1.43 kJ g–1. After 100 h, 94.4% of the initial evaporation rate was retained. The device also exhibited stable electrical output, with voltage and current retentions of 93.4% and 90.1%, respectively. This work provides a simple strategy for integrating solar-driven interfacial evaporation and evaporation-induced electricity generation.","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":"42 1","pages":""},"PeriodicalIF":4.2,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209998","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}