Chemical Engineering Science最新文献

英文中文

Enhanced bubble dynamics via P-site–induced Cu nucleation on NiFe-based array electrodes for efficient oxygen evolution 通过在nife基阵列电极上p位诱导的Cu成核增强气泡动力学，实现高效析氧

IF 4.7 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-02-04 DOI: 10.1016/j.ces.2026.123510

Runlai Jiang, Zheng Wang, Hui Wang, Jianwei Ren, Xuyun Wang, Hongbing Song, Rongfang Wang

引用次数: 0

A protic ionic liquid with dinuclear copper ion efficiently catalyzes chemoselective alkoxycarbonylation of alkanes and alcohols 一种具有双核铜离子的质子离子液体可有效催化烷烃和醇的化学选择性烷氧羰基化反应

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-02-04 DOI: 10.1016/j.ces.2026.123524

Yumei Liu , Deshuai Yang , Zhen Yang , Kexin Li , Ruirui Zhang , Ruirui Wang , Min Ji , Ruixia Liu

Alkoxycarbonylation of alkanes and alcohols with CO offers a promising avenue for synthesizing carbonyl derivatives. However, strong metal-CO coordination leads to metal poisoning and the high bond dissociation energy of alkyl C-H bonds requires strong oxidants for activation, which can undesirably oxidize alcohols. Therefore, effective regulation of metal charge density while preserving alcohol nucleophilicity is crucial. Herein, we have developed a protic dinuclear copper-based ([Cu₂(Eim)₂Cl₄]^2-) ionic liquid, which can efficiently catalyze the alkoxycarbonylation of alkyls and alcohols and the yield can be up to 96%, which is the highest TOF till now. The superior efficiency is due to the lower copper charge density into its [Cu₂(Eim)₂Cl₄]^2-, which promotes CO coordination and insertion, and hydrogen bonding interactions facilitate the nucleophilicity of alcohols. Given its generality and efficiency, this catalytic system offers a practical synthetic approach for converting a diverse array of alcohols into versatile ester products.

烷烃和醇与一氧化碳的烷氧羰基化反应为羰基衍生物的合成提供了一条很有前途的途径。然而，强的金属- co配位会导致金属中毒，烷基C-H键的高键解离能需要强氧化剂来激活，这可能会对醇产生不利的氧化。因此，在保持醇的亲核性的同时有效调节金属电荷密度是至关重要的。本文研制了一种质子双核铜基离子液体（[Cu2(Eim)2Cl4]2-），该离子液体能高效催化烷基和醇的烷氧羰基化反应，收率可达96%，是目前最高的TOF。效率的提高是由于铜在[Cu2(Eim)2Cl4]2-中的电荷密度较低，促进了CO的配位和插入，氢键相互作用促进了醇的亲核性。鉴于其普遍性和效率，该催化系统提供了一种实用的合成方法，将各种各样的醇转化为通用的酯产品。

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引用次数: 0

An ANN-based fluid particle breakage model for accelerating PBM simulation 基于人工神经网络的流体颗粒破碎模型加速PBM仿真

IF 4.7 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-02-04 DOI: 10.1016/j.ces.2026.123513

Shenggao Gong, Chaoqun Yao, Ningning Gao

The time-consuming population balance model (PBM) simulation is a powerful tool for investigating size distribution behavior of fluid particles in gas-/liquid–liquid dispersion systems. Based on the complex and time-consuming mechanism model validated by single- or swarm-fluid-particle breakage experiments under various operating conditions, an artificial neural network-based (ANN-based) breakage frequency model required for PBM was proposed. Qualitatively, ANN-based model results showed an excellent agreement with the evolution relationship between breakage frequencies and fluid particle size (or dissipation rate) measured by experiments. Quantitatively, the maximum relative deviation between ANN-based model results and experimental data (or mechanism model results) is only about 10%. Most importantly, compared to the complex breakage model, PBM coupled with ANN-based model achieved a computational cost reduction of over two orders of magnitude with a relative error cost of no more than 8%, which provides a possible route to improve the PBM simulation efficiency.

人口平衡模型（PBM）仿真是研究气/液-液分散体系中流体颗粒粒径分布行为的有力工具。基于不同工况下单个或群体流体-颗粒破碎实验验证的复杂且耗时的机理模型，提出了一种基于人工神经网络的PBM破碎频率模型。定性地说，基于人工神经网络的模型结果与实验测量的破碎频率与流体粒径（或耗散率）的演化关系非常吻合。在定量上，基于人工神经网络的模型结果与实验数据（或机理模型结果）的最大相对偏差仅为10%左右。最重要的是，与复杂断裂模型相比，基于人工神经网络的PBM模型的计算成本降低了两个数量级以上，相对误差成本不超过8%，这为提高PBM仿真效率提供了可能的途径。

引用次数: 0

Experimental study on single bubble dynamics in liquids with varying viscosities: detachment behavior and predictive model modification 变粘度液体中单泡动力学的实验研究：脱离行为和预测模型修正

IF 4.7 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-02-04 DOI: 10.1016/j.ces.2026.123512

Shuang Cao, Wenpei Liu, He Liu, Guanghui Wang, Longyan Zhang, Yi Zhang, Wei Wu

引用次数: 0

Microwave-assisted sol-gel synthesis of Mg/W codoped TiO2 nano catalysts for dual applications in binary dye degradation and dimethoate pesticide detection 微波辅助溶胶-凝胶合成Mg/W共掺杂TiO2纳米催化剂在二元染料降解和乐果农药检测中的双重应用

IF 4.7 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-02-04 DOI: 10.1016/j.ces.2026.123507

Sandhya Rani Nayak, Budati Bala Venkata Sailaja, Siva Rao Tirukkovalluri, Sai Supriya Singupilla, Samuel Chufamo Jikamo, Nageswara rao Kadiyala, Winnie Teja Dokka

引用次数: 0

Coupling Cu+ species and acid-base sites for boosting synergetic hydrogenolysis of glycerol to 1,2-propanediol 偶联Cu+物种和酸碱位点促进甘油协同氢解制1,2-丙二醇

IF 4.7 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-02-04 DOI: 10.1016/j.ces.2026.123527

Ao Li, Luyao Sun, Suting Weng, Zhichen Liu, Qunhong Liu, Hongwei Zhang, Xiaojun Bao, Pei Yuan

Copper-based catalysts are widely studied for glycerol hydrogenolysis due to their high 1,2-propanediol (1,2-PDO) selectivity. However, their performance is fundamentally limited by the low hydrogenation activity of metal copper and the unbalanced distribution of acid-base sites. Herein, we designed a MgO-coordinated Cu_x/Mg_y-Al₂O₃ catalyst through lattice-selective doping, where Mg²⁺ incorporation generates interfacial Mg-O-Al acidic sites while surface MgO clusters provided tunable basicity. The optimized Cu_0.3/Mg_0.1-Al₂O₃ catalyst achieves complete glycerol conversion with 94.2% 1,2-PDO selectivity at 250 °C/3.5 MPa H₂, surpassing conventional Cu-based catalysts. Through In-situ diffuse reflectance infrared Fourier transformations spectroscopy (DRIFTS) analysis combined with CO₂/NH₃-TPD measurements reveal that Mg doping stabilizes metastable Cu⁺ species and establishes an adjustable acid-base distribution, crucial for selective C single bond

O cleavage. Mechanistic analysis identifies a sequential dehydration-hydrogenation pathway, where the synergistic interaction between Cu⁺ active centers and precisely tuned acid-base dual sites promotes intermediate transformation kinetics, and effectively suppresses undesired side reactions through spatial confinement effects. This work establishes a design principle for multifunctional catalysts in biomass upgrading.

铜基催化剂由于具有较高的1,2-丙二醇（1,2- pdo）选择性而被广泛研究用于甘油水解。然而，它们的性能从根本上受到金属铜氢化活性低和酸碱位分布不平衡的限制。本文中，我们通过晶格选择性掺杂设计了一种MgO配位Cux/ MgO- al2o3催化剂，其中Mg2+的掺入产生了界面Mg-O-Al酸性位点，而表面MgO簇提供了可调的碱度。优化后的Cu0.3/Mg0.1-Al2O3催化剂在250 °C/3.5 MPa H2条件下具有94.2%的1,2- pdo选择性，优于传统的cu基催化剂。通过原位漫反射红外傅里叶变换光谱（DRIFTS）分析结合CO2/NH3-TPD测量结果表明，Mg掺杂稳定了亚稳Cu+物种，并建立了可调节的酸碱分布，这对选择性CO裂解至关重要。机理分析确定了一个连续的脱水-加氢途径，其中Cu+活性中心和精确调节的酸碱双位点之间的协同相互作用促进了中间转化动力学，并通过空间限制效应有效抑制了不希望发生的副反应。本工作建立了生物质升级中多功能催化剂的设计原则。

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引用次数: 0

Relaxations of the Steady Optimal Gas Flow Problem for a Non-Ideal Gas 非理想气体稳态最优流动问题的松弛性

IF 4.7 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-02-04 DOI: 10.1016/j.ces.2026.123511

Sai Krishna Kanth Hari, Kaarthik Sundar, Shriram Srinivasan, Russell Bent

Natural gas ranks second in U.S. primary energy consumption. Because most production sites are remote, gas must be transported through pipeline networks equipped with compressors, valves, and other components. For both economic efficiency and system reliability, it is desirable to operate these networks optimally. The governing physics across pipeline components entails nonlinear, non-convex equality and inequality constraints, and the most general steady-flow operations problem is a Mixed-Integer Nonlinear Program (MINLP).This work focuses on one such steady-flow problem—the Optimal Gas Flow (OGF) for a natural gas pipeline network—which minimizes production cost subject to the steady-flow physics. For day-to-day operations, the ability to quickly compute a globally optimal solution and a strong lower bound for varying demand profiles is crucial. A promising strategy is to build tight relaxations of the OGF’s nonlinear constraints. However, many nonlinearities arising from non-ideal equations of state either lack relaxations or have relaxations that do not scale to realistic network sizes. We address this gap by combining recent advances in polyhedral relaxations for univariate functions to construct tight, computationally efficient relaxations of the OGF with a non-ideal equation of state. These relaxations solve within seconds on a standard laptop. We demonstrate their quality through extensive numerical experiments on very large-scale test networks from the literature and find that the proposed approach proves optimality in 92% of tested instances.

天然气在美国一次能源消费中排名第二。由于大多数生产地点都很偏远，天然气必须通过配备压缩机、阀门和其他部件的管道网络输送。从经济效益和系统可靠性两方面考虑，对这些网络进行优化运行是理想的。跨管道组件的控制物理需要非线性、非凸等式和不等式约束，最一般的稳定流操作问题是混合整数非线性规划（MINLP）。本研究的重点是一个这样的稳定流问题——天然气管网的最优气体流量（OGF）——在稳定流物理条件下使生产成本最小化。对于日常操作而言，快速计算全局最优解决方案和针对不同需求概况的强大下限的能力至关重要。一个很有前途的策略是建立OGF的非线性约束的紧松弛。然而，许多由非理想状态方程引起的非线性要么缺乏松弛，要么具有不能扩展到实际网络大小的松弛。我们通过结合单变量函数的多面体松弛的最新进展来解决这一差距，以构建具有非理想状态方程的OGF的紧密，计算效率高的松弛。在标准的笔记本电脑上，这些放松在几秒钟内就能解决。我们通过文献中非常大规模的测试网络上的大量数值实验证明了它们的质量，并发现所提出的方法在92%的测试实例中证明了最优性。

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引用次数: 0

An innovative dual-phase platform for biohydrogen production: Chlorella-based nutrient removal and E. aerogenes fermentation with PEMFC power generation evaluation 一种创新的双相生物制氢平台：基于小球藻的营养物去除和产气大肠杆菌发酵与PEMFC发电的评估

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-02-03 DOI: 10.1016/j.ces.2026.123491

Ashwin Jacob , Abed Alaswad , B. Ashok , V. Praveen , L. Jino

This study pioneers the utilization of bakery wastewater (BW) as a cost-effective and sustainable growth medium for Chlorella pyrenoidosa, integrating bioremediation and renewable energy generation through biohydrogen production. Furthermore, the quality of the produced hydrogen is analysed in a proton exchange membrane fuel cell (PEMFC) stack in its raw and purified form. By adopting a dual-phase cultivation approach with native bacteria and C. pyrenoidosa, the process achieved complete BW treatment without dilution or sterilization, delivering nutrient removal efficiencies of 79% for chemical oxygen demand (COD), 94% for nitrogen (TNi), and 80.4% for phosphorus (TPo). Remarkably, the biomass demonstrated a high carbohydrate content (49%) with a productivity rate of 305.8 mg/L/d, underscoring its potential for biohydrogen generation. Subsequent dark fermentation using E. aerogenes and a probe-based pH stabilization protocol at a vol. of 363 mL of hydrogen, achieving a production rate of 59.72 mL/L/h and a yield of 1.5 mol/mol reducing sugars, outperforming established benchmarks. The hydrogen generated was utilized in a PEMFC to assess performance and durability using raw BW-derived hydrogen (BW H₂) and purified BW-derived hydrogen (PBW H₂). After 200 cycles, the PEMFC exhibited a performance reduction of 1.3 A/cm² with PBW H₂, while significant degradation was observed with BW H₂ (1.15 A/cm² to 0.3 A/cm²), primarily due to impurities impacting the membrane and electrode’s active area. This study’s novelty lies in developing an innovative dual-phase cultivation strategy, integrating indigenous wastewater bacteria to enhance nutrient removal and biomass production, offering a novel approach for treating bakery wastewater.

本研究将烘焙废水（BW）作为小球藻（Chlorella pyrenoidosa）具有成本效益和可持续性的生长培养基，通过生物制氢将生物修复和可再生能源生产结合起来。此外，在质子交换膜燃料电池（PEMFC）堆中以其原始和纯化形式分析了所产生的氢的质量。该工艺采用原生细菌和pyrenoidosa双相培养方法，无需稀释或灭菌即可完全处理生物体重，化学需氧量（COD）去除率为79%，氮（TNi）去除率为94%，磷（TPo）去除率为80.4%。值得注意的是，生物质碳水化合物含量高（49%），生产率为305.8 mg/L/d，强调了其生物制氢的潜力。随后，在363 mL氢气体积下，利用产气大肠杆菌和基于探针的pH稳定方案进行暗发酵，产率为59.72 mL/L/h，还原糖产量为1.5 mol/mol，优于既定基准。产生的氢气被用于PEMFC中，使用原BW衍生氢（BW H2）和纯化BW衍生氢（PBW H2）来评估性能和耐久性。经过200次循环后，使用PBW H2的PEMFC性能下降了1.3 a /cm2，而使用BW H2的PEMFC性能明显下降（1.15 a /cm2至0.3 a /cm2），这主要是由于杂质影响了膜和电极的活性区域。本研究的新颖之处在于开发了一种创新的双相培养策略，整合本地废水细菌来提高养分去除和生物质生产，为处理烘焙废水提供了一种新的途径。

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引用次数: 0

Simulation and experimental study on the flow field, temperature distribution, and dynamic accumulation behavior of bottom dross in a hot-dip galvanizing bath 热镀锌槽底渣流场、温度分布及动态积累行为的模拟与实验研究

IF 4.3 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-02-03 DOI: 10.1016/j.ces.2026.123514

Hongzhu Fei , Nannan Zhao

In the continuous hot-dip galvanization process, zinc dross defects are a key factor affecting the surface quality of galvanized steel sheets, and their formation is related to the operating parameters of the galvanizing bath. In this study, industrial-scale CFD single-phase flow numerical simulations and physical simulation experiments are employed to investigate the effects of steel strip width and speed on the flow field characteristics, temperature distribution of molten zinc, and dynamic accumulation behavior of bottom dross. The results show that the first impact flow drivers the high-temperature molten zinc ejected from the front inductor downward toward the bottom of the galvanizing pot, while the second impact flow transports the low-temperature molten zinc, generated during ingot melting along the pot bottom toward the front wall. As the width of the steel strip decreases, the intensity of the first impact flow weakens, while that of the second impact flow strengthens. Consequently, the low-temperature zones in the molten zinc expand, potentially promoting increased dross formation. Although the steel strip speed does not significantly alter the overall flow field characteristics of the molten zinc, it substantially reduces the amount of suspended dross. Furthermore, the associated reduction in the heat exchange rate lowers the temperature of the molten zinc near the bottom of the zinc pot.

在连续热镀锌过程中，锌渣缺陷是影响镀锌钢板表面质量的关键因素，其形成与镀锌槽的操作参数有关。本文采用工业级CFD单相流动数值模拟和物理模拟实验，研究了钢带宽度和速度对流场特性、锌液温度分布和底部渣滓动态堆积行为的影响。结果表明：第一次冲击流驱动从前端电感器喷出的高温锌液向下流向镀锌锅底部，而第二次冲击流则将铸锭熔化过程中产生的低温锌液沿锅底向前壁输送。随着钢带宽度的减小，第一次冲击流强度减弱，第二次冲击流强度增强。因此，熔融锌中的低温区域扩大，潜在地促进了增加的渣滓形成。虽然钢带速度对锌液的整体流场特性没有明显的改变，但却大大减少了悬浮渣滓的数量。此外，热交换率的降低降低了锌罐底部附近的锌液温度。

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Experimental and numerical study of microwave heating in sand columns: Water saturation effects on temperature profiles and heat transfer mechanisms 微波加热砂柱的实验与数值研究：含水饱和度对温度分布和传热机理的影响

IF 4.7 2区工程技术 Q2 ENGINEERING, CHEMICAL

Chemical Engineering Science

Pub Date : 2026-02-03 DOI: 10.1016/j.ces.2026.123508

Maxime Cochennec, Dorian Davarzani, Stéfan Colombano, Jean-Yves Richard, Mohamed Krimissa, Mélanie Lorthioy, Abderrahim Jardani, Michel Quintard

Subsurface heating finds applications in soil remediation and enhanced resource recovery, with microwave heating offering advantages over conventional methods (conductive heating, hot vapor injection). However, the transition from laboratory-scale studies conducted in microwave ovens to in situ applications using embedded antennas in relevant environments remains poorly studied. This study investigates microwave heating mechanisms of a 2.45 GHz coaxial antenna in sand across varying water saturation levels.Results reveal that the reported advantages of microwave heating—rapid and homogeneous temperature rise—require a critical water content. For near-dry sand (<5% water saturation), temperature increased but exhibited steep, non-constant radial gradients. Conversely, at higher saturation levels (14% and 22%), temperature profiles rapidly developed near-constant, reduced gradients. Despite these differences, modeling indicates that thermal conduction, rather than direct absorption, remains the dominant heat transfer mechanism across all tests. Furthermore, the study identifies a significant discrepancy between nominal power and actual absorbed power, highlighting a low conversion efficiency. These results suggest that while microwave heating is effective for moderately saturated soils, further optimization of power and heat delivery is essential to promote its applicability to thermal desorption of polluted soil.

地下加热在土壤修复和增强资源回收中得到应用，微波加热比传统方法（导电加热，热蒸汽注入）具有优势。然而，从在微波炉中进行的实验室规模研究过渡到在相关环境中使用嵌入式天线的现场应用的研究仍然很少。本研究探讨了不同含水饱和度下沙地中2.45 GHz同轴天线的微波加热机制。结果表明，微波加热的优点-快速和均匀的升温-需要一个临界含水量。对于近干砂（含水饱和度5%），温度升高，但呈现出陡峭的非恒定径向梯度。相反，在较高的饱和度水平（14%和22%）下，温度曲线迅速发展为接近恒定的、减小的梯度。尽管存在这些差异，但模型表明，在所有测试中，热传导而不是直接吸收仍然是主要的传热机制。此外，该研究确定了标称功率与实际吸收功率之间的显着差异，突出了低转换效率。这些结果表明，微波加热对中等饱和土壤是有效的，但为了使其适用于污染土壤的热解吸，需要进一步优化功率和热量输送。

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