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A study on the combustion characteristics and kinetic parameters of coal during the inertization process at different metamorphic degrees 不同变质程度煤在惰化过程中的燃烧特性和动力学参数研究
IF 4.4 3区 工程技术 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2024-09-03 DOI: 10.1007/s10973-024-13581-y
Bo Tan, Feiran Wang, Jiliang Huang, Chang Su, Liyang Gao, Xiyang Fang, Haiyan Wang, Tianze Li

To examine the impact of different heating rates and oxygen concentrations on the combustion characteristics and kinetic parameters of coals at various metamorphic degrees, this study selected four different metamorphic degrees as experimental subjects. Thermogravimetric experiments were conducted under various heating rates and oxygen concentrations to obtain characteristic temperature points, mass loss rates, and heat absorption and excretion characteristics of coal samples under different conditions. Furthermore, reaction mechanism functions were determined, and the reaction kinetics "three factors" of coal samples under different conditions were calculated to ascertain activation energy. Based on characteristic temperature points, different phases of coal spontaneous combustion were delineated, and the oxidative characteristics of coal samples at each phase were analyzed. The study explored the impact mechanisms of different temperatures and oxygen concentrations on coal spontaneous combustion from the perspectives of characteristic temperature points and activation energy. The results indicate that inertization, meaning the introduction of inert gases, has an inhibitory effect on the coal–oxygen complex process for coals at different metamorphic degrees. As the degree of inertization increases, the two phases most affected are the oxygen uptake and mass gain phase and the combustion phase. Compared to the oxygen uptake and mass gain phase, the TG curve of the combustion phase shows a delayed phenomenon with increased inertization degree. With rising temperature, the overall trend of the DTG curve initially decreases, followed by an increase, and then reaches a steady plateau, with the minimum value occurring at the trough. The maximum mass loss rate of coals at different metamorphic degrees decreases with an increase in inertization degree, indicating that inertization inhibits the coal oxidation process. Additionally, the temperature points corresponding to the maximum exothermic rate all shift backward. The DSC curves of coal samples exhibit an overall trend of initial decrease followed by an increase with temperature variation. With enhanced inertization degree, the maximum exothermic rate of coals at different metamorphic degrees decreases, and the corresponding temperature points shift backward. As the inertization intensity decreases, the activation energy (Ea) of the low-temperature oxidation phase generally decreases for coals at four different metamorphic degrees. Under the same inertization intensity, coals with higher metamorphic degrees have higher activation energy. This study can provide theoretical support for the prevention and control of coal spontaneous combustion.

为了研究不同加热速率和氧气浓度对不同变质程度煤炭的燃烧特性和动力学参数的影响,本研究选取了四种不同变质程度的煤炭作为实验对象。在不同加热速率和氧气浓度下进行热重实验,以获得不同条件下煤样的特征温度点、质量损失率、吸热和排热特征。此外,还确定了反应机理函数,并计算了不同条件下煤样的反应动力学 "三要素",从而确定了活化能。根据特征温度点,划分了煤炭自燃的不同阶段,并分析了各阶段煤样的氧化特性。研究从特征温度点和活化能的角度探讨了不同温度和氧气浓度对煤炭自燃的影响机制。结果表明,对于不同变质程度的煤炭,惰化(即引入惰性气体)对煤-氧复合过程有抑制作用。随着惰化程度的增加,受影响最大的两个阶段是吸氧增质阶段和燃烧阶段。与吸氧增质阶段相比,燃烧阶段的 TG 曲线随着惰化度的增加而出现延迟现象。随着温度的升高,DTG 曲线的总体趋势是先减小,后增大,然后达到一个稳定的高点,最小值出现在低谷。不同变质度煤炭的最大质量损失率随惰化度的增加而降低,表明惰化抑制了煤的氧化过程。此外,最大放热率对应的温度点均向后移动。煤样的 DSC 曲线随着温度的变化呈现出先降低后升高的总体趋势。随着惰化程度的提高,不同变质程度煤炭的最大放热率降低,相应的温度点向后移动。随着惰化强度的降低,四种不同变质程度的煤的低温氧化相活化能(Ea)普遍降低。在相同的惰化强度下,变质度越高的煤的活化能越高。该研究可为防治煤炭自燃提供理论支持。
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引用次数: 0
An exergy and entropy generation investigation in microchannel heat sink utilizing alumina nanofluid at varied concentrations with conjugate heat transfer 利用不同浓度氧化铝纳米流体与共轭传热的微通道散热器的能耗和熵生成研究
IF 4.4 3区 工程技术 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2024-09-03 DOI: 10.1007/s10973-024-13536-3
Sandeep Gupta, P. M. V. Subbarao

This research presents an experimental assessment of exergy and entropy generation in a straight circular multi-microchannel stainless steel heatsink. Deionized water and water/alumina nanofluids with 1–4% (m/m) concentrations are used as cooling fluids in the heat sink, operating at low Reynolds numbers (10 ≤ Re ≤ 50). The primary goals of the exergy analysis are to evaluate the first and second laws of thermodynamics, including exergy output, gain, and loss. Entropy generation analysis encompasses both heat transfer and flow entropy. The study’s main innovation is the examination of exergy and entropy generation in microchannel heat sinks using nanofluids at low Reynolds numbers. The results show that nanofluids with a 4% nanoparticle concentration achieve a higher exergy gain of 56% compared to DI water at Re = 40. Exergy loss increases with Reynolds numbers and with increase in the nanoparticles concentration up to 4%, the exergy loss increases up to 27% at Re = 10. Back conduction, significant at low Reynolds numbers, does not affect the second law efficiency. The highest second law efficiency occurs at Re = 10, with DI water achieving 7.2% under high heat flux, while nanofluids with 4% nanoparticle concentration show 5.9%. This efficiency decreases with Reynolds number and nanoparticle concentrations. However, introducing alumina nanoparticles into DI water reduces entropy generation; at Re = 50, the total entropy generation is 0.0013 W K−1 for DI water and 0.001 W K−1 for nanofluids with a 4% nanoparticle concentration. Nanofluids reduce entropy generation up to 27% at a 4% concentration of nanoparticles compared to DI water at Re = 40. These findings offer valuable insights for optimizing the design and performance of microchannel heat sink configurations for various thermal management applications, focusing on exergy and entropy generation.

本研究通过实验评估了直圆形多微通道不锈钢散热器中产生的放能和熵。散热器中使用浓度为 1-4% (m/m) 的去离子水和水/氧化铝纳米流体作为冷却流体,在低雷诺数(10 ≤ Re ≤ 50)下运行。放能分析的主要目的是评估热力学第一和第二定律,包括放能输出、增益和损失。熵产生分析包括热传递和流动熵。该研究的主要创新点是在低雷诺数条件下,对使用纳米流体的微通道散热器的放能和熵生成进行研究。结果表明,在 Re = 40 条件下,纳米颗粒浓度为 4% 的纳米流体比去离子水的放能增益高 56%。放热损失随雷诺数增加而增加,随着纳米粒子浓度增加到 4%,在 Re = 10 时放热损失增加到 27%。反向传导在低雷诺数时非常明显,但并不影响第二定律效率。最高的第二定律效率出现在 Re = 10 时,去离子水在高热流量下的效率为 7.2%,而纳米粒子浓度为 4% 的纳米流体的效率为 5.9%。该效率随雷诺数和纳米粒子浓度的增加而降低。然而,在去离子水中引入氧化铝纳米粒子可减少熵的产生;在 Re = 50 时,去离子水的总熵产生量为 0.0013 W K-1,而纳米粒子浓度为 4% 的纳米流体的总熵产生量为 0.001 W K-1。在 Re = 40 条件下,与去离子水相比,纳米粒子浓度为 4% 的纳米流体最多可减少 27% 的熵产生。这些发现为优化各种热管理应用的微通道散热器配置的设计和性能提供了有价值的见解,重点是能量和熵的产生。
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引用次数: 0
Effect of low-temperature pre-oxidation on microstructure and reignition characteristic of water-immersion lignite 低温预氧化对水浸褐煤微观结构和复燃特性的影响
IF 4.4 3区 工程技术 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2024-09-03 DOI: 10.1007/s10973-024-13579-6
Wei Zhang, Deming Wang, Haihui Xin, Zhenhai Hou, Chenguang Wang, Zuoming Xu, Zhangfan Qi, Jian Gan

The residual coal is prone to oxidation in different degrees after being immersed-dried in waterlogged goafs, but the reignition characteristics of water-immersion coal by low-temperature pre-oxidation remain unclear. Herein, lignite was pre-oxidized to 40 °C, 80 °C, 120 °C, 160 °C, 200 °C, and 230 °C after 60 days of immersion. Moreover, the microstructure changes of water-immersed lignite after oxidized were investigated using low-temperature nitrogen adsorption and infrared spectroscopy, and its spontaneous combustion characteristics were assessed employing thermogravimetry. The results displayed that the pore volume, specific surface area, and pore diameter increased and then decreased as the pre-oxidation temperature rose. Specifically, lower temperatures (below 80 °C) promoted the formation of micropores and mesopores, as well as the merger and transformation of pores into macropores, which facilitates the diffusion and adsorption of oxygen. However, higher temperature oxidation (> 200 °C) reduced both the number of pores and the content of reducing functional groups (–OH, –CH3, and –CH2). Comparatively, the lignite oxidized at 80 °C maintained a strong chemical reactivity owing to the high relative content of -CH2 and C = O. Furthermore, the pre-oxidation treatment mainly affected the thermal decomposition and gas-phase combustion of the water-immersed coals. Moreover, as the degree of oxidation rose, the characteristic temperatures (T2–T4) and the activation energy first decreased and then increased, while the comprehensive combustion index exhibited an opposite trend. Notably, the critical oxidation temperature of 80 °C is a turning point for the above change. Thus, the pre-oxidation at 80 °C heightens the risk of reignition in water-immersion coal owing to its developed pore structure and abundant active groups. It is imperative to avoid the critical temperature during low-temperature oxidation of water-immersed coals.

残留煤炭在浸水干燥后易发生不同程度的氧化,但低温预氧化对浸水煤炭的复燃特性尚不清楚。在本文中,褐煤在浸水 60 天后分别被预氧化至 40 ℃、80 ℃、120 ℃、160 ℃、200 ℃ 和 230 ℃。此外,还利用低温氮吸附和红外光谱法研究了氧化后水浸褐煤的微观结构变化,并利用热重法评估了其自燃特性。结果表明,随着氧化前温度的升高,孔隙体积、比表面积和孔径先增大后减小。具体来说,较低的温度(低于 80 °C)促进了微孔和中孔的形成,以及孔隙向大孔隙的合并和转化,这有利于氧气的扩散和吸附。然而,更高的氧化温度(> 200 °C)会减少孔隙的数量和还原官能团(-OH、-CH3 和 -CH2)的含量。相比之下,在 80 °C 下氧化的褐煤由于 -CH2 和 C = O 的相对含量较高而保持了较强的化学反应活性。此外,预氧化处理主要影响水浸煤的热分解和气相燃烧。此外,随着氧化程度的升高,特征温度(T2-T4)和活化能先降低后升高,而综合燃烧指数则呈现相反的趋势。值得注意的是,80 °C 的临界氧化温度是上述变化的转折点。因此,由于水浸煤的孔隙结构发达,活性基团丰富,80 ℃的预氧化会增加水浸煤的复燃风险。因此,在水浸煤的低温氧化过程中,必须避开临界温度。
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引用次数: 0
Magnetohydrodynamics hybrid nanofluid in H-wavy enclosure: natural convection and entropy generation H 型波浪围壳中的磁流体混合纳米流体:自然对流与熵生成
IF 4.4 3区 工程技术 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2024-09-02 DOI: 10.1007/s10973-024-13550-5
Ammar Abdulkadhim, Ahmed M. Hassan, Azher M. Abed, Isam Mejbel Abed, Nejla Mahjoub Said

The present work examines numerically the natural convection along with the entropy generation within H-shaped enclosure with wavy walls filled by (Ag-MgO/water) hybrid nanofluid considering inner bodies and under the influence of horizontal magnetic field and thermal radiation using finite element scheme. The inner bodies of the circular shapes are kept at a hot temperature, while the two-sided wavy walls are kept at a cold temperature. The rest of the enclosure’s walls are thermally insulated. The influence of many parameters had been examined such as Rayleigh number (({10}^{3}le text{Ra}le {10}^{5})), Hartmann number (left(0le text{Ha}le 60right)) vertical location of inners bodies (left(0.2le delta le 0.8right)), distance between inner bodies (left(0.3le Ele 0.9right)), height of the enclosure walls (left(0.2le Ble 0.8right)) and width of the enclosure wall (left(0.1le Ale 0.9right)) in addition to the radiation parameter (left(0le text{Rd}le 3right)) on fluid flow, heat transfer and entropy generation. The results of this study had been presented in terms of streamlines, isotherms, entropy generation, Nusselt and Bejan number. The results showed that the Nusselt number will be at its lowest value when the vertical location of the inner bodies is (left(delta =0.8right)) and the influence of Hartmann number will be negligible at this value. Also, at high Rayleigh number (left(text{Ra}={10}^{5}right)) increasing the distance between the inner bodies from (left(E=0.3right)) into (left(E=0.9right)) leads to increasing Nu by (76%). However, increasing the height of the enclosure’s walls from (left(B=0.2right)) into (left(B=0.8right)) leads to enhancing Nu by (0.02%.) However, increasing width of the enclosure wall from (left(A=0.1right)) into (left(A=0.9right)) leads to an obvious reduction in Nusselt number by (20%). Additionally, it had been obtained that increasing the vertical location of the inner bodies, the distance between them and the width of the enclosure and reduction of the height of the enclosure’s wall lead to increasing Bejan number. Stronger magnetic fields enhance conductive heat transfer; increasing the Bejan number which represents irreversibility as noted at increasing Hartmann number from (left(text{Ha}=0right)) into (left(text{Ha}=60right)) leads to increasing Bejan number by (79%).

本研究采用有限元方案,在水平磁场和热辐射的影响下,数值研究了带波浪形壁的(Ag-MgO/水)混合纳米流体填充的 H 形外壳内的自然对流和熵的产生。圆形内壁保持高温,两侧波浪形内壁保持低温。围墙的其余部分都是隔热的。研究了许多参数的影响,如瑞利数(({10}^{3}le text{Ra}le {10}^{5})、哈特曼数((left(0le text{Ha}le 60right))、内体的垂直位置((left(0.2le deltale 0.8right))、内体之间的距离((left(0.2le deltale 0.8right))。除了辐射参数((left(0le text{Rd}le 3right))对流体流动、热传递和熵产生的影响之外,围墙的高度((left(0.2le Ble 0.8right))和围墙的宽度((left(0.1le Ale 0.9right))也会对流体流动、热传递和熵产生的影响。研究结果显示了流线、等温线、熵生成、努塞尔特数和贝扬数。结果表明,当内部机构的垂直位置为(left(delta =0.8right))时,努塞尔特数将达到最低值,在此值下哈特曼数的影响可以忽略不计。另外,在高雷利数时,增加内部物体之间的距离,从(left(E=0.3right))变成(left(E=0.9right))会导致Nu增加(76%)。然而,把围墙的高度从(left(B=0.2right))增加到(left(B=0.8right))会导致Nu增加(0.02%)。然而,围墙宽度从(left(A=0.1right))增加到(left(A=0.9right))会导致努塞尔特数明显降低(20%)。此外,研究还发现,增加内部机构的垂直位置、它们之间的距离和外壳的宽度以及降低外壳壁的高度都会导致贝扬数的增加。更强的磁场增强了传导热传递;增加贝扬数代表了不可逆性,正如在增加哈特曼数从((left(text{Ha}=0right))变为((left(text{Ha}=60right))时所注意到的,贝扬数增加了(79%)。
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引用次数: 0
Dispersion of nanocatalytic materials: a new strategy to explore the best catalytic performance for the thermal decomposition of multiple size ammonium perchlorate 纳米催化材料的分散:探索多种尺寸高氯酸铵热分解最佳催化性能的新策略
IF 4.4 3区 工程技术 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2024-09-02 DOI: 10.1007/s10973-024-13585-8
Dongqi Liu, Zhongwu Chen, Te Wang, XinZhuang Yao, Xueer Li, Jun Di, Guigao Liu, Lei Xiao, Guangpu Zhang, Wei Jiang, Gazi Hao

Currently, it is widely recognized by scholars that nanocatalytic materials with high dispersity have a better catalytic effect on the thermal decomposition of energetic materials. However, there are significant challenges in exploring the relationship between the dispersity and catalytic performance of NCMs in NCMs/EMs, and with the literature rarely reported. In this study, we established a quantitative calculation method for the dispersity index of NCMs in NCMs/EMs composites based on the differential UV absorption between NCMs and EMs. Subsequently, we prepared CuCr2O4 (CCO)/raw ammonium perchlorate (AP) and CCO/fine AP composite with different dispersity using mechanical mixing and ultrasonic mixing techniques. Their formation was confirmed through X-ray diffraction (XRD), scanning electron microscopy (SEM) and particle size analysis. Solid UV tests demonstrated the highest repeatability of the UV absorption peaks near the wavelength of 212 nm. By measuring the absorbance at 212 nm for different nano-CCO/AP composite, the solid UV values were obtained. The dispersity index for different samples was calculated using the dispersity calculation method. Furthermore, differential scanning calorimetry (DSC) tests were conducted on nano-CCO/AP composite samples with different dispersity. The results indicated that the higher the dispersity index of nano-CCO, the better promotion of thermal decomposition on AP (more advance in high-temperature decomposition peak). Finally, the application of nano-CCO/AP composites with different dispersity in solid propellants verified the positive correlation between the dispersity of NCMs and their catalytic performance. This study lays the foundation for establishing a new strategy to evaluate the dispersity of NCMs and is expected to lead the trend of the application of NCMs in the field of EMs.

目前,学者们普遍认为高分散度的纳米催化材料对高能材料的热分解具有更好的催化效果。然而,在探索 NCMs/EMs 中 NCMs 的分散度与催化性能之间的关系方面存在很大挑战,文献报道也很少。在本研究中,我们根据 NCMs 和 EMs 对紫外线的不同吸收率,建立了 NCMs/EMs 复合材料中 NCMs 分散指数的定量计算方法。随后,我们采用机械混合和超声波混合技术制备了不同分散度的 CuCr2O4 (CCO)/ 生高氯酸铵 (AP) 和 CCO/ 细 AP 复合材料。通过 X 射线衍射 (XRD)、扫描电子显微镜 (SEM) 和粒度分析确认了它们的形成。固体紫外线测试表明,波长为 212 纳米附近的紫外线吸收峰的重复性最高。通过测量不同纳米 CCO/AP 复合材料在 212 纳米波长处的吸光度,得到了固体紫外值。使用分散度计算方法计算了不同样品的分散度指数。此外,还对不同分散度的纳米 CCO/AP 复合材料样品进行了差示扫描量热法(DSC)测试。结果表明,纳米 CCO 的分散指数越高,对 AP 的热分解促进作用越好(高温分解峰越前)。最后,不同分散度的纳米 CCO/AP 复合材料在固体推进剂中的应用验证了 NCM 的分散度与其催化性能之间的正相关性。这项研究为建立评估 NCM 分散性的新策略奠定了基础,有望引领 NCM 在电磁领域的应用趋势。
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引用次数: 0
Experimental study on temperature profile with fire sources both inside and outside a naturally ventilated tunnel 自然通风隧道内外火源温度分布实验研究
IF 4.4 3区 工程技术 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2024-09-02 DOI: 10.1007/s10973-024-13549-y
Wenxin Zeng, Chuangang Fan, Ao Jiao, Junyi Liu, Zhanli Mao, Sheng Xiong, Baochao Xie

Considering the randomness of the fire location and the high probability of tunnel fires occurring near the tunnel portal, a series of experiments were conducted using a 1:15 tunnel model. In the event of double fires with an extra external fire source except for the internal fire source, the characteristics of smoke spread and smoke stratification are influenced by asymmetric flow fields. The distribution and decay of the smoke temperature beneath the tunnel ceiling, the smoke layer thickness, and the smoke layer stratification were measured and analyzed. The findings indicate that despite a considerable dimensionless fire spacing, the maximum temperature remains longitudinally positioned between the two fire sources. The characteristics of temperature attenuation showed the variation with the dimensionless fire spacing, particularly when the fire spacing was minimal. Furthermore, a model of the pre-exponential factor was built. There was a stable area of smoke layer thickness upstream of the internal fire, showing no sensitivity to variations in dimensionless fire spacing or pool size. Additionally, an obvious smoke interface drop was found between two fire sources.

考虑到着火位置的随机性以及隧道火灾发生在隧道入口附近的高概率,我们使用 1:15 的隧道模型进行了一系列实验。在除内部火源外还有额外外部火源的双重火灾情况下,烟雾扩散和烟雾分层的特征会受到非对称流场的影响。测量和分析了隧道顶棚下烟雾温度的分布和衰减、烟雾层厚度和烟雾层分层。研究结果表明,尽管存在相当大的无量纲火源间距,但最高温度仍位于两个火源之间的纵向位置。温度衰减的特征随无量纲火源间距的变化而变化,尤其是当火源间距很小时。此外,还建立了预指数因子模型。内火上游有一个烟层厚度稳定的区域,对无量纲火间距或水池大小的变化不敏感。此外,在两个火源之间发现了明显的烟雾界面下降。
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引用次数: 0
Experimental study on heat transfer efficiency of pyrotechnics enhanced by gas generator 通过气体发生器提高烟火传热效率的实验研究
IF 4.4 3区 工程技术 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2024-09-02 DOI: 10.1007/s10973-024-13470-4
Zhiyue Han, Yunjin Liu, Cheng Wang, Qi Jiang

This paper investigates the impact of the gas generator on the heat transfer of pyrotechnics. The enhancement effect is examined using a combination of experimental and engineering methods. The results demonstrate that the pyrotechnics exhibit favorable thermal performance based on performance testing. The heat transfer efficiency of the pyrotechnics can be enhanced by adjusting the structure of the gas generator, including the filter and gas outlet, as well as the shape of the pyrotechnics. However, regardless of the structure, there is a maximum peak where the gas generator achieves the highest rate of heat transfer enhancement for the pyrotechnics. Through analysis of the heat transfer experiment process, it can be concluded that the gas generator effectively reduces the heat transfer time of the pyrotechnics and minimizes heat loss during the process. Even when using coolant, the heat transfer efficiency of the pyrotechnics remains high at 69.31% after the gas generator enhancement.

本文研究了气体发生器对烟火传热的影响。结合实验和工程方法对增强效果进行了研究。结果表明,根据性能测试,烟火表现出良好的热性能。通过调整气体发生器的结构(包括过滤器和气体出口)以及烟火的形状,可以提高烟火的传热效率。然而,无论采用哪种结构,气体发生器都有一个最大峰值,在该峰值上,烟火的传热增强率最高。通过对传热实验过程的分析,可以得出结论:气体发生器有效地缩短了烟火的传热时间,最大限度地减少了传热过程中的热量损失。即使在使用冷却剂的情况下,烟火的传热效率在气体发生器增强后仍高达 69.31%。
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引用次数: 0
Thermodynamic approach for designing processing routes of 4Mn quenching and partitioning steel 设计 4Mn 调质钢加工路线的热力学方法
IF 4.4 3区 工程技术 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2024-09-02 DOI: 10.1007/s10973-024-13577-8
Aleksandra Kozłowska, Adam Skowronek, Barbara Grzegorczyk, Adam Grajcar

The study addresses the design and optimization of chemical composition and processing routes of new quenching and partitioning medium-Mn alloy using theoretical and experimental approaches. The thermodynamic calculations using Thermo-Calc and JMatPro software were carried out to characterize the influence of Mn, Si and Al contents on cementite formation and precipitation processes. The evolution of individual phases as a function of temperature under thermodynamic equilibrium conditions was estimated. The investigations included the determination of continuous cooling transformation (CCT) and the time–temperature transformation (TTT) diagrams of a model 4Mn alloy. The calculated equilibrium diagrams were compared with the experimental diagrams determined using dilatometric tests. Microstructural observations were carried out to verify the results of dilatometric measurements. The results of thermodynamic calculations and experimental tests showed the moderate agreement. It is related to the inaccuracy of currently available models in the used software and/or non-equilibrium conditions of experimental tests.

该研究采用理论和实验方法设计和优化了新型淬火和分区中锰合金的化学成分和加工路线。使用 Thermo-Calc 和 JMatPro 软件进行了热力学计算,以确定锰、硅和铝含量对雪明碳酸盐形成和沉淀过程的影响。估算了在热力学平衡条件下各相随温度变化的情况。研究包括确定模型 4Mn 合金的连续冷却转变 (CCT) 图和时间-温度转变 (TTT) 图。将计算出的平衡图与使用稀释试验确定的实验图进行了比较。为了验证稀释测量的结果,还进行了微观结构观察。热力学计算结果和实验测试结果显示出适度的一致性。这与所使用软件中现有模型的不准确性和/或实验测试的非平衡条件有关。
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引用次数: 0
Prabhakar fractional model for mixed convection flow of hybrid fluid in a channel with uniform walls 具有均匀壁面的通道中混合流体混合对流的 Prabhakar 分数模型
IF 4.4 3区 工程技术 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2024-09-02 DOI: 10.1007/s10973-024-13556-z
Qasim Ali, Sami Ullah Khan, Muhammad Amir, Adnan, M. Waqas

Owing to improved thermal performances and stable features, the hybrid nanomaterials claim novel applications in the heat transfer enhancement, solar energy, chemical processes, cooling processes, etc. The hybrid nanomaterial is the decomposition of aluminum and copper nanoparticles subject to water base liquid. The aim of current analysis is to develop a fractional model for the natural convective flow of hybrid nanofluid confined by a channel with uniform walls. The thermal properties of hybrid nanofluid is justified by utilizing the aluminum and copper nanoparticles. The water is used as a base fluid. The flow is further influenced by mixed convection applications. For fractional model, the computations are performed by using Prabhakar model. The motivations for implementing the Prabhakar fractional model are due excellent accuracy. The integration technique is followed with help of Laplace algorithm. The inverse numerical integration of the problem with implementation of Laplace technique has been suggested by using the Zakian, Stehfest, and Tzou’s numerical algorithms. The influence of parameters is observed with physical interpretation. It has been noticed that velocity profile reduces by increasing nanoparticles volume fraction. Change in fractional parameter leads to enhancement of temperature profile.

由于具有更好的热性能和稳定的特性,杂化纳米材料在传热增强、太阳能、化学过程、冷却过程等方面都有新的应用。混合纳米材料是铝和铜纳米粒子在水基液体中的分解产物。当前分析的目的是建立一个由均匀壁面通道限制的混合纳米流体自然对流的分数模型。通过利用铝和铜纳米粒子,证明了混合纳米流体的热特性。水被用作基础流体。混合对流的应用进一步影响了流动。对于分数模型,使用 Prabhakar 模型进行计算。采用 Prabhakar 分数模型的原因在于其出色的精确性。积分技术采用拉普拉斯算法。通过使用 Zakian、Stehfest 和 Tzou 的数值算法,建议使用拉普拉斯技术对问题进行逆数值积分。通过物理解释观察了参数的影响。我们注意到,随着纳米颗粒体积分数的增加,速度剖面会减小。分数参数的变化导致温度曲线的增强。
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引用次数: 0
Interaction of an anticancer oxygenated propenylbenzene derivatives with human topoisomerase II α and actin: molecular modeling and isothermal titration calorimetry studies 抗癌含氧丙烯苯衍生物与人类拓扑异构酶 II α 和肌动蛋白的相互作用:分子建模和等温滴定量热研究
IF 4.4 3区 工程技术 Q2 CHEMISTRY, ANALYTICAL Pub Date : 2024-09-02 DOI: 10.1007/s10973-024-13569-8
Joanna Grzelczyk, Horacio Pérez-Sánchez, Jochem Nelen, Miguel Carmena-Bargueño, Ilona Gałązka-Czarnecka, Grażyna Budryn, Dawid Hernik, Elisabetta Brenna, Filip Boratyński

Cancer diseases are one of the most common causes of death. It is important to reduce the proliferation of cancer cells at an early stage, but also to limit their migration. There is a need to find new compounds of moderate anticancer prevention activity for long administration. TOPIIα and actin are proteins that in states of inflammation can cause the progression of cancer and neoblastic cell migrations. Looking for compounds that will work comprehensively in preventing cancer, interacting with both TOPIIα and actin is crucial/was our aim. In this study, the antioxidant properties of propenylbenzene derivatives and their affinity to bind actin and TOPIIα causing inhibition of their functions were evaluated. The ligand–protein binding assay was carried out by isometric titration calorimetry (ITC), and molecular docking, and the antioxidant potential. The highest chelation activity was shown by 5b: 83.95% (FRAP 18.39 μmol Fe(II) mL−1). High affinity for actin and TOPIIα using ITC and docking was shown by diol forms. For actin the best ligands were 2b (∆H − 51.49 kJ mol−1, ∆G − 27.37 kJ mol−1) and 5b (∆H − 17.25 kJ mol−1, ∆G − 26.20 kJ mol−1), whereas for TOPIIα: 3b (∆H − 163.86 kJ mol−1, ∆G − 34.60 kJ mol−1) and 5b (∆H − 160.93 kJ mol−1, ∆G − 32.92 kJ mol−1). To confirm the occurrence of the interactions at the active site of the proteins, molecular docking and subsequent molecular dynamics simulations were performed, which showed for both actin and TOPIIα the highest enthalpy of interactions of 5b: − 34.94 kJ mol−1 and − 25.52 kJ mol−1, respectively.

癌症是最常见的死亡原因之一。必须在早期阶段减少癌细胞的增殖,同时限制其迁移。因此,有必要寻找具有适度抗癌活性、可长期服用的新化合物。TOPIIα和肌动蛋白是一种蛋白质,在炎症状态下可导致癌症进展和新生细胞迁移。我们的目标是寻找能与 TOPIIα 和肌动蛋白相互作用的综合防癌化合物。本研究评估了丙烯基苯衍生物的抗氧化性及其与肌动蛋白和 TOPIIα 结合的亲和力,从而抑制它们的功能。通过等压滴定量热法(ITC)和分子对接法进行了配体与蛋白质的结合试验,并评估了抗氧化潜力。5b 的螯合活性最高:83.95%(FRAP 18.39 μmol Fe(II) mL-1)。利用 ITC 和对接技术,二元醇形式显示出与肌动蛋白和 TOPIIα 的高亲和力。对于肌动蛋白,最佳配体是 2b (∆H - 51.49 kJ mol-1,∆G - 27.37 kJ mol-1)和 5b(∆H - 17.25 kJ mol-1,∆G - 26.20 kJ mol-1),而对于 TOPIIα:3b(∆H - 163.86 kJ mol-1,∆G - 34.60 kJ mol-1)和 5b(∆H - 160.93 kJ mol-1,∆G - 32.92 kJ mol-1)。为了证实在蛋白质的活性位点发生了相互作用,进行了分子对接和随后的分子动力学模拟,结果表明对于肌动蛋白和 TOPIIα 而言,5b 的相互作用焓最高,分别为 34.94 kJ mol-1 和 32.92 kJ mol-1:- 分别为 34.94 kJ mol-1 和 - 25.52 kJ mol-1。
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引用次数: 0
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Journal of Thermal Analysis and Calorimetry
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