AIChE Journal最新文献

英文中文

Numerical study on the hydrodynamics of highly viscous liquid under vertical acoustic vibration 高粘度液体在垂直声波振动下的流体力学数值研究

IF 3.7 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal

Pub Date : 2024-10-17 DOI: 10.1002/aic.18630

Lei Yu, Yuxin Jia, Xiaobin Zhan, Wenzhe Ma, Yalong Jiang, Tielin Shi

This study investigated the hydrodynamics of highly viscous liquid under vertical acoustic vibration, and examined the effects of vibration parameters and filling ratio on the strain rate, stretching index, and convective intensity of high-viscosity liquid. A numerical simulation model of gas–liquid flows was developed using computational fluid dynamics method and validated through experiment. Under acoustic vibration, the high-viscosity liquid predominantly experienced extensional and shearing flows. Significant deformation of the high-viscosity liquid was observed near the interface between gas and liquid. Increasing the amplitude or frequency of acoustic vibration, selecting a combination of low-frequency and high amplitude under equal acceleration conditions, as well as appropriately reducing the filling ratio can enhance the stretching and shearing effects on the liquid, and improve the strength of convection. The findings also established a predictive relationship between amplitude and frequency, enabling the determination of optimal mixing conditions.

本研究探讨了高粘度液体在垂直声波振动下的流体力学，考察了振动参数和填充率对高粘度液体应变率、拉伸指数和对流强度的影响。利用计算流体力学方法建立了气液流动的数值模拟模型，并通过实验进行了验证。在声学振动下，高粘度液体主要经历了伸展流和剪切流。在气液界面附近观察到了高粘度液体的显著变形。提高声学振动的振幅或频率，在等加速度条件下选择低频和高振幅的组合，以及适当降低填充比，都能增强液体的拉伸和剪切效应，提高对流强度。研究结果还确定了振幅与频率之间的预测关系，从而确定了最佳混合条件。

引用次数: 0

Development of thermomorphic ionic liquids derived from organophosphorus acids for homogeneous extraction processes 开发用于均相萃取工艺的有机磷酸衍生热态离子液体

IF 3.7 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal

Pub Date : 2024-10-17 DOI: 10.1002/aic.18632

Xiaorui Zhu, Lingyu Zhu, Jianli Wang, Jiayuan Wang

The objective of this study is to develop ionic liquids (ILs) derived from organophosphorus acids, featuring thermomorphic phase behavior tailored for homogeneous liquid–liquid extraction applications, addressing the challenges posed by the high viscosity of ILs. The novelty of our work includes a logP-based guideline for designing thermomorphic water/organophosphorus IL solvent systems and a proof-of-concept study on homogeneous liquid–liquid extraction applications. Specifically, we reported a series of novel ILs exhibiting lower critical solution temperature behavior in aqueous solutions by exploring various combinations of tetraalkylammonium cations with organophosphorus acid-based anions. Practical applications utilizing this type of thermomorphic solvent system for extracting metal ions and acids were demonstrated. The benefits of homogeneous extraction, as well as the limitations stemming from the salting-out effect, were presented and discussed.

本研究的目的是开发源自有机磷酸的离子液体（ILs），其特点是为均相液-液萃取应用量身定制的热同构相行为，解决了离子液体高粘度带来的挑战。我们工作的新颖之处包括为设计热同构水/有机磷 IL 溶剂系统提供了基于对数值的指导，并对均相液-液萃取应用进行了概念验证研究。具体来说，我们通过探索四烷基铵阳离子与有机磷酸阴离子的各种组合，报道了一系列新型 IL，它们在水溶液中表现出较低的临界溶液温度。利用这种热形态溶剂系统萃取金属离子和酸的实际应用得到了验证。介绍并讨论了均匀萃取的优点以及盐析效应带来的局限性。

引用次数: 0

Pore classification method with steady-state diffusion in complex porous media 复杂多孔介质中稳态扩散的孔隙分类法

IF 3.7 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal

Pub Date : 2024-10-17 DOI: 10.1002/aic.18622

Seunggeon Lee, Dongjae Kim, Jaewook Nam

In porous media, the transport and flow through the void phase are influenced by the internal pore network due to its complex morphology. In other words, the contributions of individual pores can vary due to their connectivity within the network and characteristics in physical phenomena. In this study, we propose a pore classification method according to geometries and physical behaviors to understand the role of each pore in microstructure. Our method classifies entire pores into backbone, dead-end, and isolated pore using connectivity analysis and steady-state diffusion. The backbone acts as the main pathway for the transportation process. Therefore, backbone fraction can be utilized as a quantitative indicator of the pore network in microstructure. Furthermore, this approach enables us to explore the relationship between classified pores and microstructural properties through numerical experiment using virtual structures. This method can be used for various porous materials, such as battery electrodes, membranes, and soil.

在多孔介质中，由于内部孔隙网络形态复杂，其在空隙相中的传输和流动会受到内部孔隙网络的影响。换句话说，单个孔隙的贡献会因孔隙网络内部的连通性和物理现象的特征而有所不同。在本研究中，我们提出了一种根据几何形状和物理行为进行孔隙分类的方法，以了解每个孔隙在微结构中的作用。我们的方法利用连通性分析和稳态扩散将整个孔隙分为骨干孔隙、死角孔隙和孤立孔隙。主干孔隙是传输过程的主要通道。因此，骨干部分可以作为微结构中孔隙网络的定量指标。此外，这种方法还能让我们利用虚拟结构，通过数值实验探索分类孔隙与微结构特性之间的关系。这种方法可用于各种多孔材料，如电池电极、薄膜和土壤。

引用次数: 0

Bimetal anchoring porous MXene nanosheets for driving tandem catalytic high‐efficiency electrochemical nitrate reduction 驱动串联催化高效电化学硝酸盐还原的双金属锚定多孔 MXene 纳米片

IF 3.7 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal

Pub Date : 2024-10-17 DOI: 10.1002/aic.18628

Rongyu Guo, Zhijie Cui, Tianyang Yu, Jing Li, Wenchao Peng, Jiapeng Liu

Electrochemical nitrate reduction reaction (NO3RR) is considered a promising strategy for ammonia synthesis and nitrate removal, in which catalyst development is crucial. Herein, a series of bimetal (Co and Cu) anchoring porous MXene nanosheets (CoxCuy@PM) catalysts were prepared by combining etching and reduction strategy. On the one hand, Cu and Co bimetals provided tandem catalytic active sites for NO3RR. On the other hand, the in‐plane PM exhibited good electrical conductivity and multiple transport pathways. Consequently, the optimized Co7Cu3@PM catalyst achieved a high ammonia yield of 7.43 mg h−1 mg cat.−1 and an excellent Faraday efficiency (FE) of 95.9%. The mechanism of NO3RR was investigated by analyzing electrolysis products and in situ Fourier transform infrared spectroscopy. Furthermore, the Co7Cu3@PM based ZnNO3− battery exhibited the superior power density of 5.59 mW cm−2 and an NH3 FE of 92.3%. This work presents an effective strategy to design MXene‐based high‐performance NO3RR electrocatalysts.

电化学硝酸盐还原反应（NO3RR）被认为是合成氨和去除硝酸盐的一种有前途的策略，其中催化剂的开发至关重要。在此，我们结合蚀刻和还原策略制备了一系列双金属（Co 和 Cu）锚定多孔 MXene 纳米片（CoxCuy@PM）催化剂。一方面，Cu 和 Co 双金属为 NO3RR 提供了串联催化活性位点。另一方面，面内 PM 具有良好的导电性和多种传输途径。因此，优化的 Co7Cu3@PM 催化剂实现了 7.43 mg h-1 mg cat.-1 的高氨产量和 95.9% 的出色法拉第效率（FE）。通过分析电解产物和原位傅立叶变换红外光谱，研究了 NO3RR 的机理。此外，基于 Co7Cu3@PM 的 ZnNO3- 电池显示出 5.59 mW cm-2 的超高功率密度和 92.3% 的 NH3 FE。这项工作为设计基于 MXene 的高性能 NO3RR 电催化剂提供了一种有效的策略。

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引用次数: 0

An elastoplastic beam bond model for DEM simulation of deformable materials and breakage behaviors 用于 DEM 模拟可变形材料和断裂行为的弹塑性梁结合模型

IF 3.7 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal

Pub Date : 2024-10-15 DOI: 10.1002/aic.18624

Kaiyuan Yang, Chengbo Liu, Kun Hong, Xizhong Chen, Zheng-Hong Luo

In modern chemical engineering production, numerous elastoplastic materials, often formed into agglomerates, frequently undergo plastic deformation and rupture. Understanding how these materials behave under different conditions is crucial for improving manufacturing processes and material design. In this work, an elastoplastic beam bond model for discrete element method (DEM) simulation was developed, in which a yield criterion is introduced into Timoshenko beam bond method. The model can simulate not just the initial elastic (stretchy) behavior of the materials but also their plastic (permanent) deformation behaviors. The model was applied to central collision of two agglomerates, agglomerate uniaxial compression, and agglomerate-wall impact cases. It is shown that the updated model could predict the behavior of materials that undergo permanent changes under stress, compared to previous models that only considered elastic behaviors. This could enable more accurate simulations of particulate materials and aid in better process design.

在现代化学工程生产中，许多弹塑性材料常常形成团块，经常发生塑性变形和断裂。了解这些材料在不同条件下的行为对改进制造工艺和材料设计至关重要。在这项工作中，开发了一种用于离散元法（DEM）模拟的弹塑性梁结合模型，其中在季莫申科梁结合法中引入了屈服准则。该模型不仅能模拟材料的初始弹性（拉伸）行为，还能模拟其塑性（永久）变形行为。该模型被应用于两个团聚体的中心碰撞、团聚体的单轴压缩和团聚体与墙体的撞击情况。结果表明，与之前只考虑弹性行为的模型相比，更新后的模型可以预测材料在应力作用下发生永久变化的行为。这将使颗粒材料的模拟更加精确，并有助于更好地进行工艺设计。

引用次数: 0

Preparation of highly active MgO by carbonate hydrogenation and its application in separation of cobalt and nickel 通过碳酸盐氢化制备高活性氧化镁及其在钴和镍分离中的应用

IF 3.7 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal

Pub Date : 2024-10-14 DOI: 10.1002/aic.18625

Jingbo Wang, Dongmei Han, Zhihua Wang, Fubo Gu, Mingfei Shao

As a significant industrial material, MgO is mainly obtained by the pyrolysis of magnesite (magnesium carbonate) under air conditions, producing large amounts of CO₂ and contributing to global warming. In this work, the MgO was prepared using the hydrogenation reduction method. The reaction conditions led to CO₂ emissions of <1% and an overall temperature decrease of ~80°C. The highly active MgO prepared by hydrogenation reduction led to a precipitation rate of Co and Ni >99% with a short separation time. Electron paramagnetic resonance, CO₂ temperature programmed desorption, and diffuse reflectance infrared spectroscopy analyses showed that the MgO prepared by hydrogenation contained oxygen vacancies, which improved the alkalinity of the MgO and promoted the precipitation of Ni²⁺ and Co²⁺ by adsorption of hydroxyl oxygen to induce water dissociation, thereby enhancing their separation efficiency.

作为一种重要的工业材料，氧化镁主要是在空气条件下通过热解菱镁矿（碳酸镁）获得的，会产生大量二氧化碳，导致全球变暖。本研究采用氢化还原法制备氧化镁。在反应条件下，二氧化碳排放量为 1%，整体温度降低了约 80°C。通过氢化还原法制备的高活性氧化镁可使钴和镍的沉淀率达到 99%，且分离时间短。电子顺磁共振、二氧化碳温度编程解吸和漫反射红外光谱分析表明，氢化法制备的氧化镁含有氧空位，这改善了氧化镁的碱性，并通过吸附羟基氧诱导水解离，促进了 Ni2+ 和 Co2+ 的沉淀，从而提高了它们的分离效率。

引用次数: 0

Productive CHO cell lines selection in biopharm process development through machine learning on metabolomic dynamics 通过代谢组动态机器学习，在生物制药工艺开发中选择高效的 CHO 细胞系

IF 3.7 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal

Pub Date : 2024-10-09 DOI: 10.1002/aic.18602

Gianmarco Barberi, Antonio Benedetti, Paloma Diaz-Fernandez, Daniel C. Sévin, Johanna Vappiani, Gary Finka, Fabrizio Bezzo, Pierantonio Facco

The identification of highly productive cell lines is crucial in the development of bioprocesses for the production of therapeutic monoclonal antibodies (mAbs). Metabolomics data provide valuable information for cell line selection and allow the study of the relationship with mAb productivity and product quality attributes. We propose a novel robust machine learning procedure which, exploiting dynamic metabolomic data from the Ambr®15 scale, supports the selection of highly productive cell lines during biopharmaceutical bioprocess development and scale-up. The metabolomic profiles dynamics allows to identify the cell lines with high productivity, already in the early stages of experimentation, and the biomarkers that are the most related to mAb productivity, finding at the same time the key metabolic pathways for discriminating mAb productivity. Specifically, tricarboxylic acid cycle pathways are predominant in the early stages of the cultivation, while amino and nucleotide sugar pathways influence in the late stages of the culture.

鉴定高产细胞系对于开发用于生产治疗性单克隆抗体（mAbs）的生物工艺至关重要。代谢组学数据为细胞系的选择提供了宝贵的信息，并有助于研究 mAb 生产率与产品质量属性之间的关系。我们提出了一种新颖稳健的机器学习程序，该程序利用 Ambr®15 规模的动态代谢组学数据，支持在生物制药生物工艺开发和放大过程中选择高产细胞系。通过代谢组动态图谱，可以在实验的早期阶段就识别出高产的细胞系，以及与 mAb 产率最相关的生物标志物，同时还能找到区分 mAb 产率的关键代谢途径。具体来说，三羧酸循环途径在培养的早期阶段占主导地位，而氨基和核苷酸糖途径则在培养的晚期阶段产生影响。

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引用次数: 0

Solar steam generation enabled by carbon black: The impact of particle size and nanostructure 利用炭黑产生太阳能蒸汽：粒度和纳米结构的影响

IF 3.5 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal

Pub Date : 2024-10-04 DOI: 10.1002/aic.18619

Georgios A. Kelesidis, Amogh Nagarkar, Pier Giuseppe Rivano

Here, commercial carbon black (CB) grades are characterized in detail to determine the link between their physicochemical properties and solar steam generation performance. The CB nanoparticles used here have surface mean primary particle diameters of 11–406 nm resulting in specific surface areas of 8–300 m²/g. Thermogravimetric analysis, dynamic light scattering, Raman spectroscopy, and x-ray diffraction reveal that fine CB nanoparticles form large agglomerates, have a more disordered nanostructure and larger organic carbon content than coarse CB grades. Most importantly, UV–vis spectroscopy and Mie theory show that increasing the particle size from 14 to 406 nm reduces the light absorption of CB dispersed in water up to 86%. So, the water evaporation flux of suspensions containing 11–14 nm CB nanoparticles is up to 25% larger than that obtained for suspensions of 406 nm particles. Thus, good control of particle size is essential to optimize the solar steam generation enabled by CB.

本文对商用炭黑（CB）等级进行了详细表征，以确定其物理化学特性与太阳能蒸汽发电性能之间的联系。这里使用的 CB 纳米颗粒的表面平均主颗粒直径为 11-406 nm，比表面积为 8-300 m2/g。热重分析、动态光散射、拉曼光谱和 X 射线衍射显示，细的 CB 纳米颗粒会形成大的团聚体，与粗的 CB 相比，纳米结构更无序，有机碳含量更高。最重要的是，紫外-可见光谱和米氏理论表明，将粒径从 14 纳米增加到 406 纳米，可使分散在水中的 CB 的光吸收减少高达 86%。因此，含有 11-14 nm CB 纳米颗粒的悬浮液的水蒸发通量要比含有 406 nm 颗粒的悬浮液大 25%。因此，良好的粒度控制对于优化 CB 太阳能蒸汽发电至关重要。

引用次数: 0

Electrochemical biosensing of cerium with a tyrosine-functionalized EF-hand loop peptide 利用酪氨酸功能化的 EF 手环肽对铈进行电化学生物传感

IF 3.5 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal

Pub Date : 2024-10-02 DOI: 10.1002/aic.18620

Sogol Asaei, Geeta Verma, Nicholas S. Sinclair, Julie N. Renner

The significance of easily detecting rare earth elements (REEs) has increased due to the growing demand for REEs. Addressing this need, we present an innovative electrochemical biosensor, focusing on cerium as a model REE. This biosensor utilizes a modified EF-hand loop peptide sequence, incorporating cysteine for covalent attachment to a gold working electrode and tyrosine as an electrochemically active amino acid. The sensor was designed such that binding to cerium induces a conformational change in the peptide, affecting tyrosine's proximity to the electrode surface, modulating the current. A calibration curve was generated from cyclic voltammetry current peaks at ~0.55–0.65 V versus a silver pseudo-reference electrode, with cerium concentrations ranging from 0 to 67 μM in artificial urine. The sensor exhibited a biologically relevant limit of detection of 35 μM and a sensitivity of −0.0024 ± 0.002 (μA μM)⁻¹. These findings offer insights into designing peptide sequences for electrochemical biosensing.

由于对稀土元素（REEs）的需求日益增长，轻松检测稀土元素（REEs）的重要性也随之增加。为了满足这一需求，我们提出了一种创新的电化学生物传感器，并将铈作为稀土元素的模型。这种生物传感器采用了改进的 EF 手环肽序列，其中半胱氨酸用于与金工作电极共价连接，酪氨酸则作为电化学活性氨基酸。传感器的设计原理是，与铈结合后，肽的构象会发生变化，影响酪氨酸与电极表面的接近程度，从而调节电流。根据人工尿液中 0 至 67 μM 的铈浓度，在 ~0.55-0.65 V 处相对于银伪参比电极的循环伏安电流峰值生成了校准曲线。该传感器的生物相关检测限为 35 μM，灵敏度为 -0.0024 ± 0.002 (μA μM)-1。这些发现为设计用于电化学生物传感的肽序列提供了启示。

引用次数: 0

A novel highly sensitive test reaction for micromixing: Acid-base neutralization and alkaline hydrolysis of ethyl oxalate 用于微混合的新型高灵敏度测试反应：草酸乙酯的酸碱中和与碱性水解反应

IF 3.7 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal

Pub Date : 2024-10-01 DOI: 10.1002/aic.18615

Dingwang Huang, Xiaoxia Duan, Xin Feng, Guilong Wang, Weipeng Zhang, Jie Chen, Zai-Sha Mao, Chao Yang

Micromixing in chemical reactors can be characterized through test reactions that are sensitive to mixing. A new pair of parallel competitive reactions, including acid–base neutralization and diethyl oxalate hydrolysis, is proposed in this work. It has clear principles and high sensitivity to micromixing with quantitative accuracy and operational simplicity. The measurement results obtained from stopped-flow spectra show that the alkaline hydrolysis of diethyl oxalate follows second-order kinetics, and the rate constant conforms to the Arrhenius equation k₂ = 2.331 × 10⁸ exp(−26.92 × 10³/RT) (L/mol/s). The estimated half-life of hydrolysis is approximately 3 × 10⁻⁴ s under the selected concentration combinations, which provides significant advantages for the micromixing assessment in the strong turbulent fluid environment. In the same stirred tank, the critical feed time of new test reaction is shorter than that of the Villermaux–Dushman reaction. Overall, this work provides practical ideas for screening other desired esters for fast hydrolysis to construct more test reactions for micromixing.

化学反应器中的微混合可通过对混合敏感的测试反应来表征。本研究提出了一对新的平行竞争反应，包括酸碱中和和草酸二乙酯水解。它原理清晰，对微混合灵敏度高，定量准确，操作简单。停流光谱的测量结果表明，草酸二乙酯的碱性水解遵循二阶动力学，速率常数符合阿伦尼乌斯方程 k2 = 2.331 × 108 exp(-26.92 × 103/RT) (L/mol/s)。在选定的浓度组合下，估计水解半衰期约为 3 × 10-4 s，这为在强湍流环境中进行微混合评估提供了显著优势。在同一搅拌槽中，新试验反应的临界进料时间比 Villermaux-Dushman 反应的临界进料时间短。总之，这项工作为筛选其他需要快速水解的酯类以构建更多的微混合试验反应提供了实用的思路。

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