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Biogenic nanoparticle based adsorption for chromium contaminated wastewater treatment 纳米颗粒生物吸附法处理含铬废水
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-02-09 DOI: 10.1007/s10450-025-00603-w
S. K. Nath, R. R. Dash, G. Nath

The discharge of chromium-contaminated wastewater from industries such as ferrochrome plants and leather manufacturing poses a significant environmental challenge due to the toxic and carcinogenic properties of Chromium [Cr(VI)]. Nanoparticles have emerged as one of the most effective solutions for wastewater treatment due to their high surface area, enhanced reactivity, and ability to target specific contaminants. In recent years, their eco-friendly synthesis, scalability, and efficiency in removing heavy metals and other pollutants have made them vital in addressing environmental challenges, particularly in industrial wastewater management. Their unique properties make them indispensable in modern wastewater treatment technologies. This study explores the application of biogenically synthesized titanium dioxide (TiO₂) for removal of Cr(VI) from synthetic wastewater. Lemon grass leaf extracts has been used as potential precursor in synthesis of TiO₂ nanoparticles from readily available micro size particles of TiO2 powder. The process was further enhanced by ultrasonic assistance, which promoted the formation of uniformly dispersed nanoparticles with high surface area, improving their adsorption. Experimental techniques, such as X-ray Diffraction, have been utilized to confirm the biogenic synthesis of TiO2 nanoparticles, demonstrating a size reduction from 10 μm to 35.79 nm. The nanoparticles demonstrated excellent Cr(VI) removal efficiency, achieving 84.55% reduction under optimal conditions. Among the various adsorption isotherm models, the Freundlich model proved to be the best fit, with an R² value exceeding 0.997. This method not only leverages sustainable synthesis processes but also offers potential scalability for industrial applications in waste water treatment.

由于铬的毒性和致癌性[Cr(VI)],铬铁厂和皮革制造业等工业排放的铬污染废水对环境构成了重大挑战。纳米颗粒由于其高表面积、增强的反应性和针对特定污染物的能力,已成为污水处理最有效的解决方案之一。近年来,它们的环保合成、可扩展性和去除重金属和其他污染物的效率使它们在应对环境挑战,特别是在工业废水管理方面至关重要。其独特的性能使其在现代废水处理技术中不可或缺。本研究探讨了生物合成二氧化钛(TiO 2)去除合成废水中Cr(VI)的应用。以柠檬草叶提取物为前驱体,制备了TiO2纳米颗粒。超声辅助进一步增强了该过程,促进了高表面积、均匀分散的纳米颗粒的形成,提高了其吸附性能。利用x射线衍射等实验技术证实了TiO2纳米颗粒的生物合成,表明其尺寸从10 μm减小到35.79 nm。在最佳条件下,纳米颗粒对Cr(VI)的去除率达到84.55%。在各种吸附等温线模型中,Freundlich模型拟合效果最好,其R²值超过0.997。这种方法不仅利用了可持续的合成过程,而且为废水处理的工业应用提供了潜在的可扩展性。
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引用次数: 0
Synthesis of novel Chitosan-Tannic acid adsorbent for removal of Aluminum (III) from wastewater: characterisation, kinetics, equilibrium isotherms and thermodynamic studies 新型壳聚糖-单宁酸吸附剂的合成去除废水中的铝(III):表征,动力学,平衡等温线和热力学研究
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-02-09 DOI: 10.1007/s10450-025-00604-9
Hari Mohan Meena, Shrikant Kukreti, P. S. Jassal

This study efficiently removed aluminum from commercial wastewater by using different doses of the novel chitosan-tannic acid (CT1, CT3, and CT6) bio-materials adsorbent. The Al3+ ions were determined using 797 VA anodic linear sweep voltammetry Computrace. The research examined the adsorption kinetics, adsorption isotherms, and the effect of the solution flow rate. The Freundlich isotherms precisely represented the adsorption results, with a maximum adsorption capacity of adsorbent was 684.93 mg/g. The experimental results showed that the adsorption of aluminum was maximum when solution concentrations were up to 200 mg/L. The findings indicated that the chitosan-tannic acid biomaterials primarily followed a complexation-adsorption method, exhibiting maximum adsorption capacity at pH 6.5. The study investigated the BET adsorption–desorption isotherm and evaluated the adsorption efficacy of adsorbents. Consequently, this novel, sustainable chitosan-tannic acid complex might be a successful bio-adsorbent for removing aluminum metal ions from wastewater solutions.

采用不同剂量的新型壳聚糖-单酸(CT1、CT3和CT6)生物吸附剂对工业废水中的铝进行了高效脱除。采用797伏安阳极线性扫描伏安法测定Al3+离子。研究了吸附动力学、吸附等温线以及溶液流速的影响。Freundlich等温线准确表征了吸附结果,吸附剂的最大吸附量为684.93 mg/g。实验结果表明,当溶液浓度达到200 mg/L时,对铝的吸附量最大。结果表明,壳聚糖-单宁酸生物材料主要遵循络合-吸附方式,在pH 6.5时吸附量最大。研究了BET吸附-脱附等温线,并评价了吸附剂的吸附效果。因此,这种新型的、可持续的壳聚糖-单宁酸配合物可能是一种成功的生物吸附剂,用于去除废水中的铝金属离子。
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引用次数: 0
Tailoring mesoporous ferrocene-modified activated carbon for phenol removal in wastewater 定制介孔二茂铁改性活性炭去除废水中的苯酚
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-02-09 DOI: 10.1007/s10450-024-00591-3
Khathutshelo C. Mqehe-Nedzivhe, Babatope O. Ojo, Nonhlangabezo Mabuba

This study investigates the adsorption capacity (qmax) of synthesized ferrocene-modified activated carbon (AC-H3PO4/Fe7S8) for the removal of phenol in wastewater. The structural and morphological features of the synthesized composite were determined using FTIR, BET, XRD, and SEM. With an average pore size of 59.127 nm, AC-H3PO4/Fe7S8 composite achieved 98% removal efficiency of phenol at optimal conditions comprising adsorbent dosage of 0.3 g, contact time of 120 min, pH of 4, and concentration of 50 mg/L. The Freundlich isotherm model displayed R² values of 0.9965 and 0.9955, while the evaluated maximum adsorption capacities were 9.15 and 13.32 mg/g for AC-H3PO4 and AC-H3PO4/Fe7S8 respectively. The adsorption kinetics was also fitted into a Pseudo second-order kinetic model with a rate constant of 0.10462 min−1 at optimal conditions. The thermodynamics parameters suggested that the reaction was spontaneous and endothermic with increased randomness. The findings describe the synthesized AC-H3PO4/Fe7S8 composite as a promising adsorbent for the removal of phenol wastewater treatment.

研究了合成的二茂铁改性活性炭(AC-H3PO4/Fe7S8)对废水中苯酚的吸附量(qmax)。采用FTIR、BET、XRD、SEM等手段对合成的复合材料进行了结构和形态表征。AC-H3PO4/Fe7S8复合材料在吸附剂用量为0.3 g、接触时间为120 min、pH = 4、浓度为50 mg/L的条件下,平均孔径为59.127 nm,对苯酚的去除率为98%。Freundlich等温模型的R²值分别为0.9965和0.9955,AC-H3PO4和AC-H3PO4/Fe7S8的最大吸附量分别为9.15和13.32 mg/g。在最佳条件下,吸附动力学符合准二级动力学模型,速率常数为0.10462 min−1。热力学参数表明该反应为自发的吸热反应,随机性增大。研究结果表明,合成的AC-H3PO4/Fe7S8复合材料是一种很有前途的去除苯酚废水的吸附剂。
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引用次数: 0
Innovative adsorbent for sulphur dioxide: synergy of activated carbon, polyionic liquids, and chitosan 创新的二氧化硫吸附剂:活性炭、多离子液体和壳聚糖的协同作用
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-02-09 DOI: 10.1007/s10450-025-00605-8
Abdul Wahab, Amjad Farooq, Faisal Faiz, Ali shan, Mehwish Tahir, Mashkoor Ahmad, Rokayya Sami, Jianghua Wu, Yasir Faiz

In response to the growing threat of pollution and its adverse effects on human health, a novel and innovative method for preparing SO₂ adsorbents has been developed. The present study introduces a unique approach that combines activated carbon (AC), chitosan (CS), and polyionic liquids (PILs) to create highly effective composite adsorbents. Incorporating 4%, 7%, and 10% by weight of butyl and octyl PILs into the composite beads led to a significant enhancement in SO₂ adsorption capabilities. The PILs were synthesized through direct polymerization and meticulously characterized using Fourier transform infrared spectroscopy (FTIR) and thermogravimetric analysis (TGA), confirming their successful synthesis and high thermal stability. The activated carbon was effectively impregnated with the PILs, and the resulting composite beads were shaped into CS beads. Gas adsorption studies revealed that the AC-CS-PIL beads impregnated with butyl and octyl PILs nearly doubled the adsorption capacity compared to raw activated carbon. Notably, the 10% octyl AC-CS-PIL composite exhibited the highest breakthrough time of 37.08 min and an impressive adsorption capacity of 445 mg/g, which is 2.4 times greater than that of raw AC. These results highlight the promising potential of this innovative adsorbent in effectively combating pollution and improving air quality.

为了应对日益严重的污染威胁及其对人类健康的不利影响,开发了一种新的制备SO₂吸附剂的创新方法。本研究介绍了一种独特的方法,将活性炭(AC)、壳聚糖(CS)和多离子液体(pil)结合在一起,制备出高效的复合吸附剂。在复合微珠中加入4%、7%和10%重量的丁基和辛基颗粒,可显著增强对SO₂的吸附能力。采用直接聚合法制备了该聚合物,并利用傅里叶红外光谱(FTIR)和热重分析(TGA)对其进行了详细的表征,证实了该聚合物的成功合成和高热稳定性。将其有效浸渍在活性炭上,得到的复合微珠成型为CS微珠。气体吸附研究表明,与原料活性炭相比,浸渍丁基和辛基pil的AC-CS-PIL珠的吸附容量几乎增加了一倍。值得注意的是,10%辛烷基AC- cs - pil复合材料的突破时间最长,为37.08 min,吸附量为445 mg/g,是原料AC的2.4倍。这些结果凸显了这种创新吸附剂在有效对抗污染和改善空气质量方面的巨大潜力。
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引用次数: 0
Statistical physics quantification of steric, energetic and thermodynamic adsorption attributes of methylene blue onto sodium styreneSulfonate-co-dimethylacrylamide super-adsorbent hydrogel for water detoxification 亚甲基蓝在苯乙烯磺酸钠-二甲基丙烯酰胺超吸附剂水凝胶上的空间、能量和热力学吸附特性的统计物理量化
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-02-04 DOI: 10.1007/s10450-025-00596-6
Fatma Aouaini, Kods Oueslati, Amin Naifar, Beriham Basha, Abdelmottaleb Ben Lamine

Through a statistical physics modeling approach, a detailed theoretical scrutiny was conducted utilizing four distinct models based on the grand canonical ensemble to fit the Methylene Blue adsorption isotherms onto Sodium StyreneSulfonate-co-Dimethylacrylamide (NaSS-DMA) hydrogel surface. Steriographic along with energetic-thermodynamic metrics have been inspected in response to combined effects of temperature and concentration. The uptake process was best described by a bimodal-energy linking monolayer scenario involving two sites and energies ((varepsilon_{1}) = 15.73 kJ/mol and (varepsilon_{2}) = 17.85 kJ/mol) characterized by a multi-molecule adsorption process (n1 = 8.383 and n2 = 2.5967) at T = 295 K. Steriographic discussion revealed that the position of the adsorbate is non-parallel but a larger number of entities can be linked in the same receptor site. The adhesion reaction is exothermic and when the concentration exceeds 95 mg/L, the adsorbed amount decreases significantly in response to incremented heat conditions. More importantly, the investigated linking process is primarily driven by weak van der Waals forces (energies below 45 kJ/mol) while the negative values of Gibbs free energy validated its spontaneity. These outcomes supported the development of a robust mathematical framework that accurately predicts removal efficiencies of Methylene Blue onto NaSS-DMA hydrogel surface providing a deeper understanding of the involved nanoscale surface linking. The findings can be effectively translated into real-world applications for water treatment and environmental detoxification through the use of super-adsorbent hydrogels. By leveraging their optimized steric, energetic and thermodynamic properties, these hydrogels exhibit exceptional adsorption efficiency, enabling the removal of hazardous contaminants like Methylene Blue from polluted water systems. Their high capacity for adsorption, combined with stability and reusability, makes them ideal for large-scale applications in wastewater treatment plants and industrial effluent management. Finally, their compatibility with existing water purification technologies allows seamless integration into current systems, offering a cost-effective, sustainable and scalable solution for addressing water pollution challenges.

通过统计物理建模方法,利用基于大正则系综的四种不同模型进行了详细的理论审查,以拟合亚甲基蓝在苯乙烯磺酸钠-二甲基丙烯酰胺(nas - dma)水凝胶表面的吸附等温线。在温度和浓度的共同作用下,考察了立体成像和热力学指标。吸附过程最好地描述为双峰-能量连接单层场景,涉及两个位点和能量((varepsilon_{1}) = 15.73 kJ/mol和(varepsilon_{2}) = 17.85 kJ/mol),并在T = 295 K下进行多分子吸附过程(n1 = 8.383和n2 = 2.5967)。立体讨论表明,吸附质的位置是不平行的,但在同一受体位点上可以连接更多的实体。吸附反应为放热反应,当浓度超过95 mg/L时,吸附量随加热条件的增加而显著减少。更重要的是,所研究的连接过程主要是由弱范德华力(能量低于45 kJ/mol)驱动的,而吉布斯自由能的负值证实了它的自发性。这些结果支持了一个强大的数学框架的发展,该框架可以准确地预测亚甲基蓝在nas - dma水凝胶表面上的去除效率,从而更深入地了解所涉及的纳米级表面连接。这些发现可以通过使用超吸附性水凝胶有效地转化为水处理和环境解毒的实际应用。通过利用其优化的立体、能量和热力学性质,这些水凝胶表现出卓越的吸附效率,能够从污染的水系统中去除亚甲基蓝等有害污染物。它们的高吸附能力,加上稳定性和可重复使用性,使它们成为污水处理厂和工业废水管理大规模应用的理想选择。最后,它们与现有的水净化技术的兼容性允许无缝集成到当前的系统中,为解决水污染挑战提供了一个具有成本效益,可持续和可扩展的解决方案。
{"title":"Statistical physics quantification of steric, energetic and thermodynamic adsorption attributes of methylene blue onto sodium styreneSulfonate-co-dimethylacrylamide super-adsorbent hydrogel for water detoxification","authors":"Fatma Aouaini,&nbsp;Kods Oueslati,&nbsp;Amin Naifar,&nbsp;Beriham Basha,&nbsp;Abdelmottaleb Ben Lamine","doi":"10.1007/s10450-025-00596-6","DOIUrl":"10.1007/s10450-025-00596-6","url":null,"abstract":"<div><p>Through a statistical physics modeling approach, a detailed theoretical scrutiny was conducted utilizing four distinct models based on the grand canonical ensemble to fit the Methylene Blue adsorption isotherms onto Sodium StyreneSulfonate-co-Dimethylacrylamide (NaSS-DMA) hydrogel surface. Steriographic along with energetic-thermodynamic metrics have been inspected in response to combined effects of temperature and concentration. The uptake process was best described by a bimodal-energy linking monolayer scenario involving two sites and energies (<span>(varepsilon_{1})</span> = 15.73 kJ/mol and <span>(varepsilon_{2})</span> = 17.85 kJ/mol) characterized by a multi-molecule adsorption process (n<sub>1</sub> = 8.383 and n<sub>2</sub> = 2.5967) at T = 295 K. Steriographic discussion revealed that the position of the adsorbate is non-parallel but a larger number of entities can be linked in the same receptor site. The adhesion reaction is exothermic and when the concentration exceeds 95 mg/L, the adsorbed amount decreases significantly in response to incremented heat conditions. More importantly, the investigated linking process is primarily driven by weak van der Waals forces (energies below 45 kJ/mol) while the negative values of Gibbs free energy validated its spontaneity. These outcomes supported the development of a robust mathematical framework that accurately predicts removal efficiencies of Methylene Blue onto NaSS-DMA hydrogel surface providing a deeper understanding of the involved nanoscale surface linking. The findings can be effectively translated into real-world applications for water treatment and environmental detoxification through the use of super-adsorbent hydrogels. By leveraging their optimized steric, energetic and thermodynamic properties, these hydrogels exhibit exceptional adsorption efficiency, enabling the removal of hazardous contaminants like Methylene Blue from polluted water systems. Their high capacity for adsorption, combined with stability and reusability, makes them ideal for large-scale applications in wastewater treatment plants and industrial effluent management. Finally, their compatibility with existing water purification technologies allows seamless integration into current systems, offering a cost-effective, sustainable and scalable solution for addressing water pollution challenges.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 2","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143108626","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 performance analysis of CuBiSCl2 based perovskite solar cells: a comprehensive study CuBiSCl2基钙钛矿太阳能电池的优化与性能分析:综合研究
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-01-31 DOI: 10.1007/s10450-025-00597-5
Sofia Tahir, Shammas Mushtaq, Rasmiah S. Almufarij, A. R. Abd-Elwahed, Islam Ragab, Elsammani Ali Shokralla, Mohamed Abdelsabour Fahmy, Salhah Hamed Alrefaee, Arslan Ashfaq

This study presents a detailed numerical analysis of perovskite solar cells to optimize their photovoltaic performance through systematic parameter variation. Key parameters, including absorber layer thickness, bandgap tuning, metal back contacts, and interface layer properties, were investigated for their influence on device performance. The optimized device configuration achieved a power conversion efficiency of 29.39%, a fill factor of 85.54%, a short-circuit current density of 28.37 mA/cm2, and an open-circuit voltage of 1.21 V. The study highlights the critical role of these parameters in enhancing quantum efficiency, current-voltage characteristics, and overall device stability. These findings provide a scientific framework for material selection and device engineering, paving the way for advancements in the design and fabrication of high-performance perovskite solar cells and contributing to the development of sustainable energy technologies.

本文对钙钛矿太阳能电池进行了详细的数值分析,通过系统的参数变化来优化其光伏性能。研究了吸收层厚度、带隙调谐、金属背触点和界面层性能等关键参数对器件性能的影响。优化后的器件结构功率转换效率为29.39%,填充系数为85.54%,短路电流密度为28.37 mA/cm2,开路电压为1.21 V。该研究强调了这些参数在提高量子效率、电流-电压特性和整体器件稳定性方面的关键作用。这些发现为材料选择和设备工程提供了科学框架,为高性能钙钛矿太阳能电池的设计和制造铺平了道路,并为可持续能源技术的发展做出了贡献。
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引用次数: 0
Natural cellulose fibers from Agave Americana L. ASPARAGACEAE as an effective adsorbent for mercury in aqueous solutions 龙舌兰美洲L.天门冬科天然纤维素纤维对汞的有效吸附剂
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-01-31 DOI: 10.1007/s10450-024-00590-4
Hugo Sánchez-Moreno, Lourdes García-Rodríguez, Celso Recalde-Moreno

This study investigated the use of functionalized cabuya fibers (FCF) as an effective adsorbent for Hg (II) removal from aqueous solutions. The composition, surface properties, and morphology of the FCF were characterized by scanning electron microscopy (SEM), energy dispersive X-ray spectrometry (EDS), and Fourier transform infrared spectroscopy (FTIR). The effects of the pH, contact time, temperature, adsorbent dosage, and initial Hg (II) concentration on the adsorption process were studied. Under optimized experimental conditions, FCF achieved a removal efficiency exceeding 92%, with a maximum adsorption capacity of 8.29 mg/g. The experimental data for the FCF isotherm were analyzed using the Langmuir, Freundlich, DR, and Temkin adsorption models. Notably, the Langmuir isotherm exhibited the highest R² value of 0.99, indicating the model’s strong applicability. The pseudo-second-order kinetic model k2 = 0.42 mg/g.min was employed to elucidate the adsorption mechanism. Thermodynamic studies of the adsorbent FCF were conducted, and ΔG° (-6.16 kJ/mol), ΔH° (36.29 kJ/mol), and ΔS° (141.98 kJ/mol·K) were calculated, assessing the feasibility of the process. Additionally, the desorption results of FCF were evaluated, demonstrating that it can be reused for up to three cycles, achieving adsorption rates of 74% and 62% in the third cycle. This indicates its stability and recycling capacity. Finally, the effectiveness of the FCF was demonstrated by eliminating approximately 91% of Hg (II) from real mineral water samples in Ecuador. These results highlight the p of FCF as promising, eco-friendly, and sustainable adsorbents for the remediation of Hg (II) contamination in aquatic systems.

本研究研究了功能化灯叶纤维(FCF)作为一种有效的吸附剂去除水中的汞(II)。利用扫描电子显微镜(SEM)、x射线能谱仪(EDS)和傅里叶变换红外光谱(FTIR)对FCF的组成、表面性能和形貌进行了表征。研究了pH、接触时间、温度、吸附剂投加量和初始Hg (II)浓度对吸附过程的影响。在优化的实验条件下,FCF的去除率超过92%,最大吸附量为8.29 mg/g。采用Langmuir、Freundlich、DR和Temkin吸附模型对FCF等温线的实验数据进行分析。Langmuir等温线的R²值最高,为0.99,说明该模型具有较强的适用性。拟二级动力学模型k2 = 0.42 mg/g。用Min来阐明吸附机理。对吸附剂FCF进行了热力学研究,计算了ΔG°(-6.16 kJ/mol)、ΔH°(36.29 kJ/mol)和ΔS°(141.98 kJ/mol·K),评价了该工艺的可行性。此外,对FCF的解吸效果进行了评价,表明其可重复使用3个循环,在第三个循环中吸附率分别达到74%和62%。这表明它的稳定性和回收能力。最后,通过从厄瓜多尔的真实矿泉水样品中去除约91%的汞(II),证明了FCF的有效性。这些结果突出表明,FCF是一种有前途的、生态友好的、可持续的吸附剂,可用于修复水生系统中的汞(II)污染。
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引用次数: 0
Exploring advanced artificial intelligence techniques for efficient hydrogen storage in metal organic frameworks 探索在金属有机框架中高效储氢的先进人工智能技术
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-01-31 DOI: 10.1007/s10450-024-00584-2
Arefeh Naghizadeh, Fahimeh Hadavimoghaddam, Saeid Atashrouz, Meriem Essakhraoui, Dragutin Nedeljkovic, Abdolhossein Hemmati-Sarapardeh, Ahmad Mohaddespour

Metal organic frameworks (MOFs) have demonstrated remarkable performance in hydrogen storage due to their unique properties, such as high gravimetric densities, rapid kinetics, and reversibility. This paper models hydrogen storage capacity of MOFs utilizing numerous machine learning approaches, such as the Deep Neural Network (DNN), Convolutional Neural Network (CNN), and Gaussian Process Regression (GPR). Here, Radial Basic Function (RBF) and Rational Quadratic (RQ) kernel functions were employed in GPR. To this end, a comprehensive databank including 1729 experimental data points was compiled from various literature surveys. Temperature, pressure, surface area, and pore volume were utilized as input variables in this databank. The results indicate that the GPR-RQ intelligent model achieved superior performance, delivering highly accurate predictions with a mean absolute error (MAE) of 0.0036, Root Mean Square Error (RMSE) of 0.0247, and a correlation coefficient (R²) of 0.9998. In terms of RMSE values, the models GPR-RQ, GPR-RBF, CNN, and DNN were ranked in order of their performance, respectively. Moreover, by calculating Pearson correlation coefficient, the sensitivity analysis showed that pore volume and surface area emerged as the most influential factors in hydrogen storage, boasting absolute relevancy factors of 0.45 and 0.47, respectively. Lastly, outlier detection assessment employing the leverage approach revealed that almost 98% of the data points utilized in the modeling are reliable and fall within the valid range. This study contributed to understanding how input features collectively influence the estimation of hydrogen storage capacity of MOFs.

金属有机骨架(mof)由于其独特的性能,如高重量密度、快速动力学和可逆性,在储氢方面表现出了显著的性能。本文利用深度神经网络(DNN)、卷积神经网络(CNN)和高斯过程回归(GPR)等多种机器学习方法对mof的储氢能力进行了建模。本文采用径向基函数(RBF)和有理二次函数(RQ)核函数进行探地雷达研究。为此,从各种文献调查中编制了包含1729个实验数据点的综合数据库。在这个数据库中,温度、压力、表面积和孔隙体积被用作输入变量。结果表明,GPR-RQ智能模型的预测精度较高,平均绝对误差(MAE)为0.0036,均方根误差(RMSE)为0.0247,相关系数(R²)为0.9998。在RMSE值方面,分别对GPR-RQ、GPR-RBF、CNN和DNN模型的性能进行排序。通过计算Pearson相关系数进行敏感性分析,发现孔隙体积和比表面积是影响储氢的最大因素,绝对相关系数分别为0.45和0.47。最后,采用杠杆方法的离群值检测评估显示,建模中使用的近98%的数据点是可靠的,并且落在有效范围内。本研究有助于理解输入特征如何共同影响mof储氢容量的估计。
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引用次数: 0
Effective macropore diffusivity of carbon dioxide on binderless pellets of Y-type zeolites 二氧化碳在无粘结剂y型沸石球团上的有效大孔扩散系数。
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-01-31 DOI: 10.1007/s10450-025-00599-3
Hassan Azzan, Killian Gmyrek, David Danaci, Ashwin Kumar Rajagopalan, Camille Petit, Ronny Pini

The adsorption kinetics of carbon dioxide (CO2) in three cationic forms of binderless pellets of Y-types zeolites (H-Y, Na-Y, and TMA exchanged Na-Y) are studied using the zero-length column (ZLC) technique. The measurements were carried out at (288.15,textrm{K},298.15,textrm{K}) and ({308.15},textrm{K}) using different flowrates and an initial CO2 partial pressure of ({0.10} ,textrm{bar})– conditions representative of post-combustion CO2 capture applications. The mass transport within the adsorbent pellets was described using a 1-D Fickian diffusion model accounting for intra- and inter-crystalline mass transport. For the latter, the parallel pore model formulation was used to explicitly account for the adsorbent’s macropore size distribution in estimating the volume-averaged diffusivity of the gas. Experiments carried out using different carrier gases, namely helium and nitrogen, were used (i) to determine that these systems are macropore diffusion limited and (ii) to simplify the parameter estimation to a single parameter - the macropore tortuosity. The latter ((tau =1.3-2.5)) was in good agreement with independent measurements using MIP ((tau approx 1.7)). The associated diffusion coefficient, (D^textrm{e}_textrm{mac}), was found to vary due to differences in the materials’ macropore size distributions and overall porosity. Upon combining the parallel pore model formulation with the temperature dependencies for the pore diffusivities derived from molecular theories of gases, we predict (D^textrm{e}_textrm{mac}propto {T^b}) with (b=[0.78-0.88]) depending on the macropore size distribution. Notably, for the range of temperature tested in this study, (D^textrm{e}_textrm{mac}) varies approximately linearly with temperature ((bapprox 1))– in contrast to the commonly reported correlation of (b=1.75), which may be more appropriate for systems where molecular diffusion dominates and Knudsen diffusion is negligible. The binderless pellets of Y-type zeolites studied exhibit generally higher values for the effective macropore diffusivity of CO2 compared to previously reported results on commercial FAU zeolites.

采用零长柱(ZLC)技术研究了无粘结剂y型沸石球团(H-Y、Na-Y和TMA交换Na-Y)对二氧化碳(CO2)的三种阳离子形式的吸附动力学。测量是在[公式:见文本]和[公式:见文本]下进行的,使用不同的流量和[公式:见文本]的初始CO2分压-代表燃烧后CO2捕获应用的条件。采用考虑晶体内和晶体间质量传递的一维菲克扩散模型描述了吸附剂颗粒内的质量传递。对于后者,在估计气体的体积平均扩散系数时,采用平行孔隙模型公式明确地考虑了吸附剂的大孔隙尺寸分布。使用不同的载气,即氦气和氮气进行实验,(i)确定这些系统是大孔扩散受限的,(ii)将参数估计简化为单一参数-大孔扭曲度。后者([公式:见文本])与使用MIP([公式:见文本])的独立测量结果非常吻合。相关的扩散系数[公式:见文],由于材料的大孔径分布和整体孔隙率的不同而变化。将平行孔隙模型公式与气体分子理论导出的孔隙扩散系数的温度依赖关系结合起来,我们根据大孔隙大小分布预测[公式:见文]与[公式:见文]。值得注意的是,对于本研究中测试的温度范围,[公式:见文]与温度([公式:见文])近似呈线性变化——与通常报道的[公式:见文]的相关性相反,这可能更适合于分子扩散占主导地位而克努森扩散可以忽略不计的系统。与之前报道的商用FAU沸石相比,所研究的y型沸石无粘结剂球团具有更高的CO2有效大孔扩散系数。补充信息:在线版本包含补充资料,可在10.1007/s10450-025-00599-3获得。
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引用次数: 0
A combined experimental and theoretical investigation via statistical physics for adsorption evaluation of 3 aminophenol (AMP) onto the activated carbon derived from avocado seeds (ASAC) adsorbent 利用统计物理方法研究了牛油果种子活性炭(ASAC)吸附剂对3 -氨基酚(AMP)的吸附性能
IF 3 4区 工程技术 Q3 CHEMISTRY, PHYSICAL Pub Date : 2025-01-31 DOI: 10.1007/s10450-025-00593-9
Kods Oueslati, Eder C Lima, Amin Naifar, Fatma Aouaini, Beriham Basha, Tahani Alrebdi, Abdelmottaleb Ben Lamine

With advances in industrialization, water pollution has become an increasing concern, and research must be directed towards developing solutions to address this growing threat to both human health and ecosystems. This current paper is devoted to investigating the adsorption of a phenolic material, 3-aminophenol (AMP)—a raw material used in dye production—on activated carbon derived from avocado seed adsorbent (ASAC) for the purpose of remediating polluted water. Rooted in a statistical physics approach, five distinct models were applied to fit the empirical data: the single-energy monolayer model (Model 1), dual-energy monolayer model (Model 2), tri-energetic monolayer model (Model 3), single-energy bilayer model (Model 4) and dual-energy bilayer model (Model 5). Additionally, a topographic examination was conducted to assess the pore size distribution (PSD) and the adsorbed energy distribution (AED), contributing significantly to the comprehensiveness of linking reaction. It appears that the model 1 provides the most accurate fit, based on the convergence criteria (R², R2Adj and RMS). By exploiting the involved variables of Model 1, we have quantified three thermodynamic properties (entropy, Gibbs free energy, and internal energy) as a function of distinct temperature and concentration intervals. Stereographic elucidation has revealed that the number of adsorbed molecules per site (n) is typically below 0.5, indicating that adsorbate entities are trapped through the action of one or more adhesion cavities. Meanwhile, the orientation of linked entities is parallel, interacting with two or more sites. The abundance of receptor sites, Nm, significantly increased from 643.8853 to 812.3822 mg/g when the temperature was raised from 303 to 323 K. The computed adhesion energies confirmed were below 40 kJ/mol, indicating an exothermic physisorption associated with van der Waals forces and hydrogen bonding. The adsorbent/adsorbate system is likely spontaneous, as the analysis of Gibbs free energy yielded negative results. Finally, PSD analysis suggested that the adsorbent surface is predominantly composed of macropores. Additionally, AED inspection confirmed the physisorption mechanism.

随着工业化的进步,水污染问题日益受到关注,研究必须着眼于制定解决办法,以解决这一对人类健康和生态系统日益严重的威胁。本文研究了一种用于染料生产的酚类物质- 3-氨基酚(AMP)在牛油果种子吸附剂(ASAC)活性炭上的吸附,以修复污染水。基于统计物理方法,五个不同的模型被应用于拟合经验数据:单能单层模型(模型1)、双能单层模型(模型2)、三能单层模型(模型3)、单能双层模型(模型4)和双能双层模型(模型5)。此外,通过形貌检测评估了孔径分布(PSD)和吸附能分布(AED),显著提高了连接反应的全面性。根据收敛准则(R²,R2Adj和RMS),模型1似乎提供了最准确的拟合。通过利用模型1的相关变量,我们量化了三个热力学性质(熵、吉布斯自由能和内能)作为不同温度和浓度间隔的函数。立体解析显示,每个位点的吸附分子数(n)通常低于0.5,表明吸附物实体通过一个或多个粘附腔的作用被捕获。同时,链接实体的方向是平行的,与两个或多个站点交互。当温度从303 K升高到323 K时,受体位点的丰度Nm从643.8853显著增加到812.3822 mg/g。计算得到的黏附能均低于40 kJ/mol,表明存在与范德华力和氢键有关的放热物理吸附。吸附剂/吸附物体系很可能是自发的,因为吉布斯自由能的分析结果为负。最后,PSD分析表明,吸附剂表面主要由大孔组成。此外,AED检查证实了物理吸附机制。
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引用次数: 0
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