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Rapid and accurate identification of effective metal organic frameworks for tetrafluoromethane/nitrogen separation by machine learning 通过机器学习快速准确地识别用于四氟甲烷/氮分离的有效金属有机框架
IF 5.7 3区 工程技术 Q1 Chemical Engineering Pub Date : 2024-05-30 DOI: 10.1016/j.jtice.2024.105556
Zequn Yang , Boshi Chen , Hongxiao Zu , Weijin Zhang , Zejian Ai , Lijian Leng , Hong Chen , Yong Feng , Hailong Li

Background

Effectively capturing tetrafluoromethane (CF4), a notorious greenhouse gas having a greenhouse warming potential 6630 times higher than carbon dioxide, is important to mitigate climate change. Metal organic frameworks (MOFs) are promising adsorbents to entrap CF4 with extreme high selectivity because they contain versatile functionalized ligands and tunable pores. However, the large population makes experimental methods unpractical to perform the large-scale screening and rational selection of efficient MOFs.

Methods

In this work, an intelligent method based on machine learning was developed to identify the important features of MOFs governing their CF4/N2 separation performances and establish the relationship between these features and performance metrics, including the CF4 adsorption capacity, the adsorption selectivity of CF4 over N2, and their trade-off.

Significant findings

The random forest (RF) machine learning algorithm was found to exhibit the highest accuracy in performance prediction. The heat of adsorption, the relative molecular mass of MOFs, and the density of MOFs were three critical features that influenced the CF4/N2 separation performances. These dominant features indicate that the pore geometry, framework geometry, and the interaction law between CF4 and MOFs significantly affected their CF4/N2 separation efficiency. Machine learning is thus a powerful tool to guide the design of CF4-selective MOFs and extend the applicability of machine learning among chemical and environmental communities.

四氟甲烷(CF)是一种臭名昭著的温室气体,其温室升温潜能值是二氧化碳的 6630 倍,有效捕捉四氟甲烷对减缓气候变化非常重要。金属有机框架(MOFs)含有多种功能化配体和可调孔隙,是一种具有极高选择性的吸附剂,有望吸附四氟甲烷。然而,由于MOFs种类繁多,用实验方法进行大规模筛选和合理选择高效MOFs并不现实。在这项工作中,研究人员开发了一种基于机器学习的智能方法,以识别支配其 CF/N 分离性能的 MOFs 重要特征,并建立这些特征与性能指标(包括 CF 吸附容量、CF 对 N 的吸附选择性及其权衡)之间的关系。研究发现,随机森林(RF)机器学习算法的性能预测准确率最高。吸附热、MOFs 的相对分子质量和 MOFs 的密度是影响 CF/N 分离性能的三个关键特征。这些主要特征表明,孔隙几何形状、框架几何形状以及 CF 与 MOF 之间的相互作用规律对其 CF/N 分离效率有显著影响。因此,机器学习是指导CF-选择性MOFs设计的有力工具,并能扩大机器学习在化学和环境领域的应用。
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引用次数: 0
A novel noble-metal-free FeS2/Mn0.5Cd0.5S heterojunction for enhancing photocatalytic H2 production activity: Carrier separation, light absorption, active sites 一种新型无惰性金属 FeS2/Mn0.5Cd0.5S 异质结,用于提高光催化产生 H2 的活性:载流子分离、光吸收、活性位点
IF 5.7 3区 工程技术 Q1 Chemical Engineering Pub Date : 2024-05-30 DOI: 10.1016/j.jtice.2024.105572
Yajie Li , Wenjun Li , Xiaohui Ma , Liang Geng , Mei Dong , Yanyan Li , Yueyan Fan , Li Yang

Background

The development of efficient and noble-metal-free photocatalysts is greatly essential for photocatalytic hydrogen production. However, the photocatalytic activity of a single photocatalyst is usually limited for various reasons.

Methods

Herein, FeS2/Mn0.5Cd0.5S (FSMCS) heterojunctions were constructed by a simple solvent evaporation method. The morphological characterizations revealed a raspberry-like hollow microsphere structure for FeS2 and irregular granularity for Mn0.5Cd0.5S. Photoluminescence (PL) and electrochemical experiments indicated that the FSMCS composite effectively facilitated the separation of photogenerated electron-hole pairs. The UV–vis diffuse reflectance spectrum (DRS) showed that, in FSMCS composite, the visible light absorption range was effectively expanded to the full visible light.

Significant findings

Excellent photocatalytic activity in FSMCS heterojunctions without loading noble metals because FeS2 could serve an active site for hydrogen production. The optimum FSMCS composite had excellent photocatalytic hydrogen production activity (6.1 mmol·g−1·h−1), which was 5.6 and 2.3 times higher than that of the pristine Mn0.5Cd0.5S (1.1 mmol·g−1·h−1) and Mn0.5Cd0.5S-1 %Pt (2.7 mmol·g−1·h−1). Meanwhile, in four round-robin tests, the activity of the 5FSMCS photocatalyst did not significantly decrease. This work proved that combining Mn0.5Cd0.5S and non-precious metal cocatalysts to construct heterojunctions is a promising strategy for photocatalytic hydrogen production.

开发高效且不含惰性金属的光催化剂对于光催化制氢至关重要。然而,由于各种原因,单一光催化剂的光催化活性通常受到限制。本文采用简单的溶剂蒸发法构建了 FeS/MnCdS (FSMCS)异质结。形态特征显示,FeS 为树莓状中空微球结构,MnCdS 为不规则颗粒状。光致发光(PL)和电化学实验表明,FSMCS 复合材料能有效促进光生电子-空穴对的分离。紫外-可见漫反射光谱(DRS)显示,FSMCS 复合材料的可见光吸收范围有效地扩展到了全部可见光。FSMCS异质结在不添加贵金属的情况下具有优异的光催化活性,因为FeS可以作为制氢的活性位点。最佳FSMCS复合材料具有优异的光催化制氢活性(6.1 mmol--),分别是原始MnCdS(1.1 mmol--)和MnCdS-1 %Pt(2.7 mmol--)的5.6倍和2.3倍。同时,在四次循环测试中,5FSMCS 光催化剂的活性没有明显下降。这项工作证明,将 MnCdS 和非贵金属茧催化剂结合起来构建异质结是一种很有前景的光催化制氢策略。
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引用次数: 0
Platinum-nickel nanocrystals anchored on heteroatom-functionalized Ti3-xC2Ty MXene 3D porous architecture for electrocatalytic hydrogen evolution in alkaline electrolytes 锚定在杂原子功能化 Ti3-xC2Ty MXene 三维多孔结构上的铂镍纳米晶体在碱性电解质中的电催化氢气进化
IF 5.7 3区 工程技术 Q1 Chemical Engineering Pub Date : 2024-05-30 DOI: 10.1016/j.jtice.2024.105580
Ming Du , Xianzhi Yang , Chuye Quan , Huajie Huang , Wei Chen , Jianping Yang , Jian Zhang , Xinbao Zhu , Xing'ao Li

Background

Rational design and construction of efficient electrocatalysts are crucial for enhancing the activity and stability of the hydrogen evolution reaction (HER) in alkaline electrolytes.

Methods

Herein, heteroatom (phosphorus and sulfur)-functionalized and self-adapting Ti3+ species defect decorated Ti3-xC2Ty MXene (PS-TCT) with 3D porous architecture for anchoring platinum-nickel (PtNi) bimetallic nanocrystals for alkaline electrocatalytic HER. Experimental and theoretical studies have shown that the heteroatoms delicately modulated the electronic configuration of MXene to optimize the adsorption capacity of the reaction intermediates. The 3D porous spatial configuration of PS-TCT with abundant Ti3+ species defect endowed an efficient channel for charge transfer and sufficient catalytically active sites, thus facilitating fast dynamics and long-term stability. Additionally, the strong bimetal-substrate interfacial interaction (Pt-S bonding) between PtNi and PS-TCT established an electron directional transport channel, thus achieving valid and stable interfacial electron transport.

Significant findings

Consequently, the optimized PtNi@PS-TCT nanohybrids showed remarkable catalytic activity with low overpotentials of 56.1 mV at 10 mA cm−2 and impressive Tafel slope of 81 mV dec−1 for HER in alkaline electrolytes (1.0 M KOH), while exhibiting outstanding electrochemical stability. This work offers a constructive route for precisely constructing high-performance multifunctional composite electrocatalysts.

合理设计和构建高效电催化剂对于提高碱性电解质中氢进化反应(HER)的活性和稳定性至关重要。在此,杂原子(磷和硫)功能化和自适应 Ti 物种缺陷装饰了具有三维多孔结构的 TiCT MXene(PS-TCT),用于锚定铂镍(PtNi)双金属纳米晶体,以实现碱性电催化氢催化反应。实验和理论研究表明,杂原子微妙地调节了 MXene 的电子构型,从而优化了反应中间产物的吸附能力。PS-TCT 的三维多孔空间构型具有丰富的钛物种缺陷,为电荷转移提供了有效通道和充足的催化活性位点,从而促进了快速动力学和长期稳定性。此外,PtNi 和 PS-TCT 之间强烈的双金属-基底界面相互作用(Pt-S 键)建立了电子定向传输通道,从而实现了有效而稳定的界面电子传输。因此,优化后的 PtNi@PS-TCT 纳米杂化物在碱性电解质(1.0 M KOH)中对 HER 表现出显著的催化活性,10 mA cm 时过电位低至 56.1 mV,Tafel 斜率高达 81 mV dec,同时表现出出色的电化学稳定性。这项工作为精确构建高性能多功能复合电催化剂提供了一条建设性途径。
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引用次数: 0
Ionic micro-emulsion assisted catalytic upgrading of heavy hydrocarbons at reservoir temperature: Effect of upgrading on rheology 储层温度下离子微乳液辅助催化重碳氢化合物的升级:升级对流变学的影响
IF 5.7 3区 工程技术 Q1 Chemical Engineering Pub Date : 2024-05-29 DOI: 10.1016/j.jtice.2024.105388
Mahdi Abdi-Khanghah, Arezou Jafari

Background

Growing demand for energy and reduction of conventional or light hydrocarbon resources leads researchers and companies to discover economic and feasible methods for production of heavy hydrocarbons with different process specially hydrocarbon upgrading.

Methods

In this work, novel nickel and tin ionic water in oil (W/O) micro-emulsion catalysts are synthesized and used for in-situ upgrading reactions of heavy hydrocarbons. The best catalyst synthesis procedure based on the stability of W/O micro-emulsion was introduced. Rheology, composition, and sulfur content of upgraded samples were considered as the indication of reactions. Catalytic performance and activity of Ni and Sn in the static condition in the temperature range of 50–80 °C (reservoir temperature) and upgrading time up to 40 h were evaluated using a batch upgrading setup. Fourier transform infrared spectroscopy (FTIR), viscosity measurement, micro-emulsion size distribution, and stability analysis of micro-emulsion techniques were used for the characterization of upgraded samples and micro-emulsion catalysts. Finally, reservoir condition and operation condition equations were developed for the first time and results of various researches were compared as the performance evaluation method for the first time.

Significant finding

Experimental results reveal that not only prepared micro-emulsions at 50 °C (40 µm) is smaller than prepared ones at 25 °C, but also, they are more stable. It was found that hydrocarbon samples without micro-emulsion were not upgraded at 80 °C and the effect of thermal cracking in this reaction condition can be neglected. In addition, 68.38 % and 23.19 % viscosity reduction were observed for the 40 h upgrading of Ni micro-emulsion and Sn micro-emulsion at 80 °C, respectively. Also, the aromatic index based on FTIR analysis reveals that Sn catalyst illustrates lower severity in aromatic reduction from hydrocarbon samples than Ni micro-emulsion. Therefore, both viscosity and composition analysis confirm the superiority of Ni micro-emulsion catalyst for decreasing heavy molecules of samples such as double C=C ring bonds. On the other hand, the sulfur content index for the hydrocarbon samples, upgraded sample with Sn micro emulsion, and Ni micro-emulsion are 0.9463, 1.4657, and 1.3281, respectively. Thus, although Ni micro-emulsion shows better viscosity reduction performance, Sn micro emulsion has better performance in decreasing sulfur content. Finally, performance of these micro-emulsion catalysts was compared with other catalysts reported in the literature. Low cost and accessibility of these two metals provide a wide application for them in-situ upgrading reactions.

背景日益增长的能源需求和常规或轻质碳氢化合物资源的减少,促使研究人员和公司探索经济可行的重质碳氢化合物生产方法,特别是碳氢化合物升级的不同工艺。方法在这项工作中,合成了新型镍和锡离子油包水(W/O)微乳液催化剂,并将其用于重质碳氢化合物的原位升级反应。介绍了基于油包水微乳液稳定性的最佳催化剂合成程序。升级样品的流变性、成分和硫含量被视为反应的指标。利用批量升级装置评估了镍和锡在 50-80 ℃(储层温度)静态条件下的催化性能和活性,升级时间最长达 40 小时。傅立叶变换红外光谱(FTIR)、粘度测量、微乳液粒度分布和微乳液稳定性分析技术被用于升级样品和微乳液催化剂的表征。重要发现实验结果表明,50 °C 下制备的微乳液(40 µm)不仅比 25 °C 下制备的微乳液更小,而且更稳定。研究发现,没有微乳液的碳氢化合物样品在 80 °C 下没有升级,在这种反应条件下热裂解的影响可以忽略不计。此外,镍微乳和锡微乳在 80 ℃ 下升级 40 小时后,粘度分别降低了 68.38 % 和 23.19 %。此外,基于傅立叶变换红外分析的芳烃指数显示,与镍微乳液相比,锰催化剂在烃类样品中的芳烃还原度较低。因此,粘度和成分分析都证实了 Ni 微乳液催化剂在减少样品重分子(如双 C=C 环键)方面的优势。另一方面,碳氢化合物样品、含 Sn 微乳液的升级样品和 Ni 微乳液的硫含量指数分别为 0.9463、1.4657 和 1.3281。因此,虽然 Ni 微乳液的降粘性能更好,但 Sn 微乳液在降低硫含量方面的性能更好。最后,将这些微乳液催化剂的性能与文献中报道的其他催化剂进行了比较。这两种金属的低成本和易获得性为它们在原位升级反应中提供了广泛的应用。
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引用次数: 0
Recycle and Reuse: Fabrication of carbon microtube derived from waste cardboard for solid-state supercapacitor device 回收与再利用:利用废纸板制作固态超级电容器装置用碳微管
IF 5.7 3区 工程技术 Q1 Chemical Engineering Pub Date : 2024-05-29 DOI: 10.1016/j.jtice.2024.105561
Rachel Angeline Lenin , Mohanraj Kumar , Cheng-Di Dong , Ching-Lung Chen , Jih-Hsing Chang

Background

The unending consumption of depleting fossil fuels has paved the way for renewable and circular technologies, and enormous effort has been put into garbage management to use them as carbon precursors.

Methods

This study reports the first-ever supercapacitive behavior of carbon microtubes synthesized from a well-known waste material, packaging cardboard, through thermal conversion, which has been introduced as electrode material without any chemical treatment as a green energy storage device.

Significant findings

FESEM and TEM imagining show the carbon microtube structure. The pore architectures, surface area, and chemical characteristics have been easily modified by adjusting the activation temperature. The thermal stability of the carbon microtube was tested by TGA analysis. Upon increasing the carbonization temperature from 400 °C to 900 °C, the specific surface area of the carbon material increased, whereas the contents of nitrogen and oxygen decreased notably, significantly impacting the electrochemical properties of the carbon-based supercapacitors. Excellent charge transfer characteristics of the thermally activated carbon microtube have been studied through EIS and CV analysis. The CV investigations show the electric double-layer capacitor (EDLC) for the 900CB electrode. Galvanostatic charge-discharge (GCD) calculations give a specific capacitance of 127 F g−1 at 1 A g−1. The constructed asymmetric solid-state capacitor shows an outstanding stability of 85% for 10,000 cycles at a current density of 1 A g−1, unveiling a phenomenal power density of 125 W kg−1 and an energy density of 36 Wh kg−1.

背景日益枯竭的化石燃料的无休止消耗为可再生和循环技术铺平了道路,人们在垃圾管理方面做出了巨大努力,将其用作碳前体。通过调节活化温度,可以轻松改变孔隙结构、表面积和化学特性。通过 TGA 分析检测了碳微管的热稳定性。当碳化温度从 400 °C 提高到 900 °C 时,碳材料的比表面积增加,而氮和氧的含量明显降低,从而显著影响了碳基超级电容器的电化学特性。通过 EIS 和 CV 分析研究了热激活碳微管的优异电荷转移特性。CV 研究显示 900CB 电极具有双电层电容器 (EDLC)。电静电荷-放电(GCD)计算得出,在 1 A g-1 的条件下,比电容为 127 F g-1。所构建的非对称固态电容器在 1 A g-1 的电流密度下,10,000 次循环的稳定性高达 85%,显示出 125 W kg-1 的惊人功率密度和 36 Wh kg-1 的能量密度。
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引用次数: 0
NiTiO3 nanoparticles: An environmental game changer in electro-Fenton wastewater remediation NiTiO3 纳米粒子:改变电-芬顿废水修复中的环境游戏规则
IF 5.7 3区 工程技术 Q1 Chemical Engineering Pub Date : 2024-05-29 DOI: 10.1016/j.jtice.2024.105562
Amin Norouzi , Shahrzad Marefat Izady

Background

In the face of escalating water pollution challenges, the study explores the efficacy of Electro-Fenton (EF) treatment using NiTiO3 perovskite-modified cathodes for methylene blue (MB) removal from wastewater.

Methods

Employing a Central Composite Design (CCD) methodology, significant factors influencing the EF process, including initial MB concentration, pH, applied current, and reaction time, were optimized. The NiTiO3 catalyst was meticulously characterized, revealing its rhombohedral crystal structure, uniform particle distribution, and efficient charge transfer properties.

Findings

Electrochemical analyses demonstrated the superior performance of the NiTiO3/Graphite electrode, emphasizing its increased electroactive sites, enhanced oxygen reduction capability, and reduced charge transfer resistance compared to the bare Graphite electrode. The EF process was finely tuned, demonstrating a 95.38 % removal efficiency of MB at optimal conditions (initial concentration: 25 mg L−1, pH: 4.5, current: 40 mA, time: 110 min). This study underscores the promising potential of NiTiO3-modified cathodes in advanced water treatment applications, highlighting their robust efficiency and environmental significance in combating persistent organic pollutants.

背景面对不断升级的水污染挑战,本研究探索了使用 NiTiO3 包晶石改性阴极进行电-芬顿(EF)处理以去除废水中亚甲基蓝(MB)的功效。方法采用中央复合设计(CCD)方法,对影响 EF 过程的重要因素(包括 MB 初始浓度、pH 值、应用电流和反应时间)进行了优化。研究结果电化学分析表明,与裸石墨电极相比,NiTiO3/石墨电极性能优越,突出表现在增加了电活性位点、增强了氧还原能力、降低了电荷转移电阻。在最佳条件下(初始浓度:25 毫克/升;pH 值:4.5;电流:40 毫安;时间:110 分钟),对 EF 过程进行了微调,甲基溴的去除率达到 95.38%。这项研究强调了 NiTiO3 改性阴极在先进水处理应用中的巨大潜力,突出了它们在对抗持久性有机污染物方面的强大效率和环境意义。
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引用次数: 0
Iron ore reduction using agricultural waste biochar with different carbon to oxygen ratios 使用不同碳氧比的农业废料生物炭还原铁矿石
IF 5.7 3区 工程技术 Q1 Chemical Engineering Pub Date : 2024-05-29 DOI: 10.1016/j.jtice.2024.105573
Ajcharapa Chuanchai , Keng-Tung Wu , In-Gann Chen , Shih-Hsien Liu

Background

During iron production ferric oxide is reduced to iron, with carbon used as the reducing agent. Traditionally, coke was used as the carbon component, which became a crucial raw material in the iron and steel industry after the industrial revolution. However, coke is the most significant contributor to CO2 emissions due to the source of heat and reducing agent. Thus, shifting to low carbon energy systems, such as those based on biomass, is challenging. Therefore, in this study, we employed the mushroom cultivation residue char (MCRC) as a reducing agent to investigate the feasibility of replacing coke in the production of metallic iron.

Methods

After carbonization at different temperatures (500 °C, 700 °C and 900 °C), mushroom cultivation residue char (MCRC), were used as a reducing agent in the production of metallic iron. To create the composite pellets, the MCRCs were individually mixed with iron ore at different carbon to oxygen ratios (C/O) (0.7, 0.8 and 0.9) and 1 % of bentonite. The reduction process was undergoing in the electric muffle furnace at different high temperatures (1,000 °C, 1,200 °C and 1,300 °C) to investigate the biomass C/O ratios required for efficient iron production.

Significant findings

The results show that 0.8 was selected as the optimal C/O ratio for mushroom cultivation residue char (MCRC) to be used as a reducing agent. Its metallization rate can reach 31.99 %. The results also indicate that the carbon and volatiles in MCRC play a key role in iron making production using such biochar pellets. In conclusion, MCRC can be used as a reducing agent to increase the sustainability of iron production and reduce agricultural waste.

背景在铁的生产过程中,氧化铁被还原成铁,碳被用作还原剂。传统上,焦炭被用作碳成分,在工业革命后成为钢铁工业的重要原材料。然而,由于热量和还原剂的来源,焦炭是二氧化碳排放的最大来源。因此,向低碳能源系统(如基于生物质的能源系统)转变具有挑战性。因此,在本研究中,我们使用蘑菇栽培残渣炭(MCRC)作为还原剂,研究在金属铁生产中替代焦炭的可行性。方法在不同温度(500 °C、700 °C和900 °C)下碳化后,使用蘑菇栽培残渣炭(MCRC)作为还原剂生产金属铁。为制造复合球团,将 MCRC 与不同碳氧比(C/O)(0.7、0.8 和 0.9)的铁矿石和 1% 的膨润土混合。在不同的高温(1,000 °C、1,200 °C和1,300 °C)条件下,在电马弗炉中进行还原过程,以研究高效制铁所需的生物质碳氧比。其金属化率可达 31.99%。结果还表明,MCRC 中的碳和挥发物在使用这种生物炭球团进行炼铁生产中起着关键作用。总之,MCRC 可用作还原剂,以提高铁生产的可持续性并减少农业废弃物。
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引用次数: 0
Crystal structure and thermoelectric properties of mechanically activated LaCoO3 机械活化 LaCoO3 的晶体结构和热电特性
IF 5.7 3区 工程技术 Q1 Chemical Engineering Pub Date : 2024-05-28 DOI: 10.1016/j.jtice.2024.105560
Vyacheslav A. Dudnikov , Yuri S. Orlov , Leonid A. Solovyov , Sergey N. Vereshchagin , Yuri N. Ustyuzhanin , Sergey M. Zharkov , Galina M. Zeer , Andrey A. Borus , Vitaly S. Bondarev , Sergey G. Ovchinnikov

Background:

Crystal structure of rare-earth LaCoO3 cobalt oxide subjected to high energy mechanical activation has been studied. In the temperature range of 300–800 K, the electrical conductivity and Seebeck coefficient were measured. Thermal conductivity was measured at 300–480 K.

Methods:

Comparative analysis of thermoelectric properties of the samples prepared by standard solid-state reaction and using high-energy mechanical activation was carried out.

Findings:

It was found that the experimental X-ray diffraction patterns are best described within the model that allows the coexistence of two domains in samples with the same crystal symmetry, but different lattice a and c parameters. The percentage ratio of these domains in the samples depends significantly on the size of the initial particles in the solid-state synthesis reaction and the annealing temperature. Mechanical activation and increase of synthesis temperature result in change of Seebeck coefficient sign and significant decrease of electrical resistivity. The Seebeck coefficient of non-activated samples takes positive values over the entire temperature range and decreases monotonically with increasing temperature, in contrast to mechanically activated samples exhibiting ambipolar behavior.

背景:研究了受高能机械活化的稀土 LaCoO3 氧化钴的晶体结构。在 300-800 K 的温度范围内,测量了电导率和塞贝克系数。研究结果:研究发现,实验 X 射线衍射图样在允许两个畴共存于具有相同晶体对称性但不同晶格 a 和 c 参数的样品中的模型中得到了最好的描述。这些畴在样品中的比例在很大程度上取决于固态合成反应中初始粒子的大小和退火温度。机械活化和合成温度的升高会导致塞贝克系数符号的改变和电阻率的显著下降。未活化样品的塞贝克系数在整个温度范围内都是正值,并随着温度的升高而单调降低,而机械活化样品则表现出伏极性。
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引用次数: 0
Determination of Gefitinib hydrochloride anti-cancer drug solubility in supercritical CO2: Evaluation of sPC-SAFT EoS and semi-empirical models 测定盐酸吉非替尼(Gefitinib)抗癌药物在超临界二氧化碳中的溶解度:评估 sPC-SAFT EoS 和半经验模型
IF 5.7 3区 工程技术 Q1 Chemical Engineering Pub Date : 2024-05-27 DOI: 10.1016/j.jtice.2024.105569
Gholamhossein Sodeifian , Hamidreza Bagheri , Mohammadreza Bargestan , Nedasadat Saadati Ardestani

Backgrounds

To design the supercritical fluid processes for micro or nanosizing of solid solute components such as drugs, it is necessary to determine their solubility in solvents like supercritical carbon dioxide (SCCO2). This important task is the first step for evaluating the process needed in supercritical fluid technology.

Methods

A statistical method was developed and used to determine the solubility of Gefitinib hydrochloride. The solubility measurements at various pressures and temperatures were conducted using UV–vis analysis. This research presents the equilibrium solubility of Gefitinib hydrochloride in SCCO2 at temperatures and pressures ranging from 308 to 338 K and 120 to 270 bar, for the first time.

Significant Findings

The results indicated that the solubility of Gefitinib hydrochloride varied between (0.106–0.984) × 10−4. The Gefitinib hydrochloride mole fraction at constant temperature, increases with an increase in pressure. Meanwhile, a crossover point was observed. The solubility behavior was determined by the sPC-SAFT EoS and seven semi-empirical correlations. Both models have shown satisfactory agreements with the experimental data with AARD% of 9.86% and 7.46%. for the sPC-SAFT EoS and the Chrastil, respectively. Finally, the total, solvation, and vaporization enthalpies of the drug/SCCO2 binary system were determined using semi-empirical correlations, for the first time.

背景要设计用于药物等固体溶质成分微粒化或纳米化的超临界流体工艺,就必须确定它们在超临界二氧化碳(SCCO2)等溶剂中的溶解度。这项重要任务是评估超临界流体技术所需工艺的第一步。方法开发了一种统计方法,用于测定盐酸吉非替尼的溶解度。使用紫外可见光分析法在不同压力和温度下进行了溶解度测量。重要发现结果表明,盐酸吉非替尼的溶解度在 (0.106-0.984) × 10-4 之间变化。在恒温条件下,盐酸吉非替尼的摩尔分数随着压力的增加而增加。同时,观察到一个交叉点。溶解度行为是通过 sPC-SAFT EoS 和七个半经验相关性确定的。这两个模型与实验数据的一致性令人满意,sPC-SAFT EoS 和 Chrastil 的 AARD% 分别为 9.86% 和 7.46%。最后,利用半经验相关性首次确定了药物/SCCO2 二元体系的总焓、溶解焓和汽化焓。
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引用次数: 0
Nanoarchitectonics of europium vanadate nanoparticles decorated carbon nanofibers for electrochemical detection of fungicide in fruits 用于电化学检测水果中杀菌剂的钒酸铕纳米粒子装饰碳纳米纤维的纳米结构研究
IF 5.7 3区 工程技术 Q1 Chemical Engineering Pub Date : 2024-05-23 DOI: 10.1016/j.jtice.2024.105563
Song-Jeng Huang , Kumar Gokulkumar , Mani Govindasamy , Munirah D. Albaqami , Saikh Mohammad Wabaidur

Background

Fungicides, like carbendazim, have effects on male fertility. There have been sufficient studies conducted on certain chemical compounds to indicate a selective action at the epididymis level. To prevent contamination of food products with fungicides, most of the governments have established rules for the use of fungicides. However, even though this type of fungicide is primarily used in agriculture. More probably, it's contaminated with fruits and vegetables. In particular, carbendazim is one of the major fungicides in the agricultural usage

Methods

This research work developed a europium vanadate (EuVO4) nanoparticle decorated carbon nanofiber (CNF) composites by hydrothermal-sonochemical approach. Based on this composite, Carbendazim sensing is developed through electrochemical oxidation based on EuVO4/f-CNF modified Glassy Carbon Electrode (GCE). By combining EuVO4 and f-CNF with the GCE, carbendazim detection can be highly effective. GCEs are rigid, making them ideal for depositing EuVO4/f-CNF, while their expansive surface area makes it possible to immobilize a greater amount of EuVO4/f-CNF, which could increase the Carbendazim sensing ability of the resulting modified GCEs with EuVO4/f-CNF.

Main Findings

: The carbendazim sensing was actualized by the electrocatalytic oxidation of carbendazim on the composite modified electrode, and it is demonstrating a linear range of 0.125 to 23.875 – 33.81 to 131.375 µM with a remarkably limit of detection of 0.00612 µM. The EuVO4/f-CNF /GCE also showcased an excellent degree of stability, retaining 96.5 % of its initial activity even after 30 days. This research highlights the potential of EuVO4/f-CNF modified GCEs as robust, and efficient platform for the carbendazim detection under electrochemical approach.

背景多菌灵等杀菌剂会影响男性的生育能力。对某些化合物进行的充分研究表明,它们对附睾有选择性作用。为了防止杀菌剂污染食品,大多数国家的政府都制定了使用杀菌剂的规则。然而,尽管这类杀菌剂主要用于农业。它更有可能污染水果和蔬菜。本研究通过水热-声化学方法开发了一种钒酸铕 (EuVO4) 纳米粒子装饰的碳纳米纤维 (CNF) 复合材料。在这种复合材料的基础上,通过基于 EuVO4/f-CNF 修饰的玻璃碳电极(GCE)的电化学氧化,开发出了多菌灵传感技术。通过将 EuVO4 和 f-CNF 与 GCE 结合,可以高效地检测多菌灵。GCE 具有很高的硬度,因此非常适合沉积 EuVO4/f-CNF,而 GCE 广阔的表面积可以固定更多的 EuVO4/f-CNF,这可以提高 EuVO4/f-CNF 改性 GCE 的多菌灵传感能力:通过在复合修饰电极上对多菌灵进行电催化氧化,实现了对多菌灵的传感,其线性范围为 0.125 至 23.875 - 33.81 至 131.375 µM,检出限为 0.00612 µM。EuVO4/f-CNF /GCE 还显示出极佳的稳定性,即使在 30 天后仍能保持 96.5% 的初始活性。这项研究凸显了 EuVO4/f-CNF 修饰的 GCE 作为电化学方法下检测多菌灵的稳健高效平台的潜力。
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Journal of the Taiwan Institute of Chemical Engineers
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