South African Journal of Chemical Engineering最新文献_第10页

Quantum mechanical investigation of polypyrrole-MXene nanocomposite as an electrode material for magnesium-ion batteries 聚吡咯- mxene纳米复合材料作为镁离子电池电极材料的量子力学研究

Q1 Social Sciences

South African Journal of Chemical Engineering

Pub Date : 2025-08-14 DOI: 10.1016/j.sajce.2025.08.006

Anthony Chidi Ezika , Williams Kehinde Kupolati , Emmanuel Rotimi Sadiku , Gbolahan Joseph Adekoya

The current challenge in energy storage technologies lies in identifying efficient electrode materials for Magnesium-ion (Mg-ion) batteries, motivating the exploration of the energy storage capabilities of Polypyrrole-MXene (Ti₂CO₂) nanocomposites as a potential solution to enhance battery performance. Hence, in this paper, quantum mechanical simulations were employed to examine the capability of energy storage of Polypyrrole-MXene (Ti₂CO₂) filled nanocomposite. The electronic structures, adsorption energies, and adsorption site of Mg@PPy/MXene (Ti₂CO₂) nanocomposite were investigated. The results reveal that Mg-ions on MXene/PPy nanocomposite have a very high adsorption energy of -0.84 eV. The distance of Mg-ion adsorption from the MXene’s surface at the bridge site is 2.75 Å. However, its distance from the PPy is considerably farther at 2.83 Å. The electron difference study, using the charge transfer analysis, revealed that physisorption is the dominating adsorption mechanism for the Mg-ion in the system. The electrode's propensity to transport electrons during the electrochemical reaction is shown by the projected density of state (PDOS), and its energy bandgap is 0.05. Consequently, the MXene (Ti₂CO₂) /PPy nanocomposite might be used as an Mg-ion electrode in battery applications.

当前储能技术的挑战在于确定镁离子（Mg-ion）电池的高效电极材料，促使人们探索聚吡咯- mxene （Ti2CO2）纳米复合材料的储能能力，作为提高电池性能的潜在解决方案。因此，本文采用量子力学模拟来检验聚吡咯- mxene （Ti2CO2）填充纳米复合材料的储能能力。研究了Mg@PPy/MXene （Ti2CO2）纳米复合材料的电子结构、吸附能和吸附部位。结果表明，MXene/PPy纳米复合材料对镁离子的吸附能高达-0.84 eV。MXene在桥位的吸附距离为2.75 Å。然而，它与PPy的距离远得多，为2.83 Å。利用电荷转移分析的电子差研究表明，物理吸附是镁离子在体系中的主要吸附机制。电极在电化学反应过程中输运电子的倾向由状态的投射密度（PDOS）表示，其能带隙为0.05。因此，MXene (Ti2CO2) /PPy纳米复合材料可作为镁离子电极应用于电池。

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引用次数: 0

A review of the co-pyrolysis of low-rank coals and microalgae biomass for fuel production 低阶煤与微藻生物质共热解制备燃料研究进展

Q1 Social Sciences

South African Journal of Chemical Engineering

Pub Date : 2025-08-11 DOI: 10.1016/j.sajce.2025.08.005

Hope Baloyi , Bilal Patel

This review comprehensively examines recent advancements in the co-pyrolysis of low-rank coal and microalgae biomass. The co-pyrolysis process aims to improve coal conversion efficiency and enhance the quality of pyrolysis products while integrating renewable biomass to facilitate cleaner fuel production. The article highlights significant research progress in coal-microalgae pyrolysis studies, concentrating on pyrolysis reactions and the underlying reaction mechanisms involving low-rank coals and various microalgae species. Key factors influencing product yield distribution, such as feedstock composition, pyrolysis temperature, heating rate, catalyst use, and reaction time, are analysed in detail. The findings indicate that optimising the blend ratio between coal and biomass substantially enhances bio-oil yield, while pyrolysis temperature significantly impacts product distribution. The heating rate is crucial for promoting pyrolysis reactions, and catalysts play a vital role in improving the efficiency of the co-pyrolysis process, particularly by increasing oil yield and improving its quality. Furthermore, the combined effect of pyrolysis temperature and blend ratio greatly influences char properties. The review concludes by emphasizing both the challenges and opportunities in implementing co-pyrolysis technology for low-rank coal and microalgae biomass, while also offering future perspectives on the practical application of this novel process.

本文综述了近年来低阶煤与微藻生物质共热解的研究进展。共热解工艺旨在提高煤的转化效率，提高热解产物质量，同时整合可再生生物质，促进清洁燃料的生产。本文重点介绍了煤-微藻热解研究的重要进展，重点介绍了低阶煤与多种微藻的热解反应及其反应机理。详细分析了影响产物收率分布的关键因素，如原料组成、热解温度、升温速率、催化剂使用和反应时间。研究结果表明，优化煤与生物质的混合比例可显著提高生物油收率，而热解温度对产物分布有显著影响。升温速率对促进热解反应至关重要，催化剂在提高共热解过程效率，特别是提高油收率和质量方面起着至关重要的作用。热解温度和掺混比的共同作用对炭的性质影响较大。综述最后强调了低阶煤和微藻生物质共热解技术的挑战和机遇，同时对该新工艺的实际应用前景进行了展望。

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引用次数: 0

Freeze- and oven-drying of red ginger juice (Zingiber officinale var. Rubrum): A comparative study on physicochemical properties, bioactive retention, and microstructural characteristics 冷冻干燥和烘箱干燥红姜汁：理化性质、生物活性保持和微观结构特征的比较研究

Q1 Social Sciences

South African Journal of Chemical Engineering

Pub Date : 2025-08-10 DOI: 10.1016/j.sajce.2025.08.004

Maisaroh , Lusiana Kresnawati Hartono , Olivia Bunga Pongtuluran , Priyo Atmaji , Sri Yuliani , Wahyu Bahari Setianto , Elvi Restiawaty , Yazid Bindar

This study evaluates the influence of drying methods and oven drying temperatures on the physicochemical properties, bioactive compounds, and microstructure of red ginger (Zingiber officinale var. Rubrum) juice powder. Two drying techniques were applied, freeze-drying (FD) and oven-drying (OD) at 40 °C to 80 °C. FD preserved the highest levels of bioactive compounds, particularly 6-gingerol, but required prolonged drying (63.0-72.0 hours) and yielded lower product mass. In contrast, OD at 50 °C provided the best compromise between processing efficiency (9.3-10.0 hours) and quality retention, maintaining high levels of total phenolic content (TPC), 6-gingerol, and antioxidant activity. Drying at ≥ 60 °C caused 6-gingerol degradation into 6-shogaol, reducing antioxidant capacity and altering color due to Maillard reactions. Scanning electron microscopy (SEM) revealed that FD retained intact microstructures, whereas OD at higher temperatures induced porosity and fragmentation. Overall, OD at 50 °C is recommended as a practical and effective method for producing high-quality red ginger juice powder on an industrial scale.

本研究考察了干燥方式和烘箱干燥温度对红姜汁粉理化性质、生物活性成分和微观结构的影响。采用冷冻干燥（FD）和烘箱干燥（OD）两种干燥技术，温度为40 ~ 80℃。FD保存了最高水平的生物活性化合物，特别是6-姜辣素，但需要长时间干燥（63.0-72.0小时），产品质量较低。相比之下，50°C的OD在加工效率（9.3-10.0小时）和质量保持之间提供了最佳折衷，保持了高水平的总酚含量（TPC）， 6-姜辣素和抗氧化活性。≥60℃干燥导致6-姜辣素降解为6-姜辣素，抗氧化能力降低，因美拉德反应而变色。扫描电镜（SEM）显示，FD保留了完整的微观结构，而高温下的OD则导致孔隙和碎裂。综上所述，推荐50℃OD法作为工业生产高品质红姜汁粉的实用有效方法。

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引用次数: 0

Antioxidant Activity of Some Apiaceae Plants Wild Distributed in Aleppo, Syria 叙利亚阿勒颇部分野生蜂科植物抗氧化活性研究

Q1 Social Sciences

South African Journal of Chemical Engineering

Pub Date : 2025-08-09 DOI: 10.1016/j.sajce.2025.08.003

Abdel Aleem Bello , Nizar Issa , Khaled Mawardi , Aline Batch

The Apiaceae family is renowned for its production of spices and dietary supplements, widely employed in both culinary and medicinal applications. This study aimed to evaluate the antioxidant capacity of methanolic extracts from 19 Apiaceae species collected in Aleppo, Syria. The total phenolic content (TPC), total flavonoid content (TFC), total antioxidant capacity, and DPPH (2,2-diphenyl-1-picrylhydrazyl) free radical scavenging activity were assessed. The results revealed significant variation in TPC and TFC among the tested species. Tordylium trachycarpum exhibited the highest phenolic content at 22.75 ± 0.32 mg gallic acid equivalents (GAE) per gram of dry extract, whereas Anthriscus caucalis showed the lowest at 8.64 ± 0.87 mg GAE/g. The maximum flavonoid content was observed in Lagoecia cuminoides (21.01 ± 1.03 mg quercetin equivalents [QUE]/g), while Torilis tenella had the lowest (4.10 ± 0.74 mg QUE/g). In terms of antioxidant activity, Helosciadium nodiflorum demonstrated the most potent DPPH radical scavenging effect, with an IC₅₀ value of 17 ± 1.73 µg/mL. In contrast, Scandix verna showed the weakest activity, with the highest IC₅₀ value of 99 ± 1.4 µg/mL. Notably, 13 out of the 19 extracts exhibited IC₅₀ values below 50 µg/mL, indicating that the majority possess very strong antioxidant potential. This study highlights several endemic Apiaceae species that are being evaluated for the first time, suggesting their potential as promising natural sources of antioxidants for pharmaceutical or nutraceutical applications.

Apiaceae家族以生产香料和膳食补充剂而闻名，广泛用于烹饪和药用。本研究旨在评价采自叙利亚阿勒颇的19种蜂科植物甲醇提取物的抗氧化能力。测定其总酚含量（TPC）、总黄酮含量（TFC）、总抗氧化能力和清除DPPH（2,2-二苯基-1-苦味酰肼基）自由基的能力。结果显示，TPC和TFC在被试物种之间存在显著差异。干提取物中酚类物质含量最高，为22.75±0.32 mg没食子酸当量/g，最低的为8.64±0.87 mg没食子酸当量/g。黄酮含量最高的是长尾草（21.01±1.03 mg槲皮素当量[QUE]/g），最低的是嫩草（4.10±0.74 mg QUE/g）。在抗氧化活性方面，太阳神草显示出最有效的DPPH自由基清除效果，IC₅0值为17±1.73µg/mL。相比之下，Scandix verna表现出最弱的活性，IC₅0值最高为99±1.4µg/mL。值得注意的是，19个提取物中有13个的IC₅0值低于50µg/mL，表明大多数具有很强的抗氧化潜力。本研究重点介绍了几种首次被评估的蜜蜂科特有物种，表明它们有潜力作为抗氧化剂的天然来源，用于制药或营养保健应用。

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引用次数: 0

A novel approach incorporating Gibbs free energy of mixing to model the environmental impact of industrial brine treatment processes: a case study of hydrometallurgical recycling of lithium-ion batteries 一种结合吉布斯混合自由能的新方法来模拟工业盐水处理过程对环境的影响：锂离子电池湿法冶金回收的案例研究

Q1 Social Sciences

South African Journal of Chemical Engineering

Pub Date : 2025-08-08 DOI: 10.1016/j.sajce.2025.08.002

Roelof Frederick Maritz, Guven Akdogan, Christie Dorfling

The water quality of different industrial effluent streams, produced by various chemical and metallurgical processes, is liable to vary greatly which makes it difficult to compare the environmental impact of unique industrial effluent streams. When performing life cycle assessment studies for chemical processes, researchers are often left using generalised effluent treatment datasets to model their effluent streams. This approach disregards the thermodynamic properties of the effluent streams and only considers the volume of effluent being treated. The aim of this investigation was to develop a simplified, consistent methodology for modelling the environmental impact of unique industrial effluent streams. The proposed method primarily involves calculating the Gibbs free energy of mixing which can then be analysed as either a regular- or a specific energy value, thereby highlighting the importance of both improving effluent quality and reducing effluent quantity to minimise the environmental impact of treating industrial effluent. Subsequently, to approximate the actual energy requirement for treating each individual effluent stream, the Gibbs free energy of mixing may be divided by the exergetic efficiency of the appropriate effluent treatment technology for that specific effluent stream. To illustrate the utilisation of this methodology, a case study was performed which compared the environmental impact of effluent streams produced by different hydrometallurgical lithium-ion battery recycling plants. The process with the lowest specific effluent impact made use of citric acid as leaching reagent in comparison to a more traditional sulphuric acid-based lithium-ion battery recycling process. However, the citric acid-based process had a larger volume of effluent to treat and ultimately required more energy to achieve complete theoretical separation of the contaminants from the effluent than the sulphuric acid-based process.

由各种化学和冶金过程产生的不同工业废水的水质可能差别很大，这使得难以比较不同工业废水对环境的影响。在对化学过程进行生命周期评估研究时，研究人员经常使用通用的污水处理数据集来模拟其污水流。这种方法不考虑流出流的热力学性质，只考虑被处理的流出量。这项调查的目的是开发一种简化的、一致的方法，对独特的工业废水流的环境影响进行建模。所提出的方法主要涉及计算吉布斯混合自由能，然后可以将其作为常规或特定能量值进行分析，从而突出了改善废水质量和减少废水量的重要性，以尽量减少处理工业废水对环境的影响。随后，为了近似处理每个单独流出流的实际能量需求，混合的吉布斯自由能可以除以该特定流出流的适当流出处理技术的用能效率。为了说明该方法的应用，进行了一个案例研究，比较了不同湿法冶金锂离子电池回收厂产生的废水对环境的影响。与传统的硫酸基锂离子电池回收工艺相比，该工艺使用柠檬酸作为浸出试剂，对废水的影响最小。然而，与硫酸法相比，柠檬酸法需要处理的废水量更大，最终需要更多的能量才能从废水中完全分离污染物。

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引用次数: 0

Conjugate magnetohydrodynamic free convection of internal heat-producing nanofluid in a corrugated square chamber containing a heat-producing solid block 在含有发热固体块的方形波纹腔中，内部发热纳米流体的共轭磁流体力学自由对流

Q1 Social Sciences

South African Journal of Chemical Engineering

Pub Date : 2025-08-08 DOI: 10.1016/j.sajce.2025.08.001

Mohammad Shakhawat Khan, Parnika Chowdhury, Juthi Hira, Sumon Saha

This study examines entropy dissipation and thermal transport in a square-shaped enclosure with wavy side walls occupied by heat-generating ethylene glycol-based copper nanofluid, subject to magnetohydrodynamic effects. A copper-based heat-producing solid block is centrally placed at the bottom wall, acting as the system’s primary heat source. The numerical model is formulated based on the governing Navier-Stokes and heat transport equations for the nanofluid domain and the heat conduction equation for the solid domain. These equations are simultaneously solved utilizing the Galerkin finite element method. A comprehensive parametric analysis is conducted to evaluate the influences of Rayleigh number (10⁴ ≤ Ra ≤ 10⁷), Hartmann number (0 ≤ Ha ≤ 20), internal heat production parameter of the nanofluid (0.10 ≤ Δ_nf ≤ 0.50), dimensionless corrugation amplitude (0.01 ≤ A ≤ 0.05), corrugation frequency (2.5 ≤ f ≤ 4.5) and solid block geometries on the thermal behavior and fluid movement inside the enclosure. The simultaneous investigation of various shapes of a heat-generating solid block immersed in a heat-generating nanofluid under magnetic influence inside a corrugated square cavity represents the primary novel contribution of this study to the field of thermo-fluidic convection. The results indicate a 40% enhancement in the heat transfer rate when a square-shaped solid block is combined with increased corrugation amplitude and reduced corrugation frequency, without a magnetic field and at a minimal nanofluid internal heat generation coefficient.

本研究考察了受磁流体力学效应影响的方形外壳的熵耗散和热输运，该外壳的波浪侧壁由产生热量的乙二醇基铜纳米流体占据。底部墙壁中央放置了一个铜基发热固体块，作为系统的主要热源。数值模型是基于纳米流体域的控制Navier-Stokes方程和热输运方程以及固体域的热传导方程建立的。利用伽辽金有限元法同时求解了这些方程。通过综合参数分析，评价了瑞利数（104≤Ra≤107）、哈特曼数（0≤Ha≤20）、纳米流体内部产热参数（0.10≤Δnf≤0.50）、无量纲波纹幅值（0.01≤A≤0.05）、波纹频率（2.5≤f≤4.5）和固体块几何形状对管壁内热行为和流体运动的影响。同时研究不同形状的发热固体块在磁影响下浸入发热纳米流体中，这代表了本研究对热流体对流领域的主要新颖贡献。结果表明，在没有磁场和纳米流体内部产热系数最小的情况下，方形固体块体与增大波纹振幅和减小波纹频率相结合，传热率提高了40%。

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引用次数: 0

Parameter optimization of biochar pressing into a briquette for energy use 生物炭压成能源型煤的参数优化

Q1 Social Sciences

South African Journal of Chemical Engineering

Pub Date : 2025-08-06 DOI: 10.1016/j.sajce.2025.07.016

Samuel Tesfaye Mekonone, Dilom Girmay

Charcoal production in Ethiopia primarily relies on wood and timbers, utilizing traditional and inefficient processes that are negatively impacting the environment. Recent studies have examined alternative sources, such as agricultural residues, aquatic weeds, and urban solid waste, especially focusing on converting water hyacinth, abundant in Lake Tana and affecting its ecology, into char using a retort kiln technology. The focus of this research is pressing of the char into cylindrical shapes of briquettes to improve the quality by having a high fixed carbon, heating value, and density, a low burning rate, and a short ignition time, processed with varying parameters such as binder ratio, pressing pressure, and dwell time optimized using the Taguchi-Gray Relational method. The fixed carbon content and heating value were measured using a bomb calorimeter, while the density was measured with a pycnometer. The ignition time and burning were assessed by simple size and time monitoring approaches. The optimal charcoal, processed at the optimal pressure (P = 6 MPa), binding ratio (15 %), and dwelling time (t_D=30 s), is characterized by its composition of 45 % fixed carbon, a heating value of 21MJ/g, a density of 0.768 g/cm³, an ignition time of 89.292 s, and a burning rate 0.255 g/min. The findings of this study demonstrate that the optimized briquettes exhibit a high heating value, thereby showcasing their potential as a substitute for traditional wood charcoal and as a means of reducing environmental degradation. In addition, it presents an opportunity to enhance water hyacinth removal strategies for maintaining the ecological balance of water bodies.

埃塞俄比亚的木炭生产主要依靠木材和木材，利用传统和低效的工艺，对环境产生负面影响。最近的研究已经检查了其他来源，如农业残留物、水生杂草和城市固体废物，特别是侧重于将塔纳湖丰富并影响其生态的水葫芦转化为焦炭。本研究的重点是将焦炭压制成圆柱形的型煤，以提高其固定碳、热值和密度，低燃烧速度和短点火时间，并通过不同的参数（如粘合剂比、压制压力和使用田口-格雷关联法优化的停留时间）来提高质量。固定碳含量和热值用弹量热计测定，密度用浓度计测定。通过简单的尺寸和时间监测方法来评估点火时间和燃烧情况。在最佳压力（P = 6 MPa）、结合比（15%）、停留时间（tD=30 s）条件下制备的最佳炭，其特点是：固定碳含量45%，热值21MJ/g，密度0.768 g/cm3，着火时间89.292 s，燃烧速率0.255 g/min。这项研究的结果表明，优化后的型煤具有很高的热值，从而显示出它们作为传统木炭替代品和减少环境退化手段的潜力。此外，这为加强水葫芦清除策略以维持水体生态平衡提供了机会。

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引用次数: 0

Natural meatball preservative using edible coating from modified shrimp shells chitosan and durian skin liquid smoke 天然肉丸防腐剂采用可食用涂层，由改性虾壳、壳聚糖和榴莲皮烟熏液制成

Q1 Social Sciences

South African Journal of Chemical Engineering

Pub Date : 2025-07-31 DOI: 10.1016/j.sajce.2025.07.014

Muhammad Faisal , Suraiya Kamaruzzaman , Mukhlishien , Hera Desvita

This research aimed to evaluate the ability of edible coating from a combination of shrimp shell chitosan and durian skin liquid smoke to extend the shelf life of meatball. In this context, an edible coating was made by dissolving chitosan with various concentrations of 1 % (C1), 1.5 % (C2) and C3 (2 %) into liquid smoke at temperatures (300 °C (T1), 340 °C (T2), 380 °C (T3), and T4 (420 °C). Furthermore, preservation was performed by soaking the meatball in a solution for 15 min and storing at room temperature. The observations of the decrease in the durability of the meatball were carried out every 4 h for 5 days. Considering this, the ability to preserve meatball was evaluated through the Total Volatile Base-Nitrogen (TVB-N) test, Total Plate Count (TPC), antibacterial activity test, and Most Probable Number (MPN) Escherichia coli. The results showed that edible coating with 2 % chitosan concentration provided the best durability, with a shelf life of 88 h before a significant decrease in quality. The TVB-N value remained within safe limits (<20.45 mgN/100 g), while the 4.37 × 10⁴ CFU/g of bacterial colonies were below the maximum standard of 80 h. The edible coating exhibited notable antibacterial activity, as evidenced by inhibition zone diameters of 6.37, 6.09, 8.05, and 7.63 mm againts Staphylococcus aureus, Bacillus subtilis, E. coli, and Salmonella enterica sv. Typhimurium, respectively. The MPN test showed that the sample with 2 % chitosan was within the consumption limits of 68 h. Therefore, edible coating based on durian skin liquid smoke-chitosan was an effective and environmentally friendly alternative in extending the shelf life of meatball and could also reduce the use of synthetic preservatives in the food industry.

研究了虾壳壳聚糖与榴莲皮液烟复合可食用涂层对肉丸保质期的影响。在这种情况下，将不同浓度的壳聚糖(1% （C1), 1.5% （C2）和C3(2%)）在300°C (T1), 340°C (T2), 380°C （T3）和T4（420°C）的温度下溶解在液体烟雾中，制成可食用的涂层。此外，保存的方法是将肉丸浸泡在溶液中15分钟，并在室温下保存。每隔4小时观察一次肉丸的耐久性下降情况，持续5天。考虑到这一点，通过总挥发性碱基氮（TVB-N）测试、总平板计数（TPC）测试、抗菌活性测试和大肠杆菌最可能数（MPN）测试来评估肉丸的保存能力。结果表明，壳聚糖浓度为2%时，食用包衣的耐久性最佳，保存期为88 h，之后质量显著下降。ttb - n值保持在安全范围内（20.45 mgN/100 g），而菌落4.37 × 10⁴CFU/g低于80 h的最大标准。可食用涂层表现出显著的抗菌活性，对金黄色葡萄球菌、枯草芽孢杆菌、大肠杆菌和肠炎沙门氏菌的抑菌带直径分别为6.37、6.09、8.05和7.63 mm。分别培养。MPN试验结果表明，添加2%壳聚糖的样品在68 h的食用极限内。因此，基于榴莲皮液体烟熏壳聚糖的食用涂层是一种有效的、环保的延长肉丸保质期的替代品，也可以减少食品工业中合成防腐剂的使用。

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引用次数: 0

Mixture models inspired by the Kolmogorov-Arnold representation theorem 由Kolmogorov-Arnold表示定理启发的混合模型

Q1 Social Sciences

South African Journal of Chemical Engineering

Pub Date : 2025-07-28 DOI: 10.1016/j.sajce.2025.07.011

W.W. Focke

Physical property models were developed to predict temperature-dependent multicomponent data using only temperature-independent binary parameters and pure component property temperature dependence. The Kolmogorov-Arnold representation theory was used to extend the linear blending rules and the Padé-like expressions describing the variation of physical properties of ideal solutions with composition. The effectiveness of correlating density, viscosity, refractive index and surface tension using this concept was tested. Ten ternary systems at either three or four different temperatures were regressed and compared to an ideal solution case. It was found that the four-parameter Kolmogorov-Arnold (KA) model performed excellently when the data regression included the full datasets. Unfortunately, the KA model may be too flexible, leading to overfitting binary data when applied to predicting ternary data.

开发了物理性质模型，仅使用与温度无关的二元参数和纯组分性质温度依赖来预测与温度相关的多组分数据。利用Kolmogorov-Arnold表示理论，推广了线性混合规则和描述理想溶液物理性质随组分变化的类pad表达式。利用这一概念对密度、粘度、折射率和表面张力进行关联的有效性进行了测试。在三种或四种不同温度下对十种三元体系进行了回归，并与理想溶液情况进行了比较。发现四参数Kolmogorov-Arnold （KA）模型在包含完整数据集的数据回归中表现优异。不幸的是，KA模型可能过于灵活，在应用于预测三元数据时导致过拟合二进制数据。

引用次数: 0

Investigation of toluene alkylation with hept-1-ene over fresh and modified h-beta catalysts according to apparent activation energy values 根据表观活化能研究新鲜和改性h- β催化剂上甲苯与庚-1-烯的烷基化反应

Q1 Social Sciences

South African Journal of Chemical Engineering

Pub Date : 2025-07-28 DOI: 10.1016/j.sajce.2025.07.010

Ali Al-Shathr , Bashir Y. Al-Zaidi , Safa Aal-Kaeb , Zaidoon M. Shakor , Hasan Sh. Majdi , May A. Alsaffar , Muhannad A.E. Al-Saedy , Ahmed Majeed Jassem , Ramzy S. Hamied , Firas K. Al-Zuhairi , Adnan A. AbdulRazak , Talib M. Albayati , James McGregor

This work has demonstrated improved conversion and selectivity and reduced coking in the alkylation of toluene with hept‑1-ene to linear alkyl methyl benzenes over onto H-beta (Si/Al = 367), desilicated H-beta (Si/Al = 231) and dealuminated H-beta (Si/Al = 563) zeolite catalysts. Additionally, kinetic modelling provided support for the proposed reaction mechanism, facilitating the design of improved catalysts for this reaction. The production of linear alkyl methyl benzenes is of critical import in the manufacture of detergents, a rapidly growing sector globally, however currently processes are limited by catalyst deactivation as a result of coke deposition. The properties of the parent and modified catalysts were analysed using XRD, FTIR, SEM, ICP-AES, TGA, and BET surface area. The results indicate that both types of catalysts whose structural framework was modified via acid or base leaching treatment techniques had improved catalytic activity, leading to an enhancement in the conversion and selectivity towards double-bond isomerisation and alkylation products. In addition, the experimental results were fitted using a reaction scheme consisting of seven components and thirteen reactions. Nonlinear optimization (genetic algorithm technique) with numerical integration (4th order Runge-Kutta) was utilized to predict the kinetic parameters, while Matlab 2021a software was used to perform all computation. The mean relative errors (MRE) values estimated from comparing experimental and model-predicted outcome data showed remarkable agreement.

这项工作证明了在h - β (Si/Al = 367)、脱硅h - β (Si/Al = 231)和脱铝h - β (Si/Al = 563)沸石催化剂上，甲苯与辛- 1-烯烷基化成线性烷基甲基苯的转化率和选择性得到改善，并减少了结焦。此外，动力学模型为所提出的反应机理提供了支持，促进了该反应的改进催化剂的设计。线性烷基甲基苯的生产对全球快速增长的洗涤剂制造业至关重要，但目前由于焦炭沉积导致催化剂失活，生产过程受到限制。采用XRD、FTIR、SEM、ICP-AES、TGA和BET比表面积等方法对母催化剂和改性催化剂的性能进行了分析。结果表明，通过酸浸或碱浸处理技术对两种类型的催化剂进行结构框架改性后，其催化活性都有所提高，导致双键异构化和烷基化产物的转化率和选择性增强。另外，用7组分13个反应的反应方案拟合了实验结果。采用非线性优化（遗传算法技术）和数值积分（四阶龙格-库塔）预测动力学参数，并采用Matlab 2021a软件进行全部计算。通过比较实验和模型预测结果数据估计的平均相对误差（MRE）值显示出显著的一致性。

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引用次数: 0