Chemical Engineering Journal Advances最新文献_第7页

Low-valent manganese active sites: Insight into reinforced interaction with sulfonated anthraquinone dye and kinetic adsorption studies over iron-modified cryptomelane 低价锰活性位点：深入了解与磺化蒽醌染料的强化相互作用以及铁改性隐色烷的动力学吸附研究

IF 5.5 Q1 ENGINEERING, CHEMICAL

Chemical Engineering Journal Advances

Pub Date : 2024-10-21 DOI: 10.1016/j.ceja.2024.100665

Quoc-Dat Le , Thanh-Thao Pham-Ngoc , Ngoc-Thien Nguyen , Nhat-Truong Truong , Hai-Nam Tran , Dung Van Nguyen , Tuyet-Mai Tran-Thuy

This study presents a facial co-precipitation method to enrich low-valent manganese sites for iron-doped cryptomelane. Fourier-transform infrared spectroscopy exhibits a noticeable enhancement of both vibrations at 1041 and 1116 cm^-1 ascribed to Mn³⁺-OH bond over as-prepared materials. X-ray diffraction, scanning electron microscopy, Raman spectroscopy, the temperature-programmed desorption of oxygen and inductively coupled plasma-mass spectrometry results all verify the increase in oxygen vacancies on iron-doped cryptomelane. The vital role of Mn³⁺-OH sites for adsorptive removal of acid blue 62 (AB62) was experimentally evident when adsorption capacity (Q_e, mg_AB62/g_adsorbent) increased from 54 ± 1.3 mg/g (for non-doped cryptomelane) to 161 ± 6.7 mg/g (for Fe-0.15) at initial pH 5.7. The decrease of Q_e from 313 mg/g (for initial pH 3.70) to 67 mg/g (for initial pH 9.95) over Fe-0.15 suggests protonation in acid media and deprotonation in basic media, reflecting efficient Mn³⁺-OH sites for reinforced interaction with sulfonate groups. The disappearance of sharp bands at 1041 and 1116 cm^-1 after adsorption and the replenishment of a broad band at ∼1250 cm^-1 over Fe-0.15 demonstrate the displacement of sulfonate groups by -OH species (from Mn³⁺-OH sites). Moreover, the deterioration of two stretching modes for O=S=O at 1187 and 1230 cm^-1 after adsorption reveals the formation of a monodentate or bidentate complex. Kinetic studies confirm the compatibility of AB62 chemisorption over Fe-0.15 with the pseudo-second-order kinetic, Elovich, and Langmuir isotherm models. The current findings first support evidences for the AB62 chemisorption on iron-doped cryptomelane and a Fe-0.15-feasible adsorbent for removal of sulfonated anthraquinone dye.

本研究提出了一种面部共沉淀方法，用于富集掺铁隐色烷的低价锰位点。傅立叶变换红外光谱显示，Mn3+-OH 键在 1041 和 1116 cm-1 处的振动比制备的材料明显增强。X 射线衍射、扫描电子显微镜、拉曼光谱、氧的温度编程解吸和电感耦合等离子体质谱分析结果都验证了掺铁隐色烷上氧空位的增加。当初始 pH 值为 5.7 时，吸附容量（Qe，毫克 AB62/吸附剂）从 54 ± 1.3 毫克/克（无掺杂隐色兰）增加到 161 ± 6.7 毫克/克（Fe-0.15）时，实验证明了 Mn3+-OH 位点在吸附去除酸性蓝 62（AB62）中的重要作用。与 Fe-0.15 相比，Qe 从 313 毫克/克（初始 pH 值为 3.70）降至 67 毫克/克（初始 pH 值为 9.95），这表明在酸性介质中发生了质子化，而在碱性介质中发生了去质子化，反映出 Mn3+-OH 位点与磺酸盐基团的相互作用得到了有效加强。在 Fe-0.15 上，吸附后 1041 和 1116 cm-1 处的尖带消失，1250 cm-1 处的宽带补充，这表明磺酸基团被 -OH 物种（来自 Mn3+-OH 位点）取代。此外，吸附后 1187 和 1230 cm-1 处 O=S=O 的两种伸展模式变差，表明形成了单齿或双齿复合物。动力学研究证实，AB62 在 Fe-0.15 上的化学吸附与伪二阶动力学、埃洛维奇和朗缪尔等温线模型兼容。目前的研究结果首次证明了 AB62 在掺铁的隐色兰上的化学吸附作用，以及 Fe-0.15 是去除磺化蒽醌染料的可行吸附剂。

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引用次数: 0

A hybrid predictive modeling approach for catalyzed polymerization reactors 催化聚合反应器的混合预测建模方法

IF 5.5 Q1 ENGINEERING, CHEMICAL

Chemical Engineering Journal Advances

Pub Date : 2024-10-19 DOI: 10.1016/j.ceja.2024.100662

Omid Sobhani , Hamid Toliati , Furkan Elmaz , Shahab Pormoradi Gerdposhteh , Benedict Carius , Kevin Mets , Siegfried Mercelis

Polymerization reactions are characterized by complex, nonlinear behaviors that pose significant challenges for conventional modeling techniques. Accurate and reliable models are crucial for advancing material science and enabling technological innovations across various industries. Conventional first-principles models often fall short in capturing the intricate dynamics of polymeric systems, leading to limitations in predictive accuracy. In this work, we propose a novel hybrid modeling approach that combines a conventional first-principles model with the strengths of a data-driven multi-layer perceptron (MLP) model and also a linear regression (LR) model to enhance the predictability of polymerization processes. Utilizing this hybrid approach significantly reduces the mean absolute error for predicting the concentrations of main reagents by 84% and 86%, respectively, in experiments with significantly deviant outcomes. Our results indicate that the model is capable of predicting the concentrations of both the main and side products with a maximum error margin of 3.5%.

聚合反应的特点是复杂的非线性行为，这给传统建模技术带来了巨大挑战。准确可靠的模型对于推动材料科学的发展和促进各行各业的技术创新至关重要。传统的第一原理模型往往无法捕捉到聚合物系统错综复杂的动力学特性，从而导致预测精度受到限制。在这项工作中，我们提出了一种新型混合建模方法，它将传统的第一原理模型与数据驱动的多层感知器（MLP）模型和线性回归（LR）模型的优势相结合，以提高聚合过程的可预测性。利用这种混合方法，在结果出现明显偏差的实验中，预测主要试剂浓度的平均绝对误差分别大幅降低了 84% 和 86%。我们的结果表明，该模型能够预测主产物和副产物的浓度，最大误差率为 3.5%。

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引用次数: 0

On the reliability of image analysis for bubble size distribution measurements in electrolyte solutions in stirred reactors 搅拌反应器中电解质溶液气泡大小分布测量图像分析的可靠性

IF 5.5 Q1 ENGINEERING, CHEMICAL

Chemical Engineering Journal Advances

Pub Date : 2024-10-17 DOI: 10.1016/j.ceja.2024.100658

Federico Alberini, Francesco Nerini, Niccolò Mandolini, Francesco Maluta, Alessandro Paglianti, Nicodemo Di Pasquale, Giuseppina Montante

The translation of chemical processes from laboratory to industrial scale is crucial for the effective and sustainable implementation of new technologies. This transition presents significant challenges, particularly in multiphase systems where variations in physical chemistry can complicate scale-up efforts. A key aspect of this challenge is understanding bubble dynamics in gas-liquid systems, which are pivotal in processes such as hydrogen production and CO2 absorption. Bubble size significantly influences mass transfer rates and process efficiency, necessitating accurate measurement methods. A factorial design approach was employed to assess the sensitivity of results to key parameters. The findings provide quantitative guidelines for optimizing image analysis techniques and improving the accuracy of bubble size measurements in diverse operational conditions. This work advances the understanding of bubble dynamics in gas-liquid systems and offers practical insights for refining measurement techniques, ultimately supporting more effective scale-up of chemical processes.

将化学过程从实验室规模转化为工业规模，对于新技术的有效和可持续实施至关重要。这种转变带来了巨大的挑战，特别是在多相系统中，物理化学的变化会使放大工作变得复杂。这一挑战的一个关键方面是了解气液系统中的气泡动力学，这在制氢和二氧化碳吸收等过程中至关重要。气泡大小对传质速率和工艺效率有重大影响，因此需要精确的测量方法。我们采用了因子设计方法来评估结果对关键参数的敏感性。研究结果为优化图像分析技术和提高不同操作条件下气泡尺寸测量的准确性提供了定量指导。这项工作加深了人们对气液系统中气泡动力学的理解，并为完善测量技术提供了实用的见解，最终为更有效地扩大化学工艺规模提供了支持。

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引用次数: 0

Developing a machine learning-based methodology for optimal hyperparameter determination—A mathematical modeling of high-pressure and high-temperature drilling fluid behavior 开发基于机器学习的最优超参数确定方法--高压高温钻井液行为数学建模

IF 5.5 Q1 ENGINEERING, CHEMICAL

Chemical Engineering Journal Advances

Pub Date : 2024-10-16 DOI: 10.1016/j.ceja.2024.100663

Luis H. Quitian-Ardila , Yamid J. Garcia-Blanco , Angel De J. Rivera , Raquel S. Schimicoscki , Muhammad Nadeem , Oriana Palma Calabokis , Vladimir Ballesteros-Ballesteros , Admilson T. Franco

Drilling fluids exhibit complex rheological behavior due to a non-linear response to shear rate variations and high sensitivity to changes in temperature, time, and pressure conditions. The prediction of drilling fluid rheological behavior is crucial for the success of oil well drilling, and it directly impacts the fluid's performance. The dataset used in this study was obtained from extensive rheometric tests of water-based and olefin-based drilling fluids in steady-state flow curves. The optimal hyperparameters were guided by performance metrics and compared with alternative models such as Power-law and Herschel-Bulkley rheological models. Different configurations with different hidden layers, using neuron sequences of 16, 32, and 64, learning rates of 0.001 and 0.01, and the ReLU activation function were used to improve the model's performance. Additionally, the paper delved into the impact of the number of training epochs on the accuracy of shear stress predictions. Finding this equilibrium was identified as a crucial factor in achieving precise results. The neural network model demonstrated remarkable accuracy when using the ML-C3 configuration, with MAE values of 0.535 and R² of 0.987 in predicting the steady-state flow curves of drilling fluids, establishing itself as a powerful tool for forecasting the rheological behavior of these fluids under diverse operational conditions. The present research significantly contributes to the field of drilling fluid rheology and provides valuable insights for optimizing drilling operations in HPHT environments.

钻井液由于对剪切速率变化的非线性响应以及对温度、时间和压力条件变化的高度敏感性而表现出复杂的流变行为。钻井液流变行为的预测对于油井钻探的成功至关重要，它直接影响到钻井液的性能。本研究使用的数据集来自对水基和烯烃基钻井液稳态流动曲线的大量流变测试。最佳超参数以性能指标为指导，并与 Power-law 和 Herschel-Bulkley 等流变模型进行比较。为了提高模型的性能，采用了不同的隐层配置，神经元序列分别为 16、32 和 64，学习率分别为 0.001 和 0.01，以及 ReLU 激活函数。此外，论文还深入研究了训练历元数对剪切应力预测准确性的影响。找到这一平衡点被认为是获得精确结果的关键因素。在使用 ML-C3 配置预测钻井液稳态流动曲线时，神经网络模型的 MAE 值为 0.535，R2 为 0.987，表现出了非凡的准确性，成为预测钻井液在不同作业条件下流变行为的有力工具。本研究为钻井液流变学领域做出了重大贡献，并为优化高温高压环境下的钻井作业提供了宝贵的见解。

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引用次数: 0

Extraction of fermentable sugars and phenolic compounds from Colombian cashew (Anacardium occidentale) nut shells using subcritical water technology: Response surface methodology and chemical profiling 利用亚临界水技术从哥伦比亚腰果（Anacardium occidentale）果壳中提取可发酵糖和酚类化合物：响应面方法和化学分析

IF 5.5 Q1 ENGINEERING, CHEMICAL

Chemical Engineering Journal Advances

Pub Date : 2024-10-12 DOI: 10.1016/j.ceja.2024.100661

Luis J. Cruz-Reina , Jader Rodríguez-Cortina , Fabrice Vaillant , Israel Herrera-Orozco , Chiara Carazzone , Rocío Sierra

Subcritical water extraction (SCWE) is a novel technology that uses water at high pressure and temperature to recover bioactive compounds. While promising, further studies are needed to fully understand the potential of SCWE when applied to cashew nut shells (CNS), which are rich in phenolic compounds, carbohydrates, and other natural substances. This study aimed to evaluate SCWE applied to CNS from Vichada, Colombia, using a surface response methodology and to perform a comprehensive chemical profiling of the recovered extracts and the remaining solids. A Box-Behnken experimental design was employed to study the extraction process, focusing on variables such as temperature, pressure, and solid-to-solvent ratio. The liquid extracts were analyzed using ultra-high-performance liquid chromatography and gas chromatography coupled with mass spectrometry, while the extracted solids were characterized using Fourier-transform infrared spectroscopy and scanning electron microscopy. The liquid extracts revealed a variety of compounds, including xylose, glucose, arabinose, long-chain phenols, organic acids, and furans. Extraction conditions significantly influenced the distribution of these compounds, with the optimal conditions for extracting fermentable sugars and organic acids identified as 180 °C, 15 bar, and a 20:1 mL/g solid-to-solvent ratio. The resulting hydrochar comprised lignin (58.82 ± 3.44 %) and structural carbohydrates (approximately 40 %), showing thermal stability up to 200 °C, OH functional groups on its surface, and a textured morphology under microscopy. These by-products have potential applications in various fields. This study demonstrates that SCWE effectively recovers valuable compounds from CNS for use in fermentation processes, suggesting that the resulting hydrochar could be utilized in soil amendment, adsorption, or energy applications. SCWE is highlighted as an innovative and environmentally friendly technology for managing cashew residual biomass, promoting sustainability and circularity in this production chain.

亚临界水萃取（SCWE）是一种利用高压高温水回收生物活性化合物的新型技术。腰果壳富含酚类化合物、碳水化合物和其他天然物质，虽然前景广阔，但要充分了解亚临界水萃取应用于腰果壳的潜力，还需要进一步的研究。本研究旨在采用表面响应方法对应用于哥伦比亚维查达腰果壳的 SCWE 进行评估，并对回收的提取物和剩余固体进行全面的化学分析。在研究萃取过程时采用了箱式贝肯实验设计，重点关注温度、压力和固溶比等变量。液体提取物采用超高效液相色谱法和气相色谱-质谱法进行分析，提取的固体则采用傅立叶变换红外光谱法和扫描电子显微镜进行表征。液体提取物中发现了多种化合物，包括木糖、葡萄糖、阿拉伯糖、长链酚、有机酸和呋喃。萃取条件极大地影响了这些化合物的分布，确定萃取可发酵糖和有机酸的最佳条件为 180 °C、15 巴和 20:1 mL/g 的固体与溶剂比。所得水碳由木质素（58.82 ± 3.44 %）和结构碳水化合物（约 40 %）组成，热稳定性高达 200 °C，表面有羟基官能团，显微镜下呈现纹理形态。这些副产品在各个领域都有潜在的应用价值。本研究表明，SCWE 能有效地从 CNS 中回收有价值的化合物用于发酵过程，这表明所产生的水炭可用于土壤改良、吸附或能源应用。SCWE 作为一种创新型环保技术，可用于管理腰果残余生物质，促进生产链的可持续性和循环性。

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引用次数: 0

The impairment of joint tetracycline and copper oxide nanoparticle exposure on activated sludge 四环素和纳米氧化铜联合暴露对活性污泥的损害

IF 5.5 Q1 ENGINEERING, CHEMICAL

Chemical Engineering Journal Advances

Pub Date : 2024-10-11 DOI: 10.1016/j.ceja.2024.100652

Rongshan He , Shan Ding , Danyang Liu , Zhi Yang , Rui Liu , Li Cao , Qiang He , Hainan Ai

The increasing usage of two emerging contaminants (i.e., tetracycline (TET) and copper oxide nanoparticles (CuONPs)) has raised wide concerns about their potential impacts on the efficiency of wastewater treatment. However, the joint effects of TET and CuONPs on activated sludge processes have rarely been documented. This study investigated the sludge characteristics and bioactivities under both individual and joint exposure to TET (1 mg/L) and CuONPs (2 mg/L) for 60 days. The results demonstrated that both individual and joint exposures of TET and CuONPs deteriorated the flocculation ability and dewatering of sludge by inducing non-filamentous bacteria. The joint exposure showed higher effects on sludge when compared with individual exposure. Sludge characterization analysis attributed this deterioration partly to the increased extracellular polymeric substance (EPS) secretion (especially loose-bound EPS). In addition, exposure to CuONPs would result in an inhibition of total nitrogen removal due to impairment of the denitrification process (i.e., nitrate reductase, nitrous reductase, and electron-transfer associated enzyme), but not for TET. The inhibition of nitrogen removal could be exacerbated when simultaneously exposed to CuONPs and TET. 16S rRNA analysis further revealed that the long-term joint exposure to TET and CuONPs resulted in a significant decrease in microbial community richness, diversity, and associated functional bacteria abundance. The results of this study suggest that joint exposure to TET and CuONPs results in the deterioration of sludge function efficiency.

两种新出现的污染物（即四环素（TET）和纳米氧化铜（CuONPs））的使用量不断增加，引起了人们对它们对污水处理效率的潜在影响的广泛关注。然而，TET 和 CuONPs 对活性污泥工艺的共同影响却鲜有文献记载。本研究调查了单独和联合接触 TET（1 毫克/升）和 CuONPs（2 毫克/升）60 天后的污泥特性和生物活性。结果表明，单独接触和联合接触 TET 和 CuONPs 都会通过诱导非丝状菌来降低污泥的絮凝能力和脱水效果。与单独接触相比，联合接触对污泥的影响更大。污泥特性分析表明，这种恶化的部分原因是细胞外聚合物质（EPS）分泌增加（尤其是松散的 EPS）。此外，由于反硝化过程（即硝酸还原酶、亚硝酸还原酶和电子传递相关酶）受损，接触 CuONPs 会导致总氮去除受到抑制，但 TET 不会。当同时接触 CuONPs 和 TET 时，脱氮抑制作用会加剧。16S rRNA 分析进一步表明，长期同时接触 TET 和 CuONPs 会导致微生物群落丰富度、多样性和相关功能菌丰度显著下降。研究结果表明，同时接触 TET 和 CuONPs 会导致污泥功能效率下降。

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引用次数: 0

Feasibility of vanadium ion adsorption/desorption using nickel–aluminum complex hydroxides with different molar ratios 使用不同摩尔比的镍铝复合氢氧化物吸附/解吸钒离子的可行性

IF 5.5 Q1 ENGINEERING, CHEMICAL

Chemical Engineering Journal Advances

Pub Date : 2024-10-11 DOI: 10.1016/j.ceja.2024.100656

Fumihiko Ogata , Yuya Teranishi , Noriaki Nagai , Yugo Uematsu , Megumu Toda , Masashi Otani , Chalermpong Saenjum , Naohito Kawasaki

Herein, metal complex hydroxides containing nickel (Ni) and aluminum (Al) at different molar ratios (Ni:Al = 1:1 (NA11), 1:2 (NA12), 2:1 (NA21), 3:1 (NA31), and 4:1 (NA41)) were prepared. Scanning electron microscopy images, X-ray diffraction patterns, specific surface area, number of hydroxyl groups, and pH_pzc were evaluated. Further, the adsorption capacity of vanadium ions was assessed, with NA21 showing a high potential to adsorb vanadium ions from the aqueous phase (177.5 mg/g). In addition, the effects of various factors, including pH, contact time, initial concentration, and temperature, on the adsorption of vanadium ions were demonstrated in this study using NA21. The optimal pH value for adsorbing vanadium ions was 5.0. Adsorption isotherms and kinetic data were fitted to a pseudo-second-order model (correlation coefficient: 0.958) and a Freundlich model (correlation coefficient: 0.930–0.982), respectively. This study elucidated that a part of the adsorption mechanism of vanadium was related to ion exchange and characteristics of NA21 surface. Moreover, NA21 showed capability to selectively adsorb vanadium ions from binary solution system containing chloride, nitrate, or sulfate ions. Vanadium ions adsorbed onto NA21 were more easily desorbed by a sodium hydroxide solution than a sodium sulfate solution. NA21 demonstrated consistent performance over at least three adsorption and desorption cycles under experimental conditions of this study. These findings provided valuable insights into the recovery of vanadium ions from aqueous media via adsorption/desorption treatment using NA21.

本文制备了不同摩尔比（Ni:Al = 1:1 (NA11)、1:2 (NA12)、2:1 (NA21)、3:1 (NA31) 和 4:1 (NA41)）的含镍（Ni）和铝（Al）的金属复合氢氧化物。对扫描电子显微镜图像、X 射线衍射图样、比表面积、羟基数量和 pHpzc 进行了评估。此外，还对钒离子的吸附能力进行了评估，结果表明 NA21 具有很高的吸附水相中钒离子的潜力（177.5 mg/g）。此外，本研究还利用 NA21 验证了 pH 值、接触时间、初始浓度和温度等各种因素对钒离子吸附的影响。吸附钒离子的最佳 pH 值为 5.0。吸附等温线和动力学数据分别拟合为假二阶模型（相关系数：0.958）和 Freundlich 模型（相关系数：0.930-0.982）。这项研究阐明了钒的部分吸附机理与离子交换和 NA21 表面的特性有关。此外，NA21还能选择性地吸附含有氯离子、硝酸根离子或硫酸根离子的二元溶液体系中的钒离子。与硫酸钠溶液相比，NA21更容易被氢氧化钠溶液解吸。在本研究的实验条件下，NA21至少在三个吸附和解吸循环中表现出一致的性能。这些发现为利用 NA21 通过吸附/解吸处理从水介质中回收钒离子提供了宝贵的见解。

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引用次数: 0

Silver oxide integrated ionic polymer composite for wearable sensing and water purification 用于可穿戴传感和水净化的氧化银集成离子聚合物复合材料

IF 5.5 Q1 ENGINEERING, CHEMICAL

Chemical Engineering Journal Advances

Pub Date : 2024-10-11 DOI: 10.1016/j.ceja.2024.100651

Priya Khanduri , Varij Panwar , Pradeep Kumar Sharma , Gopinathan Anoop , Sanjeev Kumar , Sukho Park

Integrating metal nanoparticles (NPs) with ionic polymer blends/composites showed immense interest for their potential in wearable sensors, soft robotic arms, flexible man-machine interfaces of biomedical devices, and water purification applications. However, conventional NPs attached ionic polymer composites exhibit limitations such as low sensitivity (ΔR/R), low total dissolved solids (TDS) reduction, and low phosphate (PO4-P) removal rate. Herein, ionic polymer composites (IPCs) using flower-shaped silver oxide (Ag₂O) attached Poly (vinylidene fluoride) (PVDF)/ polyvinylpyrrolidone (PVP)/ionic liquid (IL) were designed and developed for wearable sensing and water purification. The IPCs demonstrated remarkably high ΔR/R values of 50, 10, and 3.5 corresponding to the wrist movement of 50°, finger movement of 180°, and chin movements respectively. The Ag₂O-based IPC recorded a significant reduction of TDS from sewage water from 3405 ppm to 1035 ppm, elevated the dissolved oxygen (DO) levels in the sewage water from 1.2 mg/l to 6.8 mg/l, and removed approximately 87.38 % phosphate from sewage water. Due to the uniform distribution of Ag₂O within pores of IPC, it demonstrated enhanced performance for wearable and wastewater treatment applications.

将金属纳米粒子（NPs）与离子聚合物混合物/复合材料结合在一起，在可穿戴传感器、软机械臂、生物医学设备的柔性人机界面以及水净化应用方面具有巨大的潜力，因此引起了人们的极大兴趣。然而，传统的 NPs 附着离子聚合物复合材料表现出一些局限性，如灵敏度（ΔR/R）低、降低总溶解固体（TDS）和磷酸盐（PO4-P）去除率低。在此，我们设计并开发了附着聚偏二氟乙烯（PVDF）/聚乙烯吡咯烷酮（PVP）/离子液体（IL）的花形氧化银（Ag2O）离子聚合物复合材料（IPCs），用于可穿戴传感和水净化。这些 IPC 分别在手腕运动 50°、手指运动 180°和下巴运动时显示出 50、10 和 3.5 的高 ΔR/R 值。根据记录，基于 Ag2O 的 IPC 显著降低了污水中的 TDS，从 3405 ppm 降至 1035 ppm，污水中的溶解氧（DO）水平从 1.2 mg/l 升至 6.8 mg/l，并去除污水中约 87.38% 的磷酸盐。由于 Ag2O 在 IPC 的孔隙中分布均匀，它在可穿戴设备和污水处理应用方面的性能得到了提高。

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引用次数: 0

Prospects and challenges of energy storage materials: A comprehensive review 储能材料的前景与挑战：全面回顾

IF 5.5 Q1 ENGINEERING, CHEMICAL

Chemical Engineering Journal Advances

Pub Date : 2024-10-10 DOI: 10.1016/j.ceja.2024.100657

Md Mir Shakib Ahmed , Md. Jahid Hasan , Md. Shakil Chowdhury , Md Khaledur Rahman , Md Saiful Islam , Md Shakhawat Hossain , Md. Aminul Islam , Nayem Hossain , Md Hosne Mobarak

Energy storage technologies, which are based on natural principles and developed via rigorous academic study, are essential for sustainable energy solutions. Mechanical systems such as flywheel, pumped hydro, and compressed air storage rely on inertia and gravitational potential to store and release energy. On the other hand, electrochemical systems, which include different types of batteries, effectively store and release energy by utilizing materials like metal hydrides and transition metal oxides. These materials are known for their high energy densities and reversible chemical properties. Although they have shown potential, issues such as high costs, limited availability of materials, and negative environmental effects continue to remain. This requires the development of sustainable and scalable production methods and presents difficulties in integrating with current infrastructure. To tackle these problems, a multidisciplinary strategy is necessary. This approach should involve the creation of effective materials, the implementation of sustainable manufacturing methods, and the establishment of comprehensive policy frameworks. Enhanced global collaboration and increased investment in research and development are crucial as well. Through promoting collaboration among scientists, engineers, policymakers, and industry stakeholders, we can address existing constraints, improve energy efficiency, and advance the ability of the energy sector to withstand challenges. This will enable the development of a strong, environmentally friendly energy future that can meet global energy needs in a sustainable and fair manner.

基于自然原理并通过严谨的学术研究开发的储能技术对于可持续能源解决方案至关重要。飞轮、抽水蓄能和压缩空气蓄能等机械系统依靠惯性和重力势能来储存和释放能量。另一方面，电化学系统（包括不同类型的电池）利用金属氢化物和过渡金属氧化物等材料有效地储存和释放能量。这些材料以其高能量密度和可逆化学特性而著称。虽然这些材料已显示出潜力，但仍存在成本高、材料供应有限以及对环境造成负面影响等问题。这就需要开发可持续和可扩展的生产方法，并在与现有基础设施整合时遇到困难。要解决这些问题，必须采取多学科战略。这种方法应包括创造有效的材料、实施可持续的生产方法以及建立全面的政策框架。加强全球合作和增加研发投资也至关重要。通过促进科学家、工程师、政策制定者和行业利益相关者之间的合作，我们可以解决现有的制约因素，提高能源效率，增强能源行业抵御挑战的能力。这将有助于发展一个强大、环保的能源未来，以可持续和公平的方式满足全球能源需求。

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引用次数: 0

Radiation defect formation and effect on mechanical property in octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine investigated by molecular dynamics method 分子动力学方法研究八氢-1,3,5,7-四硝基-1,3,5,7-四佐辛的辐射缺陷形成及其对力学性能的影响

IF 5.5 Q1 ENGINEERING, CHEMICAL

Chemical Engineering Journal Advances

Pub Date : 2024-10-09 DOI: 10.1016/j.ceja.2024.100653

Weiyi Li , Tao Wang , Wanxiao Guo , Miaosen Yu , Jintao Wang , Zongxiang Ma , Ning Gao

Energetic materials (EMs) are generally used in various conditions including under the neutron irradiation environment. To understand the radiation damages and related effects on mechanical property of EMs is important and necessary for their further applications under radiation conditions. In this paper, the displacement cascades are firstly simulated with molecular dynamics method in an octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) with the maximum energy of a primary knock-on atom (PKA) up to around 5 keV. The bond breaking, formation of free radicals, new gas molecules and interstitial and vacancy clusters, are all observed after displacement cascades, which can be used to explain the change of color and release of gas after irradiation as reported in experiments. Furthermore, the effect of above defect formation on mechanical property is calculated based on tensile stress simulations on damaged HMX. The results clearly show the appearance of strong stress gradient around defect formation region, resulting in lower external stress needed to deform the system. Thus, the radiation softening can be explored according to these results, same to experimental reports. Therefore, all these results indicate the radiation damages induced by energetic particles should be considered seriously for further application of energetic materials in nuclear conditions.

高能材料（EMs）通常用于各种条件下，包括中子辐照环境下。了解辐射损伤及其对电磁材料力学性能的相关影响对于电磁材料在辐射条件下的进一步应用是非常重要和必要的。本文首先用分子动力学方法模拟了八氢-1,3,5,7-四硝基-1,3,5,7-四佐辛（HMX）在一次击穿原子（PKA）的最大能量达到 5 keV 左右时的位移级联。在位移级联之后，可以观察到键的断裂、自由基的形成、新气体分子以及间隙和空位簇，这些都可以用来解释实验中报告的辐照后颜色的变化和气体的释放。此外，根据对受损 HMX 的拉伸应力模拟，计算了上述缺陷形成对机械性能的影响。结果清楚地表明，在缺陷形成区域周围出现了很强的应力梯度，导致系统变形所需的外应力降低。因此，根据这些结果可以探索辐射软化，这与实验报告相同。因此，所有这些结果表明，在核条件下进一步应用高能材料时，应认真考虑高能粒子诱发的辐射损伤。

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引用次数: 0