Journal of the Taiwan Institute of Chemical Engineers最新文献_第7页

Unraveling the role of oxygen species in Pt/MnO2 catalysts for low-temperature HCHO abatement: A precursor-dependent study 揭示氧在Pt/MnO2催化剂中用于低温HCHO减排的作用：前体依赖研究

IF 6.3 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers

Pub Date : 2025-12-08 DOI: 10.1016/j.jtice.2025.106541

Wei Tong , Jie Yang , Yaxiong Ji , Hongli Wu

Backgrounds

Formaldehyde (HCHO) is a hazardous indoor pollutant requiring efficient low-temperature abatement. Catalytic oxidation effectiveness hinges on active oxygen species generation.

Methods

Pt/δ-MnO₂ catalysts were synthesized using five manganese precursors (acetate, sulfate, carbonate, chloride, nitrate) via impregnation-reduction. Catalytic performance was assessed for HCHO oxidation (200–460 ppm, 80,000 mL/(g·h)), with mechanisms probed via in situ DRIFTS, DFT, XPS, EPR, Raman, H₂-TPR, SEM, TEM and N₂ adsorption-desorption.

Significant findings

Pt/MnO₂-S (sulfate-derived) achieved 100 % HCHO conversion at 50 °C (200 ppm, 80,000 mL/(g·h)), outperforming other precursors due to its abundant oxygen vacancies (EPR/XPS) and high metallic Pt° content (55 %, XPS). In situ DRIFTS and DFT calculations revealed that Pt nanoparticles and oxygen vacancies synergistically generate active oxygen species, enabling a dual-path "butterfly mechanism": Under O₂-rich conditions, surface radicals (O, OH) dominate oxidation to CO₂/H₂O; in O₂-deficient environments, lattice oxygen participates, accumulating formate intermediates. Pt/MnO₂-S exhibited exceptional stability (100 % conversion at 460 ppm for >4 h) and recyclability. The work establishes oxygen vacancy engineering as critical for enhancing Pt-MnO₂ interfacial reactivity.

甲醛（HCHO）是一种有害的室内污染物，需要有效的低温减排。催化氧化的效果取决于活性氧的生成。方法以五种锰前驱体（乙酸、硫酸盐、碳酸盐、氯化物、硝酸盐）为原料，通过浸渍还原法制备spt /δ-MnO2催化剂。考察了HCHO氧化（200-460 ppm, 80000 mL/(g·h)）的催化性能，并通过原位漂移、DFT、XPS、EPR、拉曼、H2-TPR、SEM、TEM和N2吸附-解吸探讨了机理。spt /MnO2-S（硫酸盐衍生）在50°C （200 ppm, 80,000 mL/(g·h)）下实现了100%的HCHO转化，由于其丰富的氧空位（EPR/XPS）和高金属Pt°含量（55%，XPS），优于其他前驱体。原位漂移和DFT计算表明，Pt纳米颗粒和氧空位协同产生活性氧，实现了双程“蝴蝶机制”：在富氧条件下，表面自由基（O， OH）主导氧化生成CO2/H2O；在缺乏o2的环境中，晶格氧参与，积累甲酸酯中间体。Pt/MnO2-S表现出优异的稳定性（在460ppm下4小时转化率100%）和可回收性。这项工作建立了氧空位工程是提高Pt-MnO2界面反应性的关键。

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引用次数: 0

Effect of transition metals (Co, Ni, Fe) on methanol selective catalytic oxidation performance of CeMOy mixed oxide catalysts 过渡金属（Co, Ni, Fe）对CeMOy混合氧化物催化剂甲醇选择性催化氧化性能的影响

IF 6.3 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers

Pub Date : 2025-12-08 DOI: 10.1016/j.jtice.2025.106565

Junhao Jing , Zhitao Han , Liangzheng Lin , Sihan Yin , Tingjun Liu , Chuanqiu Gao , You Tian , Dong Ma

Background

Methanol selective catalytic oxidation (CH₃OH-SCO) is an effective technology for CH₃OH removal. However, the development of catalysts with excellent stability, cost-effectiveness, and high activity at low temperatures remains a major challenge in reducing unburned methanol emissions from methanol-fueled engines.

Methods

In this study, CeMO_y (M = Co, Ni, Fe) mixed oxide catalysts were synthesized via the sol-gel method and characterized by XRD, XPS, EPR, H₂-TPR, O₂-TPD, CO₂-TPD, and in-situ DRIFTS to investigate the influence of transition metals on CH₃OH-SCO performance.

Significant findings

Catalytic activity tests demonstrated that the CeCoO_y catalyst exhibited the best performance, achieving 90 % methanol conversion at 173 °C and maintaining complete conversion without detectable byproducts over a broad temperature range (200–450 °C). Furthermore, the CeCoO_y catalyst showed excellent stability and sulfur resistance. Characterization analyses revealed that its superior catalytic performance was attributed to the enhanced interfacial effect between CeO₂ and Co₃O₄. In-situ DRIFTS analysis confirmed that methanol oxidation followed the Mars-van Krevelen (MvK) mechanism. This study clarified the role of different transition metals in modulating oxygen vacancies, oxygen species, and basic sites in CeMO_y catalysts, providing guidance for the design of efficient and low-cost mixed oxide catalysts.

甲醇选择性催化氧化（CH3OH- sco）是一种有效的脱除CH3OH的技术。然而，开发具有优异稳定性、成本效益和低温高活性的催化剂仍然是减少甲醇燃料发动机未燃烧甲醇排放的主要挑战。方法采用溶胶-凝胶法制备了CeMOy （M = Co, Ni, Fe）混合氧化物催化剂，并采用XRD、XPS、EPR、H2-TPR、O2-TPD、CO2-TPD和原位漂移等手段对催化剂进行了表征，研究过渡金属对CH3OH-SCO性能的影响。催化活性测试表明，CeCoOy催化剂表现出最好的性能，在173°C时达到90%的甲醇转化率，并且在200-450°C的宽温度范围内保持完全转化而无可检测的副产物。此外，该催化剂还具有良好的稳定性和抗硫性能。表征分析表明，其优异的催化性能归因于CeO2与Co3O4之间的界面效应增强。原位漂移分析证实甲醇氧化遵循火星-范-克雷文（MvK）机制。本研究阐明了不同过渡金属对CeMOy催化剂中氧空位、氧种类和碱基的调节作用，为设计高效、低成本的混合氧化物催化剂提供指导。

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引用次数: 0

Alkali modification and nitrogen doping synergistically regulate sludge-derived biochar for persulfate activation and organic pollutant degradation 碱改性和氮掺杂协同调节污泥源生物炭的过硫酸盐活化和有机污染物降解

IF 6.3 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers

Pub Date : 2025-12-08 DOI: 10.1016/j.jtice.2025.106569

Yujie Zhang, Shoulong Peng, Siyu Zhang, Jiani Li

Given the increasing organic pollution in industrial wastewater and the disposal risks of municipal sludge, developing advanced oxidation technology based on sludge-derived biochar-activated peroxymonosulfate (PMS) is highly promising. In this study, a series of sludge-derived biochars (SSB) were prepared via alkali modification and nitrogen doping, and their performance and mechanism in activating PMS for the degradation of organic pollutants were systematically investigated. After alkali modification, the surface of biochar becomes much rougher, and meanwhile the functional group C=O appears. After urea doping, the biochar exhibits a more porous characteristic, and the increased nitrogen species can enhance the electron transfer ability. Experimental results demonstrated that the 0.5-SSB-3/PMS reaction system could rapidly oxidize and degrade multiple organic pollutants. Characterization via SEM and BET revealed that the modified biochar has a rough surface and a relatively distinct pore structure, while both its pore size and pore volume are increased. Mechanistic investigations revealed that non-radical singlet oxygen (¹O₂) served as the dominant reactive species. On the one hand, it is generated by the self-decomposition of PMS; on the other hand, it is generated by the activation of PMS by special structures such as C=O, pyridinic N, and graphitic N. The catalyst maintained high efficiency across a wide pH range (3–9), and the 0.5-SSB-3/PMS system still achieved 90.7% pollutant degradation after five reuse cycles. This study provides valuable insights into the resource utilization of sludge and the degradation of organic pollutants.

鉴于工业废水中有机污染的日益增加和城市污泥的处置风险，开发基于污泥源生物炭活化过氧单硫酸根（PMS）的高级氧化技术是非常有前景的。本研究通过碱改性和氮掺杂制备了一系列污泥源生物炭（SSB），并对其激活PMS降解有机污染物的性能和机理进行了系统研究。碱改性后的生物炭表面变得更加粗糙，同时出现了官能团C=O。尿素掺杂后的生物炭表现出更多孔的特性，增加的氮种可以增强电子传递能力。实验结果表明，0.5-SSB-3/PMS反应体系能够快速氧化降解多种有机污染物。SEM和BET表征表明，改性后的生物炭表面粗糙，孔隙结构相对清晰，孔径和孔体积均有所增大。机理研究表明，非自由基单线态氧（1O2）是主要的反应物质。它一方面是由PMS自分解产生的；另一方面，它是由C=O、吡啶N和石墨N等特殊结构对PMS的活化产生的。催化剂在较宽的pH范围（3-9）内保持了较高的效率，0.5-SSB-3/PMS体系在重复使用5次后仍能达到90.7%的污染物降解率。本研究为污泥资源化利用和有机污染物的降解提供了有价值的见解。

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引用次数: 0

Predictive tuning strategies for different classes of delay dominant chemical processes 不同类型延迟优势化学过程的预测调谐策略

IF 6.3 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers

Pub Date : 2025-12-05 DOI: 10.1016/j.jtice.2025.106570

Prabir Singha , Dipjyoti Das , Sudipta Chakraborty

Background:

Delay-dominant processes are characterized by significant time lags between input actions and output responses. Accounting for these delays is crucial in control design to avoid oscillations and achieve accurate set-point tracking. This study proposes a novel target-loop-based Smith Predictor PID (Proportional-Integral-Derivative) tuning methodology tailored for various delay-dominant systems, including stable, unstable, integrating, double integrating, and inverse response processes.

Methods:

A Stabilizing/ disturbance rejection controller is first designed based on the Maximum Sensitivity (

M_{s}

) criterion. Using both stability margin and

M_{s}

, a set-point tracking controller is then developed. To further improve performance under plant dynamics variation, a derivative action is introduced in the outer loop.

Significant findings

: Step-by-step design calculations are provided, and the controller’s effectiveness is quantitatively evaluated using error indices such as Integral Square Error (ISE), Integral Time Absolute Error (ITAE), and Integral Absolute Error (IAE). Lastly, the suggested design is experimentally validated with a Two-Tank system setup.

背景：延迟主导过程的特点是输入动作和输出响应之间存在显著的时间滞后。考虑这些延迟在控制设计中是至关重要的，以避免振荡和实现精确的设定点跟踪。本研究提出了一种新的基于目标环的Smith预测器PID（比例-积分-导数）整定方法，适用于各种延迟主导系统，包括稳定、不稳定、积分、双积分和逆响应过程。方法：首先基于最大灵敏度（Ms）准则设计一种稳定/抗扰控制器。利用稳定裕度和Ms，设计了一种设定值跟踪控制器。为了进一步提高在植物动态变化下的性能，外环引入了一个导数作用。重要发现：提供了一步一步的设计计算，并使用误差指标如积分平方误差（ISE）、积分时间绝对误差（ITAE）和积分绝对误差（IAE）对控制器的有效性进行了定量评估。最后，通过双罐系统的实验验证了所建议的设计。

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引用次数: 0

Suppression mechanism of chloride salts-based composite dry water against purified terephthalic acid dust explosion 氯盐基复合干水对净化对苯二甲酸粉尘爆炸的抑制机理

IF 6.3 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers

Pub Date : 2025-12-05 DOI: 10.1016/j.jtice.2025.106561

Qingjun Xia , Yunqiang Wu , Xundong Zhang , Zhengwei Li , Qingwu Zhang , Yajie Bu , Yuan Yu , Juncheng Jiang

Background

The widespread production and utilization of purified terephthalic acid (PTA) dust in the chemical industry pose significant explosion hazards, driving the need for efficient suppression technologies. Composite dry water (DW) suppressants functionalized with abundant and recyclable chloride salts (NaCl, KCl, CaCl₂) were developed to address this risk.

Methods

The explosibility of PTA, the suppression effectiveness and mechanism of composite DW were systematically investigated using a 20-L explosion chamber and physicochemical analyses. The pyrolysis characteristics and gaseous species were investigated through thermogravimetry coupled with Fourier transform infrared spectroscopy (TG-FTIR) analysis.

Significant findings

The results confirmed the severe explosibility of PTA, with a maximum explosion pressure (P_max) of 6.3 bar and deflagration index (K_St) of 116 bar·m·s^-1. Its decomposition generated gaseous aromatics and olefins, with subsequent combustion mainly controlled by homogeneous reactions. All composite DW agents significantly reduced the explosion parameters of PTA, outperforming both pure DW and powdered chloride salts, with efficiency enhanced alongside increased additive loading. Notably, KCl-based DW exhibited better performance, achieving complete explosion scavenging at a 40% addition ratio across all its formulations. The suppression mechanism was attributed to a synergistic effect: physical actions involving water evaporation cooling and silica coating that delays pyrolysis, combined with chemical radical scavenging to disrupt combustion chain reactions. These findings affirm that chloride salts-based composite DW, particularly the KCl-modified DW, presents a highly effective and promising strategy for mitigating PTA dust explosion risks in industrial scenarios.

化学工业中广泛生产和使用的纯化对苯二甲酸（PTA）粉尘具有重大的爆炸危险，因此需要高效的抑制技术。为了解决这一问题，研究人员开发了含有大量可回收氯盐（NaCl, KCl, CaCl2）的复合干水（DW）抑制剂。方法采用20 l爆炸室对PTA的爆炸性能、复合DW的抑制效果及机理进行了系统研究和理化分析。采用热重法结合傅里叶变换红外光谱（TG-FTIR）对热解特征和气态组分进行了研究。结果证实了PTA的严重爆炸，最大爆炸压力（Pmax）为6.3 bar，爆燃指数（KSt）为116 bar·m·s-1。其分解生成气态芳烃和烯烃，随后的燃烧主要由均相反应控制。所有复合DW剂都显著降低了PTA的爆炸参数，优于纯DW和粉末状氯化物盐，效率随着添加剂负荷的增加而提高。值得注意的是，kcl基DW表现出更好的性能，在所有配方中添加比例为40%时都能实现完全的爆炸清除。抑制机理归因于协同效应：物理作用包括水蒸发冷却和二氧化硅涂层延迟热解，结合化学自由基清除破坏燃烧链反应。这些研究结果证实，氯盐基复合DW，特别是氯化钾改性DW，在工业场景中是一种非常有效和有前途的降低PTA粉尘爆炸风险的策略。

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引用次数: 0

Engineered miniature CRISPR activation system promotes dodecanedioic acid production in Candida viswanathii 工程微型CRISPR激活系统促进viswanathii念珠菌十二烷二酸的产生

IF 6.3 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers

Pub Date : 2025-12-04 DOI: 10.1016/j.jtice.2025.106548

Nam Ngoc Pham , Chih-Hsuan Chien , Chin-Wei Chang, Yu-Chen Hu

Background

Dodecanedioic acid (DDA) is a valuable monomer with broad industrial applications. The yeast Candida viswanathii can convert dodecane into 12-carbon DDA, making it an attractive host for metabolic engineering toward sustainable production. A recently developed miniature dCasMINI protein, when fused with the VPR activator, enables efficient CRISPR activation (CRISPRa) in mammalian cells, thereby simplifying gene cloning and advancing gene therapy applications. However, its potential for metabolic engineering in yeast has yet to be explored.

Methods

We reconstituted the dCasMINI system in C. viswanathii and optimized it by modifying nuclear localization signals, sgRNA design, promoters and transcriptional activators. The redesigned system was applied to activate various endogenous genes. The impact of activating different transporter genes on DDA production was evaluated.

Significant findings

The native dCasMINI-VPR system impaired C. viswanathii growth and failed to induce gene expression. By tuning design elements and replacing VPR with another yeast activator (Med2), we established a new dCasMINI-Med2 system that enabled robust activation of both constitutive and inducible genes while minimizing growth defects. Using this system, activation of transporter genes STL1_4 and HST6 enhanced DDA titers by 13–16 %. This study repurposes dCasMINI-based CRISPRa in C. viswanathii for metabolic engineering. The optimized dCasMINI-Med2 platform expands the CRISPRa toolbox for yeasts and demonstrates that transporter regulation can alleviate metabolic bottlenecks and improve DDA biosynthesis.

十二烷二酸（DDA）是一种具有广泛工业应用价值的单体。viswanathii念珠菌可以将十二烷转化为12碳DDA，使其成为可持续生产的代谢工程的一个有吸引力的宿主。最近开发的一种微型dCasMINI蛋白，当与VPR激活因子融合时，可以在哺乳动物细胞中有效激活CRISPR (CRISPRa)，从而简化基因克隆和推进基因治疗应用。然而，它在酵母代谢工程方面的潜力还有待探索。方法通过核定位信号、sgRNA设计、启动子和转录激活子的修饰，重构了C. viswanathii dCasMINI系统，并对其进行了优化。重新设计的系统被用于激活各种内源基因。评估了激活不同转运基因对DDA产生的影响。重要发现：天然dCasMINI-VPR系统抑制了C. viswanathii的生长，并不能诱导基因表达。通过调整设计元素并用另一种酵母激活剂（Med2）替代VPR，我们建立了一个新的dCasMINI-Med2系统，该系统能够在最大限度地减少生长缺陷的同时激活构成基因和诱导基因。利用该系统，激活转运基因STL1_4和HST6可使DDA滴度提高13 - 16%。本研究将基于dcasmini的CRISPRa用于C. viswanathii的代谢工程。优化后的dCasMINI-Med2平台扩展了酵母的CRISPRa工具箱，并证明了转运体调控可以缓解代谢瓶颈，提高DDA的生物合成。

{"title":"Engineered miniature CRISPR activation system promotes dodecanedioic acid production in Candida viswanathii","authors":"Nam Ngoc Pham , Chih-Hsuan Chien , Chin-Wei Chang, Yu-Chen Hu","doi":"10.1016/j.jtice.2025.106548","DOIUrl":"10.1016/j.jtice.2025.106548","url":null,"abstract":"<div><h3>Background</h3><div>Dodecanedioic acid (DDA) is a valuable monomer with broad industrial applications. The yeast <em>Candida viswanathii</em> can convert dodecane into 12-carbon DDA, making it an attractive host for metabolic engineering toward sustainable production. A recently developed miniature dCasMINI protein, when fused with the VPR activator, enables efficient CRISPR activation (CRISPRa) in mammalian cells, thereby simplifying gene cloning and advancing gene therapy applications. However, its potential for metabolic engineering in yeast has yet to be explored.</div></div><div><h3>Methods</h3><div>We reconstituted the dCasMINI system in <em>C. viswanathii</em> and optimized it by modifying nuclear localization signals, sgRNA design, promoters and transcriptional activators. The redesigned system was applied to activate various endogenous genes. The impact of activating different transporter genes on DDA production was evaluated.</div></div><div><h3>Significant findings</h3><div>The native dCasMINI-VPR system impaired <em>C. viswanathii</em> growth and failed to induce gene expression. By tuning design elements and replacing VPR with another yeast activator (Med2), we established a new dCasMINI-Med2 system that enabled robust activation of both constitutive and inducible genes while minimizing growth defects. Using this system, activation of transporter genes STL1_4 and HST6 enhanced DDA titers by 13–16 %. This study repurposes dCasMINI-based CRISPRa in <em>C. viswanathii</em> for metabolic engineering. The optimized dCasMINI-Med2 platform expands the CRISPRa toolbox for yeasts and demonstrates that transporter regulation can alleviate metabolic bottlenecks and improve DDA biosynthesis.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"181 ","pages":"Article 106548"},"PeriodicalIF":6.3,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145681061","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}

引用次数: 0

Optimization and advanced exergy assessment of a propane-free dual mixed-refrigerant LNG liquefaction process 无丙烷双混合制冷剂LNG液化工艺优化及先进火用评价

IF 6.3 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers

Pub Date : 2025-12-04 DOI: 10.1016/j.jtice.2025.106546

Syed Ali Ammar Taqvi , Bilal Kazmi , Muhammad Aamir Khan , Dagmar Juchelková , Salman Raza Naqvi

Liquefied natural gas (LNG) production is an energy-intensive process, and mixed-refrigerant cycles dominate industrial applications. This study proposes and optimises a novel propane-free dual mixed refrigerant (DMR) configuration for LNG liquefaction using Aspen HYSYS v14 with the Peng–Robinson EOS. The system eliminates propane to enhance operational safety while maintaining high thermodynamic efficiency. Energy, exergy, and advanced exergy analyses reveal a specific energy consumption (SEC) of 0.29 kW/kg LNG and an exergy efficiency of 67.27 %. The advanced exergy assessment identifies that 68.40 % of total exergy destruction is avoidable, indicating significant potential for further efficiency gains. Comparative benchmarking confirms that the proposed configuration achieves one of the lowest reported SEC values among both propane-based and propane-free DMR cycles. This research provides a technically validated and safer pathway towards sustainable LNG production.

液化天然气（LNG）生产是一个能源密集型过程，混合制冷剂循环主导着工业应用。本研究提出并优化了一种新型的无丙烷双混合制冷剂（DMR）配置，用于使用Aspen HYSYS v14和Peng-Robinson EOS进行LNG液化。该系统不需要丙烷，以提高操作安全性，同时保持较高的热力学效率。能源、火用和高级火用分析显示，比能耗（SEC）为0.29 kW/kg LNG，火用效率为67.27%。先进的火用评估表明，68.40%的总火用破坏是可以避免的，这表明进一步提高效率的巨大潜力。对比基准测试证实，在基于丙烷和不含丙烷的DMR循环中，建议的配置达到了报告的最低SEC值之一。这项研究为实现可持续液化天然气生产提供了一条技术上经过验证且更安全的途径。

引用次数: 0

Combining PC-SAFT equation of state with COSMO-SAC for vapor-liquid equilibrium prediction 结合PC-SAFT状态方程与cosmos - sac进行气液平衡预测

IF 6.3 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers

Pub Date : 2025-12-01 DOI: 10.1016/j.jtice.2025.106550

Chen-Hsing Tseng , Yi-Ru Chen , Shiang-Tai Lin , Chieh-Ming Hsieh

Background

The PC-SAFT equation of state (EOS) has been widely applied for estimating thermodynamic properties, drug solubility, and phase equilibria in mixed systems. Accurate application of PC-SAFT to mixtures requires binary interaction parameters k_ij, which are traditionally fitted to experimental phase equilibrium data.

Methods

This study proposes a novel method to estimate the k_ij parameters by matching the excess Gibbs free energy predicted by PC-SAFT to that calculated from COSMO-SAC under defined conditions. Thus, the required k_ij values can be obtained without relying on experimental data. The approach was validated against vapor–liquid equilibrium data for 275 binary systems involving 93 compounds, including both non-associating and associating molecules.

Significant Findings

The average absolute relative deviation in pressure (AARD-P) and the average absolute deviation in vapor-phase mole fraction (AAD-y) were 4.20%, and 1.48% for non-associating systems, and 7.49% and 3.12% for associating systems, respectively. This level of accuracy is significantly better than that achieved by PC-SAFT without k_ij parameters and is comparable to the performance of COSMO-SAC. Moreover, the proposed method offers distinct advantages over COSMO-SAC alone, particularly under conditions exceeding the critical point of one component. It represents a promising predictive tool for systems lacking experimental phase equilibrium data.

PC-SAFT状态方程（EOS）已被广泛应用于估计混合系统的热力学性质、药物溶解度和相平衡。PC-SAFT对混合物的精确应用需要二元相互作用参数kij，而传统的方法是将其拟合到实验相平衡数据中。方法本研究提出了一种新的方法，通过将PC-SAFT预测的超额吉布斯自由能与COSMO-SAC计算的超额吉布斯自由能在一定条件下进行匹配来估计kij参数。因此，无需依赖实验数据即可获得所需的kij值。该方法对涉及93种化合物的275个二元体系的气液平衡数据进行了验证，包括非缔合分子和缔合分子。非缔合体系压力的平均绝对相对偏差（aad -p）和气相摩尔分数的平均绝对偏差（AAD-y）分别为4.20%和1.48%，缔合体系的平均绝对偏差为7.49%和3.12%。这一精度水平明显优于不带kij参数的PC-SAFT，与cosmos - sac的性能相当。此外，所提出的方法比cosmos - sac单独具有明显的优势，特别是在超过一个组件临界点的条件下。对于缺乏实验相平衡数据的系统，它是一种很有前途的预测工具。

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引用次数: 0

Corrosion inhibition effect of coffee skin carbon dots synthesized by hydrothermal method on cold-rolled steel in hydrochloric acid medium: Experimental and theoretical calculation study 水热法制备咖啡皮碳点对冷轧钢在盐酸介质中的缓蚀效果：实验与理论计算研究

IF 6.3 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers

Pub Date : 2025-11-30 DOI: 10.1016/j.jtice.2025.106547

Yuting Liu , Xianghong Li , Yujie Qiang , Guanben Du , Shuduan Deng

Background

In order to solve the problem of steel corrosion and seek a green corrosion inhibitor, the coffee skin carbon dots (CS-CDs) were prepared from agricultural waste coffee skin. The research investigated their corrosion inhibition effect on cold-rolled steel (CRS) immersed in 1.0 M HCl.

Methods

CS-CDs was synthesized by hydrothermal method, and its microstructure and chemical composition were characterized by transmission electron microscope (TEM), Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS). The corrosion inhibition performance of CS-CDs was investigated by weight loss method, electrochemistry, surface characterization and theoretical calculation.

Significant findings

Through weight loss testing at four temperatures ranging from 20 to 50 °C, it was found that at 40 °C, the corrosion inhibition rate of 100 mg L⁻¹ CS-CDs reached a maximum of 93 %. This behaviour conforms to the Langmuir adsorption isotherm. Electrochemical impedance spectroscopy (EIS) revealed that the charge transfer resistance increased from 46.01 Ω·cm² to 375.9 Ω·cm² with rising CS-CDs concentrations. Polarisation curves (PDP) indicated a decrease in current density from 540.63 μA cm^-2 to 77.55 μA cm^-2, confirming CS-CDs as a mixed-type inhibitor with predominant cathodic suppression. Surface characterisation revealed that after CS-CDs addition, the steel plate surface roughness decreased from 178 nm to 31.5 nm, while hydrophobicity increased from 35.05 ^o to 85.16 ^o, indicating strong adsorption of CS-CDs onto CRS. Theoretical calculations demonstrated that CS-CDs adsorb onto the Fe (110) surface via parallel physical and chemical mechanisms. This work demonstrates a promising strategy for developing plant-derived CDs as efficient and eco-friendly corrosion inhibitors.

为了解决钢铁腐蚀问题，寻求绿色缓蚀剂，以农业废弃咖啡皮为原料制备了咖啡皮碳点（CS-CDs）。研究了它们在1.0 M HCl溶液中对冷轧钢的缓蚀效果。方法采用水热法合成scs - cds，利用透射电子显微镜（TEM）、傅里叶红外光谱（FTIR）和x射线光电子能谱（XPS）对其微观结构和化学成分进行表征。采用失重法、电化学、表面表征和理论计算等方法研究了CS-CDs的缓蚀性能。通过在20 ~ 50℃四种温度下的失重试验，发现在40℃时，100 mg L -⁻¹CS-CDs的缓蚀率最高可达93%。这种行为符合Langmuir吸附等温线。电化学阻抗谱（EIS）显示，随着CS-CDs浓度的升高，电荷转移电阻从46.01 Ω·cm2增加到375.9 Ω·cm2。极化曲线（PDP）显示电流密度从540.63 μA cm-2下降到77.55 μA cm-2，证实了CS-CDs是一种以阴极抑制为主的混合型抑制剂。表面表征表明，加入CS-CDs后，钢板表面粗糙度从178 nm降低到31.5 nm，疏水性从35.05 o提高到85.16 o，表明CS-CDs在CRS上有较强的吸附作用。理论计算表明，CS-CDs通过平行的物理和化学机制吸附在Fe（110）表面。这项工作表明，开发植物源性CDs作为高效环保的缓蚀剂是一种很有前途的策略。

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引用次数: 0

Self-supported CuMoO4/S-MWCNTs@Co3O4/NF heterostructure as bifunctional electrocatalyst for efficient water splitting 自负载CuMoO4/S-MWCNTs@Co3O4/NF异质结构作为高效水分解双功能电催化剂

IF 6.3 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers

Pub Date : 2025-11-30 DOI: 10.1016/j.jtice.2025.106549

Xiong Huang , Fei Fei Dai , Kai Feng Wang , Qian Yang , Peng Xiang , Li Nan Xu , Si Ting Wang , Jing Yi Lin , Jian Hua Chen

Background

Electrochemical water splitting represents a sustainable pathway for high-purity hydrogen production. However, the intrinsic slow kinetics of the anodic oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) always lead to decreased efficiency in hydrogen production. The development of catalysts capable of efficiently catalyzing HER and OER plays a crucial role in promoting sustainable, efficient, and economical hydrogen energy production through the overall water splitting process.

Methods

In this study, we construct a self-supported CuMoO₄/S-MWCNTs@Co₃O₄/NF heterostructure catalyst through a stepwise synthesis strategy: (1) hydrothermal growth of CuMoO₄/short carboxylated multi-walled carbon nanotubes (S-MWCNTs) on NF, followed by (2) Co₃O₄ was deposited on CuMoO₄/S-MWCNTs/NF by impregnation method to obtain CuMoO₄/S-MWCNTs@Co₃O₄/NF self-supported composites.

Significant findings

The prepared self-supported CuMoO₄/S-MWCNTs@Co₃O₄/NF possesses an overpotential of only 117 mV at 50 mA cm^-2 for OER. While in the case of HER, it shows only 7 mV at 10 mA cm^-2. More importantly, the CuMoO₄/S-MWCNTs@Co₃O₄/NF catalyst, serving as both cathode and anode in overall water splitting, demonstrates a remarkable 1.18 V cell voltage at 10 mA cm^-2 in 1 M KOH, surpassing most reported non-precious metal catalysts.

电化学水分解是一种可持续的高纯度氢气生产途径。然而，阳极析氧反应（OER）和析氢反应（HER）固有的慢动力学特性往往导致产氢效率下降。高效催化HER和OER的催化剂的开发对于促进整个水裂解过程中可持续、高效、经济的制氢具有至关重要的作用。方法采用分步合成策略构建CuMoO4/S-MWCNTs@Co3O4/NF自持异质结构催化剂：(1)在NF上水热生长CuMoO4/短羧基化多壁碳纳米管（S-MWCNTs），(2)通过浸渍法在CuMoO4/S-MWCNTs/NF上沉积Co3O4，得到CuMoO4/S-MWCNTs@Co3O4/NF自持复合材料。制备的自支撑CuMoO4/S-MWCNTs@Co3O4/NF在50 mA cm-2下的过电位仅为117 mV。而在HER的情况下，它在10毫安cm-2时仅显示7毫伏。更重要的是，CuMoO4/S-MWCNTs@Co3O4/NF催化剂在整个水分解过程中同时充当阴极和阳极，在1 M KOH条件下，在10 mA cm-2条件下具有1.18 V的电池电压，超过了大多数报道的非贵金属催化剂。

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