Chemical Engineering Science最新文献_第5页

Deep learning driven ionic liquid screening for toluene and styrene capture 深度学习驱动的离子液体筛选对甲苯和苯乙烯的捕获

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-30 DOI: 10.1016/j.ces.2025.122724

Xiangyi Kong , Yuxin Qiu , Ke Wang , Qian Liu , Kunchi Xie , Hongye Cheng , Zhen Song , Zhiwen Qi

{"title":"Deep learning driven ionic liquid screening for toluene and styrene capture","authors":"Xiangyi Kong , Yuxin Qiu , Ke Wang , Qian Liu , Kunchi Xie , Hongye Cheng , Zhen Song , Zhiwen Qi","doi":"10.1016/j.ces.2025.122724","DOIUrl":"10.1016/j.ces.2025.122724","url":null,"abstract":"<div><div>As typical aromatic volatile organic compounds (VOCs), toluene and styrene present significant health and environmental risks. Although ionic liquids (ILs) have emerged as promising absorbents for aromatic VOCs capture, the myriad diversities of ILs and limited experimental data availability pose critical challenges in efficiently identifying optimal candidates. In this work, advanced deep learning (DL) models are developed to predict the infinite dilution activity coefficients (<em>γ</em><sup>∞</sup>) of IL-toluene/styrene systems, which could act as the thermodynamic estimator of absorbent performance. By leveraging the transfer learning strategy, the models are first pre-trained on experimental data from similar system or computational data, then fine-tuned using experimental data points to improve predictive performance. A multi-level screening framework that considers physical and thermodynamic properties, as well as toxicity, is employed to identify favorable ILs from 170 commercially available candidates. Experimental validation and mechanism analysis are conducted to corroborate the excellent absorption performance of screened ILs. This research provides valuable guidance for artificial intelligence-aided design of absorbents towards other VOCs capture.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122724"},"PeriodicalIF":4.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145194994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Corrosion inhibition mechanism of copper by a novel benzotriazole-based multicomponent volatile corrosion inhibitors packaging film: Surface characterization and theoretical analysis 新型苯并三唑多组分挥发性缓蚀剂包装膜对铜的缓蚀机理：表面表征与理论分析

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-30 DOI: 10.1016/j.ces.2025.122713

Xueyu Cheng, Chenghao Guo, Lixin Lu, Liao Pan, Bingxian Ou

{"title":"Corrosion inhibition mechanism of copper by a novel benzotriazole-based multicomponent volatile corrosion inhibitors packaging film: Surface characterization and theoretical analysis","authors":"Xueyu Cheng, Chenghao Guo, Lixin Lu, Liao Pan, Bingxian Ou","doi":"10.1016/j.ces.2025.122713","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122713","url":null,"abstract":"Investigating the synergistic effects of multi-component complex formulation corrosion inhibitors is crucial for achieving optimal protection of metals against corrosion. The corrosion inhibition behaviors of benzotriazole(BTA) film and volatile corrosion inhibitors(VCIs) film on copper in a 3.5 wt% NaCl solution were systematically analyzed by weight loss tests, electrochemical analyses, FTIR, XRD, 3D electron microscopy, contact angle tests and SEM. Moreover, the synergistic effects between VCIs were illustrated molecularly by DFT and MD calculations. The findings revealed that the high corrosion inhibition efficiency was contingent upon the parallel adsorption orientations of VCIs, as well as the mixed physisorption and chemisorption mechanism. The corrosion inhibition effect of VCIs film on Cu was superior to that of BTA film, and the synergistic effect of the complex formulation VCIs was further confirmed by a higher adsorption energy and a denser parallel adsorption structure. VCIs demonstrated a favorable ability to form a protective film on the copper surface, with the efficacy increasing with the temperature of the inhibitor films formation treatment. The VCIs in the novel BTA multicomponent corrosion inhibitor packaging film functioned as mixed-type inhibitors, primarily inhibiting the cathodic reaction. This study holds significant importance in unraveling the mechanisms of the corrosion behavior regulated by VCIs.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"65 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145189521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Hard carbon composites as high performance anode materials for alkali metal ion batteries: Advances and perspectives 硬碳复合材料作为碱金属离子电池的高性能负极材料：进展与展望

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-30 DOI: 10.1016/j.ces.2025.122712

Yafei Zhang, Yu Cheng, Jiachang Zhao

{"title":"Hard carbon composites as high performance anode materials for alkali metal ion batteries: Advances and perspectives","authors":"Yafei Zhang, Yu Cheng, Jiachang Zhao","doi":"10.1016/j.ces.2025.122712","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122712","url":null,"abstract":"The study of anode materials for batteries is one of the key directions in the field of battery technology. Hard carbon (HC) materials are rich in defects, disordered internal crystal arrangement with large interlayer spacing, abundant pore structure and high specific capacity, making them excellent anode materials for batteries, However, HC anode materials also face challenges such as low initial Coulombic efficiency (ICE), poor rate capability and poor cyclic stability. Composites can improve the energy density, rate capability, and cyclic life of batteries. This review investigates the application of HC composites as anode materials for alkali metal ion batteries, revealing their ability to enhance the electrochemical performance of HC composites. This paper summarizes the preparation and the electrochemical performance of the composite of HC and soft carbon (SC) materials, HC and non-metallic materials, HC and metal materials, HC and metal compound composite, and highlights the preparation, structural features and electrochemical performance of HC composites used in lithium-ion batteries (LIBs), sodium-ion batteries (SIBs), and potassium-ion batteries (PIBs). Research has found that single materials often have performance bottlenecks. Through compositing HC with other materials, in some cases other materials can improve the performance of HC, whereas in others, HC mitigates the limitations of the partner materials. The main objective of this review is to summarize the research progress and challenges of HC composites as anode for alkali metal ion batteries, which will help the development of high-performance batteries in the future.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"71 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

R-CTGAN: A method for cement clinker fCaO data augmentation and prediction based on cascade temporal GAN 基于级联时间GAN的水泥熟料fCaO数据增强与预测方法

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-30 DOI: 10.1016/j.ces.2025.122710

Gaolu Huang, Xiaochen Hao, Junze Jiao, Jinbo Liu, Xiaodie Ren

引用次数: 0

Enhanced solubility of carbamazepine using cholinium-based ionic liquid: From COSMO-RS screening to molecular dynamics simulation 基于胆碱的离子液体增强卡马西平的溶解度：从cosmos - rs筛选到分子动力学模拟

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-30 DOI: 10.1016/j.ces.2025.122709

Liwen Zhuang, Yu Chen, Zhigang Lei, Chengmin Gui, Yichun Dong, Yanyan Guo

{"title":"Enhanced solubility of carbamazepine using cholinium-based ionic liquid: From COSMO-RS screening to molecular dynamics simulation","authors":"Liwen Zhuang, Yu Chen, Zhigang Lei, Chengmin Gui, Yichun Dong, Yanyan Guo","doi":"10.1016/j.ces.2025.122709","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122709","url":null,"abstract":"In this study, the objective was to identify a suitable cholinium-based ionic liquid (IL) for carbamazepine (CBZ), a Biopharmaceutics Classification System (BCS) Class II drug. The solubility and dissolution mechanism of CBZ in various ILs were systematically investigated. Potential ILs were screened using the logarithm of the infinite-dilution activity coefficient (ln<em>γ</em><sup>∞</sup>) derived from the Conductor-like Screening Model for Real Solvents (COSMO-RS) model. Through the integration of experimental results and COSMO-RS model predictions, CBZ was found to exhibit the highest solubility (70.37 mg/mL) in cholinium bis(trifluoromethylsulfonyl)imide ([Ch][Tf<sub>2</sub>N]) at 25 °C, a 600-fold increase over its solubility in water. Moreover, cell assays confirmed the low-toxic nature of [Ch][Tf<sub>2</sub>N]. Quantum chemical calculations and molecular dynamics simulations revealed that hydrogen bonds formed by electrostatic interactions between [Ch][Tf<sub>2</sub>N] and CBZ, together with the significant free volume provided by [Ch][Tf<sub>2</sub>N], synergistically enhance CBZ dissolution by stabilizing drug-solvent interactions and facilitating molecular mobility. Cholinium-based ILs, characterized by low toxicity and remarkable dissolution efficiency, can serve as cosolvents in novel formulations for poorly soluble drugs, demonstrating substantial development potential. This study offers valuable insights into enhancing the dissolution of BCS Class II poorly soluble drugs with similar structural features.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"6 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145189150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Multi-level high hydrophilicity nanostructure electrocatalyst to promote H2 removal for efficient hydrogen evolution reaction 多级高亲水性纳米结构电催化剂促进H2脱除，实现高效析氢反应

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-30 DOI: 10.1016/j.ces.2025.122726

Caijin Zhou, Ruixin Shi, Shaoyun Wu, Xiyang Cai, Yu Luo, Yanning Cao, Lilong Jiang

{"title":"Multi-level high hydrophilicity nanostructure electrocatalyst to promote H2 removal for efficient hydrogen evolution reaction","authors":"Caijin Zhou, Ruixin Shi, Shaoyun Wu, Xiyang Cai, Yu Luo, Yanning Cao, Lilong Jiang","doi":"10.1016/j.ces.2025.122726","DOIUrl":"https://doi.org/10.1016/j.ces.2025.122726","url":null,"abstract":"For large-scale utilization of renewable energy, the production of green hydrogen as energy carrier is efficacious through water electrolysis. The development of low-cost electrocatalysts for the hydrogen evolution reaction (HER) is critical. Herein, the control synthesis of NF-Co<sub>3</sub>O<sub>4</sub>-Ni(OH)<sub>2</sub>-Co(OH)<sub>2</sub> with multi-level nanostructure was proposed by the multi-step hydrothermal-electrodeposition strategy. With rational multi-layer structure design, the catalyst based on non-precious metals had larger specific surface area and exposure of more active sites, giving efficient HER catalytic activity. Upon optimization of synthesis process, the electrocatalyst displayed a Tafel slope of 84 mV·dec<sup>−1</sup> and overpotential of 42 mV at a current density of 10 mA·cm<sup>−2</sup> in 1.0 mol·L<sup>−1</sup> KOH solution, which was only slightly lower than that of commercial Pt/C@NF catalyst (corresponding value of 30 mV and 54 mV·dec<sup>−1</sup>). In a 40-hour stability test, the fabricated catalyst was electrochemically stable, showing negligible performance degradation. Moreover, with the multi-level nanostructure, the electrode exhibited high hydrophilicity and aerophobia properties. This work has demonstrated that the rational design of multi-level nanostructures is an effective strategy to synthesize high-performance HER electrocatalyst with non-precious materials.","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"1 1","pages":""},"PeriodicalIF":4.7,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145195130","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synergistic anaerobic digestion of chicken manure: Balancing biogas and biofertilizer via microbial dynamics and multivariate analysis 鸡粪协同厌氧消化：通过微生物动力学和多变量分析平衡沼气和生物肥料

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-30 DOI: 10.1016/j.ces.2025.122715

Ahmed Alengebawy , Yi Ran , Tangjuan Zhang , Tarek Mahrous , Mohamed Samer , Zhan Shi , Aibin Hu , Ping Ai

{"title":"Synergistic anaerobic digestion of chicken manure: Balancing biogas and biofertilizer via microbial dynamics and multivariate analysis","authors":"Ahmed Alengebawy , Yi Ran , Tangjuan Zhang , Tarek Mahrous , Mohamed Samer , Zhan Shi , Aibin Hu , Ping Ai","doi":"10.1016/j.ces.2025.122715","DOIUrl":"10.1016/j.ces.2025.122715","url":null,"abstract":"<div><div>Optimizing anaerobic digestion (AD) parameters is a key factor in improving the performance of AD systems. This study investigates the synergistic effects of total solids (TS: 6, 9, 12 %), substrate-to-inoculum ratio (SIR: 1:2, 1:1, 2:1), and digestion time (10, 20, 30, 40 days) on biogas production, microbial dynamics, and digestate quality from chicken manure. Among the highest reported, the results revealed that TS 6 % coupled with SIR 2:1 achieved the highest cumulative biogas yield (780 mL/g VS) and methane content (489.7 mL CH<sub>4</sub>/g VS, 67 %). Stabilization was achieved within 20–30 days, approximately 40 % faster than higher TS systems. Microbial community analysis revealed that the optimal configuration not only maximized biogas production but also enriched beneficial microbial consortia, including Firmicutes, <em>Fastidiosipila</em>, and <em>Syntrophomonas</em>. Moreover, optimizing TS and SIR in the current AD system created ideal conditions for syntrophic microbial consortia. The digestate from this configuration exhibited > 90 % germination index and low phytotoxicity, confirming its viability as a biofertilizer. Multivariate analysis, including principal component analysis and response surface methodology, statistically validated the interdependence of operational parameters, demonstrating strong correlations between biogas yield, microbial composition, degradation efficiency, and digestate quality. These results demonstrated that optimum TS-SIR combinations can simultaneously enhance methane production, accelerate digestion kinetics, and ensure digestate safety, which is critical for industrial AD systems. This multi-factorial approach provides a framework for designing AD systems that contribute to sustainable agricultural practices and align with circular economy principles.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122715"},"PeriodicalIF":4.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145189147","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Bubble plume dynamics in non-Newtonian ambient fluid mixture 非牛顿环境流体混合物中的气泡羽流动力学

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-30 DOI: 10.1016/j.ces.2025.122718

Mohammadamin Ebrahimi, Amir Hossein Azimi

{"title":"Bubble plume dynamics in non-Newtonian ambient fluid mixture","authors":"Mohammadamin Ebrahimi, Amir Hossein Azimi","doi":"10.1016/j.ces.2025.122718","DOIUrl":"10.1016/j.ces.2025.122718","url":null,"abstract":"<div><div>The present study investigates the effects of controlling parameters such as air discharge, nozzle diameter, and the rheological characteristics of non-Newtonian ambient fluid mixtures in bubble dynamics. The tested ambient fluid mixtures were shear-thinning with different apparent viscosities and yield stresses. The geometrical characteristics of the air bubbles, specifically their dimensions and upward motions, were quantitatively analyzed at both the pinch-off and equilibrium stages. These measurements were systematically correlated with the governing parameters to elucidate the underlying physical mechanisms influencing bubble morphology and evolution. Direct correlations were found between air discharge and nozzle diameter with bubble width, height, and bubble aspect ratio. At relatively low air discharge, the width and height of bubbles were nearly identical, resulting in a width-to-height ratio of unity, whereas, at relatively high air discharge, the aspect ratio of bubbles reduced from unity to 0.5, indicating that bubbles were significantly elongated in the vertical direction. The results showed that bubbles become shorter and wider when passing through an ambient with higher viscosity. A strong relationship was found between bubble rising velocity and air discharge, as bubble velocity increased by more than 40% when air discharge increased by four times. The effects of controlling parameters on the occurrence of bubble coalescence were studied by measuring the Probability Mass Function (PMF). It was found that air discharge increased the probability of coalescence, while increasing nozzle diameter and apparent viscosity reduced it.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"320 ","pages":"Article 122718"},"PeriodicalIF":4.3,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145189520","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comparative techno-economic analysis on a biogas reforming plant: Case study on partial upgrading with a pressure swing water absorption 某沼气重整装置的技术经济比较分析——以变压吸水装置部分改造为例

IF 4.3 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-29 DOI: 10.1016/j.ces.2025.122602

Loretta Salano , Marcello Maria Bozzini , Emanuele Moioli , Flavio Manenti

{"title":"Comparative techno-economic analysis on a biogas reforming plant: Case study on partial upgrading with a pressure swing water absorption","authors":"Loretta Salano , Marcello Maria Bozzini , Emanuele Moioli , Flavio Manenti","doi":"10.1016/j.ces.2025.122602","DOIUrl":"10.1016/j.ces.2025.122602","url":null,"abstract":"<div><div>The state-of-the-art biogas valorisation process is the combustion. However, the low margin for this operation fosters interest in alternative biogas valorization options. Biogas conversion into bio-syngas and the consecutive synthesis of biofuels is a promising possibility. A biogas-to-biomethanol process is analysed, using a pressure-swing water absorption unit. Three case studies are evaluated for a 1MWe biogas plant, testing the CO<sub>2</sub> removal layout for methanol production. The better performance, methanol yield of 112% and internal rate of return of 15.29%, requires a CO<span><math><msub><mrow></mrow><mn>2</mn></msub></math></span> removal upstream from the reformer unit, and only for the reacting stream. Results indicate a levelized cost of methanol of 1000 €/ton. Furthermore, the synthesis operating pressure impacts the key performance parameters, allowing for a 35% net present value increase. This paper shows that biogas reforming combined with PSWA is an ideal option to produce cheap raw material for chemical synthesis, ideal for many fuel synthesis processes.</div></div>","PeriodicalId":271,"journal":{"name":"Chemical Engineering Science","volume":"321 ","pages":"Article 122602"},"PeriodicalIF":4.3,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145183270","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Progress in recovering metals from decommissioned batteries using deep eutectic solvents 使用深度共晶溶剂从退役电池中回收金属的进展

IF 4.7 2区工程技术

Chemical Engineering Science Pub Date : 2025-09-29 DOI: 10.1016/j.ces.2025.122701

Yan Zhang, Tongtong Xia, Ying Xu, Yinglong Wang, Peizhe Cui, Zhaoyou Zhu, Guoxuan Li

引用次数: 0