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Mutual effect of strains and spin-orbit coupling on structural, electronic, transport and optical characteristics of FASnI2Br perovskites 应变和自旋轨道耦合对FASnI2Br钙钛矿结构、电子、输运和光学特性的相互影响
Pub Date : 2026-04-01 Epub Date: 2026-01-27 DOI: 10.1016/j.nxmate.2026.101641
Nusrat Jahan , Farah B.H. Pritu , Nourin Arobi , Humayun Kabir , Md Rasidul Islam , M.Mahbubur Rahman
Energy shortages have become a global issue in the twenty-first century, as energy consumption continues to rise at an alarming rate and the fossil fuel supply is depleted. Thus, producing sustainable renewable energy to replace fossil fuels is essential to resolve energy shortages. Solar energy is the most promising, easily accessible, reusable, fresh and sustainable alternative to fossil fuels. Organic-inorganic halide perovskite solar cells (PSCs) are a rising star in third-generation photovoltaic technology, with excellent power conversion efficiencies (PCEs). However, the most extensively researched perovskites contain poisonous lead, a cumulative toxicant to human bodies that may limit their broad use. Despite multiple alternative metal ions to replace Pb, tin is used with an efficiency of over 30 %. This study uses density functional theory (DFT) to examine the strain's effect and spin-orbit coupling (SOC) on structures and properties of FASnI2Br perovskites. FASnI2Br perovskites show semiconducting behavior having a direct bandgap of 1.11 eV and 0.75 eV, excluding and including SOC, respectively. According to electronic studies, the B-site p-orbital influences the CBB (conduction band bottom), whereas the X-site p-orbitals impact the VBT (valence band top). Generally, tensile strains increase bandgaps, whereas compressive strains reduce them. The SOC reduces the bandgap and effective mass of the charge carrier. At zero frequency, the real dielectric constant value is 4.62, and the highest value is 7.19 under strain-free conditions. The highest loss values also vary depending on the strain. The maximum loss value for unstrained cubic FASnI2Br structure is 1.36 at a photon energy of 16.87 eV. For the no-strained structures, the absorption coefficient is 0.055 × 104, which also increased with bandgap, i,e., with increasing strains. The FASnI2Br perovskites, with their remarkable optical and electronic properties, hold good promise for lead-free optoelectronic uses, including light-emitting diodes, solar power plants, laser beams, and optical sensors.
能源短缺已成为二十一世纪的一个全球性问题,因为能源消耗继续以惊人的速度增长,而化石燃料供应正在枯竭。因此,生产可持续的可再生能源来取代化石燃料对于解决能源短缺至关重要。太阳能是最有前途的、容易获得的、可重复使用的、新鲜的和可持续的化石燃料替代品。有机-无机卤化物钙钛矿太阳能电池(PSCs)是第三代光伏技术中的一颗新星,具有优异的功率转换效率(pce)。然而,研究最广泛的钙钛矿含有有毒的铅,这是一种对人体累积的有毒物质,可能会限制它们的广泛使用。尽管有多种金属离子替代铅,但锡的使用效率超过30% %。本文利用密度泛函理论(DFT)研究了应变和自旋轨道耦合(SOC)对FASnI2Br钙钛矿结构和性能的影响。FASnI2Br钙钛矿表现出半导体行为,直接带隙分别为1.11 eV和0.75 eV,不包括SOC和包含SOC。根据电子研究,b位p轨道影响CBB(导带底部),而x位p轨道影响VBT(价带顶部)。通常,拉伸应变增大带隙,而压缩应变减小带隙。SOC减小了带隙和载流子的有效质量。在零频率下,真实介电常数为4.62,在无应变条件下,介电常数最大值为7.19。最高损耗值也随应变的不同而变化。在光子能量为16.87 eV时,非应变立方FASnI2Br结构的最大损耗值为1.36。无应变结构的吸收系数为0.055 × 104,随带隙的增大而增大。,压力越来越大。FASnI2Br钙钛矿具有卓越的光学和电子特性,在无铅光电应用方面具有良好的前景,包括发光二极管、太阳能发电厂、激光束和光学传感器。
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引用次数: 0
A study of developing the structural, thermal, and electrochemical properties of plasticized chitosan/ZnO-based nanocomposite polymer electrolyte membranes 增塑壳聚糖/ zno基纳米复合聚合物电解质膜的结构、热及电化学性能研究
Pub Date : 2026-04-01 Epub Date: 2026-01-28 DOI: 10.1016/j.nxmate.2026.101637
Qamber Ali , Taweesak Boonsod , Kanoktip Boonkerd , Rojana Pornprasertsuk , Wanwisa Limphirat , Wirach Taweepreda
This work presents the development of sustainable, cost-effective, and high-performance plasticized chitosan/ZnO-based nanocomposite polymer electrolyte membranes (NC-PEMs), using a solution casting technique. Results demonstrate that new hydrogen bonds between the chitosan (CS) matrix, zinc oxide nanoparticles (ZnO-NPs), and ethylene carbonate (EC) are confirmed via Fourier transform infrared (FTIR) spectroscopy. Scanning electron microscopy/energy dispersive X-ray spectrometry (SEM-EDS) reveals uniform dispersion of additives in the CS matrix. X-ray diffraction (XRD) spectra verify the impact of ZnO-NPs and EC on the crystallinity of the CS matrix. The water uptake capacity (WUC) increased from 125 % (for pristine CS) to 378 % with the addition of nanoparticles and plasticizer. Similarly, the ion exchange capacity (IEC) improved from 0.77 to 4.3 meq.g−1, oxidation stability increased from 28 to 92 h, and proton conductivity enhanced from 3.04 × 10−3 to 98.53 × 10−3 S.cm−1. These findings suggest that such NC-PEMs show strong potential for use in polymer electrolyte membrane fuel cells (PEMFCs). As such, the membrane containing CS (2 wt%), and ZnO and EC at 1 wt% (CS/ZnO1/EC1) is seen to achieve the highest IEC and proton conductivity of 4.3 meq.g−1 and 82–98.53 × 10−3 S.cm−1, respectively. This approach paves the way for high-conductivity polymer electrolytes for the practical application of PEMFCs.
本文介绍了利用溶液铸造技术开发可持续、经济、高性能的增塑化壳聚糖/ zno基纳米复合聚合物电解质膜(NC-PEMs)。结果表明:壳聚糖(CS)基体、氧化锌纳米粒子(ZnO-NPs)和碳酸乙烯(EC)之间形成了新的氢键。扫描电子显微镜/能量色散x射线能谱(SEM-EDS)显示添加剂在CS基体中的均匀分散。x射线衍射(XRD)光谱验证了ZnO-NPs和EC对CS基体结晶度的影响。纳米颗粒和增塑剂的加入使吸水率(WUC)从125 %(原始CS)提高到378 %。同样,离子交换容量(IEC)从0.77提高到4.3 meq。g−1,氧化稳定性从28提高到92 h,质子电导率从3.04 × 10−3提高到98.53 × 10−3 S.cm−1。这些发现表明,这种nc - pem在聚合物电解质膜燃料电池(pemfc)中具有很强的应用潜力。因此,含有CS(2 wt%)和ZnO和EC(1 wt%) (CS/ZnO1/EC1)的膜可以达到最高的IEC和4.3 meq的质子电导率。g−1和82-98.53 × 10−3 S.cm−1。这种方法为高导电性聚合物电解质的实际应用铺平了道路。
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引用次数: 0
Dynamic streaming potential measurements reveal the adsorption of water-borne solutes on solid material surfaces 动态流势测量揭示了水性溶质在固体材料表面的吸附
Pub Date : 2026-04-01 Epub Date: 2026-01-26 DOI: 10.1016/j.nxmate.2026.101630
Thomas Luxbacher
The property of surface and interfacial charge in colloidal systems, such as solutions of macromolecules, nanoparticle dispersions and emulsions, and their related behavior are commonly characterized irrespective of their final application on solid material surfaces. On the other hand, it is assumed or even known that surface boundaries may alter the behavior of dispersed matter. The combination of conventional zeta potential analyses by the measurements of the electrophoretic mobility (in liquid phase) and the streaming potential (at the solid-water interface) with the dynamic streaming potential method gives a direct access to the interaction of solutes and dispersed particles and emulsion droplets with real material surfaces. The information provided by such a combination of analytical techniques is highlighted by a series of case studies in the fields of hair care, textile care, biomaterials and medical devices. The complementary results help to quantify the affinity of solutes towards material surfaces, adsorption rates, surface coverage, and the dominating mechanism of interaction.
胶体系统(如大分子溶液、纳米粒子分散体和乳液)中表面和界面电荷的性质及其相关行为通常具有特征,而与它们在固体材料表面的最终应用无关。另一方面,人们假定或甚至知道表面边界可以改变分散物质的行为。通过测量电泳迁移率(液相)和流势(固水界面)的传统zeta电位分析与动态流势方法相结合,可以直接访问溶质和分散颗粒以及乳液液滴与真实材料表面的相互作用。在头发护理、纺织品护理、生物材料和医疗设备领域的一系列案例研究突出了这种分析技术组合所提供的信息。互补结果有助于量化溶质对材料表面的亲和力,吸附速率,表面覆盖率以及相互作用的主要机制。
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引用次数: 0
Size controlled synthesis of gold nanoparticles using the martin method 用马丁方法合成尺寸控制的金纳米颗粒
Pub Date : 2026-04-01 Epub Date: 2026-01-10 DOI: 10.1016/j.nxmate.2026.101598
Mohannad Aljarrah , Ala'a M. Alboull , Mohammad Al-Harahsheh , Suleiman M. Abu-Sari
The synthesis of precious metals has gained significant attention in the last 20 years because of their high value and industrial importance. In the field of nanoparticle synthesis, sodium borohydride (SB) has traditionally been acknowledged as a potent reagent for the creation of refined gold nanoparticles (GNPs). Unlocking the full potential of SB in GNPs synthesis has faced challenges, specifically in production instability. This study presents a novel approach to the synthesis of GNPs by introducing the Martin method, incorporating both natural and synthetic polymers—Polyethylene Glycol (PEG) and Chitin. This study also explored the effect of preparation parameters on the character of synthesized GNPs, including the concentrations of HAuCl4, the volume ratio of the polymer to the gold precursor, pH levels, temperature, and mixing speed. The result revealed the critical role of the PEG-chitin polymer in achieving uniform GNPs size, which efficiently inhibits the growth process without causing an undue increase in GNPs size, particularly at room temperature. With optimized preparation parameters, this report succeeded in synthesizing GNPs with a narrow particle size distribution, ranging from 5 to 24.2 nm. The protocol followed in this study has the potential to serve biomedical uses (i.e, wound healing and antimicrobial applications) with synthetic GNPs.
贵金属的合成由于其高价值和工业重要性,在过去的20年里得到了极大的关注。在纳米粒子合成领域,硼氢化钠(SB)传统上被认为是制造精制纳米金(GNPs)的有效试剂。释放SB在GNPs合成中的全部潜力面临着挑战,特别是在生产不稳定性方面。本研究提出了一种新的方法来合成GNPs的马丁方法,结合天然和合成聚合物-聚乙二醇(PEG)和几丁质。本研究还探讨了制备参数对合成GNPs性能的影响,包括HAuCl4的浓度、聚合物与金前驱体的体积比、pH值、温度和混合速度。结果揭示了聚乙二醇-几丁质聚合物在实现均匀GNPs尺寸方面的关键作用,它有效地抑制了GNPs的生长过程,而不会导致GNPs尺寸的过度增加,特别是在室温下。通过优化制备参数,本文成功合成了粒径分布在5 ~ 24.2 nm之间的GNPs。本研究遵循的方案有潜力为合成GNPs的生物医学用途(即伤口愈合和抗菌应用)服务。
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引用次数: 0
Machine learning-enhanced constitutive modeling and hot deformation behaviour of Ti-stabilized AISI 321 austenitic stainless steel ti稳定AISI 321奥氏体不锈钢的机器学习增强本构建模和热变形行为
Pub Date : 2026-04-01 Epub Date: 2026-01-22 DOI: 10.1016/j.nxmate.2026.101623
Richard Nkhoma , Vincent Mwale , Tiyamike Ngonda , Charles Siyasiya
This study investigates the hot deformation behaviour of Ti-stabilized AISI 321 austenitic stainless steel and develops a hybrid constitutive modelling framework that integrates machine learning with classical Arrhenius analysis. Forty hot (40) compression tests were conducted over temperatures of 800–1200 °C and strain rates from 0.001 to 5 s⁻¹ to characterise the flow response and underlying dynamic restoration mechanisms. The alloy exhibited a transition from work-hardening dominated behaviour at lower temperatures and higher strain rates to dynamic recrystallisation-controlled softening under high-temperature, low strain-rate conditions. A Random Forest regression model was trained using strain, strain rate, and temperature as input features to predict flow stress. The model accurately reproduced full stress–strain curves, achieving high predictive performance and capturing nonlinear deformation behaviour without prescribing analytical functional forms. The ML-predicted stress data were subsequently used to refine Arrhenius-type constitutive fitting, yielding more consistent activation energy and stress exponent values by mitigating experimental noise and localized microstructural variability. The resulting Power dissipation efficiency and flow instability maps identified a stable hot-working domain of 1000–1150 °C and 0.001–0.1 s⁻¹ , corresponding to efficient dynamic recrystallization and enhanced workability, while instability occurred at T < 900 °C and ε̇ > 1 s⁻¹ . The hybrid modelling approach shows improved predictive capability and interpretability compared to either classical or purely data-driven models alone, providing a robust framework for process design and microstructure control in Ti-stabilized austenitic stainless steels.
本研究研究了ti稳定AISI 321奥氏体不锈钢的热变形行为,并开发了一个将机器学习与经典阿伦尼乌斯分析相结合的混合本构建模框架。在温度为800-1200°C,应变率为0.001至5 s⁻¹ 的情况下进行了40次热压缩试验,以表征流动响应和潜在的动态恢复机制。合金表现出从低温、高应变速率下的加工硬化为主到高温、低应变速率条件下的动态再结晶控制软化的转变。以应变、应变速率和温度作为输入特征,训练随机森林回归模型来预测流动应力。该模型准确地再现了完整的应力-应变曲线,实现了高预测性能,并捕获了非线性变形行为,而无需规定解析函数形式。随后,机器学习预测的应力数据用于改进arrhenius型本构拟合,通过减少实验噪声和局部微观结构变异性,得到更一致的活化能和应力指数值。所得的能量耗散效率和流动不稳定性图确定了1000-1150°C和0.001-0.1 s⁻¹ 的稳定热加工区域,对应于有效的动态再结晶和增强的可加工性,而T <; 900°C和ε ω >; 1 s⁻¹发生不稳定。与经典模型或纯数据驱动模型相比,混合建模方法显示出更好的预测能力和可解释性,为ti稳定奥氏体不锈钢的工艺设计和微观结构控制提供了强大的框架。
{"title":"Machine learning-enhanced constitutive modeling and hot deformation behaviour of Ti-stabilized AISI 321 austenitic stainless steel","authors":"Richard Nkhoma ,&nbsp;Vincent Mwale ,&nbsp;Tiyamike Ngonda ,&nbsp;Charles Siyasiya","doi":"10.1016/j.nxmate.2026.101623","DOIUrl":"10.1016/j.nxmate.2026.101623","url":null,"abstract":"<div><div>This study investigates the hot deformation behaviour of Ti-stabilized AISI 321 austenitic stainless steel and develops a hybrid constitutive modelling framework that integrates machine learning with classical Arrhenius analysis. Forty hot (40) compression tests were conducted over temperatures of 800–1200 °C and strain rates from 0.001 to 5 s⁻¹ to characterise the flow response and underlying dynamic restoration mechanisms. The alloy exhibited a transition from work-hardening dominated behaviour at lower temperatures and higher strain rates to dynamic recrystallisation-controlled softening under high-temperature, low strain-rate conditions. A Random Forest regression model was trained using strain, strain rate, and temperature as input features to predict flow stress. The model accurately reproduced full stress–strain curves, achieving high predictive performance and capturing nonlinear deformation behaviour without prescribing analytical functional forms. The ML-predicted stress data were subsequently used to refine Arrhenius-type constitutive fitting, yielding more consistent activation energy and stress exponent values by mitigating experimental noise and localized microstructural variability. The resulting Power dissipation efficiency and flow instability maps identified a stable hot-working domain of 1000–1150 °C and 0.001–0.1 s⁻¹ , corresponding to efficient dynamic recrystallization and enhanced workability, while instability occurred at T &lt; 900 °C and <span><math><mover><mrow><mi>ε</mi></mrow><mo>̇</mo></mover></math></span> &gt; 1 s⁻¹ . The hybrid modelling approach shows improved predictive capability and interpretability compared to either classical or purely data-driven models alone, providing a robust framework for process design and microstructure control in Ti-stabilized austenitic stainless steels.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101623"},"PeriodicalIF":0.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chitosan-reinforced blended photopolymers for DLP: Mechanical enhancement and anisotropic shrinkage behavior 壳聚糖增强DLP共混光聚合物:力学增强和各向异性收缩行为
Pub Date : 2026-04-01 Epub Date: 2026-01-22 DOI: 10.1016/j.nxmate.2026.101618
Dinny Harnany , Jamasri Jamasri , Deyta Eavan Sukamta , Abdjad Aiman Sabilla , Dafaa Saputra , Ho Cheng How , Muhammad Akhsin Muflikhun
Digital Light Processing (DLP) offers high resolution and expedited production in additive manufacturing; nevertheless, the fragility and dimensional inaccuracy of photopolymer resins persist in posing significant constraints. This study investigates the impact of incorporating chitosan (0–10 wt%) into a blended photopolymer system composed of standard resin (epoxy-diacrylate based) and flexible resin (methacrylate-based). Mechanical characterization was conducted using tensile, flexural, impact and hardness testing, supplemented by Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and assessment of dimensional shrinkage. The results of this study demonstrated uniform enhancements in tensile strength, flexural strength, and hardness as the content of chitosan increased. In contrast, impact energy specific exhibited a decline at low concentrations (2–4 wt%), followed by a recovery phase at 6–8 wt%, and a substantial surge at 10 wt%, reaching approximately two times the value of the pure blended resin. The SEM and FTIR investigations validated the interfacial interactions and dispersion processes aligned with these mechanical patterns. Dimensional assessment revealed contraction along the X and Y axes; however, an unforeseen expansion transpired in the Z-axis, which was attributed to overcuring. The findings indicate that the chitosan enhances mechanical characteristics and causes anisotropic dimensional responses in DLP printing. These insights offer essential direction for enhancing filler content and processing conditions to produce more robust and dependable photopolymer composites for additive manufacturing applications.
数字光处理(DLP)在增材制造中提供高分辨率和快速生产;然而,光聚合物树脂的易碎性和尺寸不精确仍然构成了重大的限制。本研究考察了将壳聚糖(0-10 wt%)加入到由标准树脂(环氧-二丙烯酸酯基)和柔性树脂(甲基丙烯酸酯基)组成的混合光聚合物体系中的影响。通过拉伸、弯曲、冲击和硬度测试进行力学表征,并辅以傅里叶变换红外光谱(FTIR)、扫描电镜(SEM)和尺寸收缩率评估。本研究结果表明,随着壳聚糖含量的增加,拉伸强度、弯曲强度和硬度均匀增强。相比之下,在低浓度(2-4 wt%)下,冲击能比呈现下降,随后在6-8 wt%时出现恢复阶段,在10 wt%时大幅飙升,达到纯混合树脂值的两倍左右。SEM和FTIR研究证实了与这些力学模式一致的界面相互作用和分散过程。尺寸评估显示沿X和Y轴收缩;然而,在z轴上发生了意想不到的膨胀,这是由于过度固化。研究结果表明,壳聚糖增强了DLP印刷的力学特性,并引起了各向异性的尺寸响应。这些见解为提高填料含量和加工条件,为增材制造应用生产更坚固可靠的光聚合物复合材料提供了重要方向。
{"title":"Chitosan-reinforced blended photopolymers for DLP: Mechanical enhancement and anisotropic shrinkage behavior","authors":"Dinny Harnany ,&nbsp;Jamasri Jamasri ,&nbsp;Deyta Eavan Sukamta ,&nbsp;Abdjad Aiman Sabilla ,&nbsp;Dafaa Saputra ,&nbsp;Ho Cheng How ,&nbsp;Muhammad Akhsin Muflikhun","doi":"10.1016/j.nxmate.2026.101618","DOIUrl":"10.1016/j.nxmate.2026.101618","url":null,"abstract":"<div><div>Digital Light Processing (DLP) offers high resolution and expedited production in additive manufacturing; nevertheless, the fragility and dimensional inaccuracy of photopolymer resins persist in posing significant constraints. This study investigates the impact of incorporating chitosan (0–10 wt%) into a blended photopolymer system composed of standard resin (epoxy-diacrylate based) and flexible resin (methacrylate-based). Mechanical characterization was conducted using tensile, flexural, impact and hardness testing, supplemented by Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and assessment of dimensional shrinkage. The results of this study demonstrated uniform enhancements in tensile strength, flexural strength, and hardness as the content of chitosan increased. In contrast, impact energy specific exhibited a decline at low concentrations (2–4 wt%), followed by a recovery phase at 6–8 wt%, and a substantial surge at 10 wt%, reaching approximately two times the value of the pure blended resin. The SEM and FTIR investigations validated the interfacial interactions and dispersion processes aligned with these mechanical patterns. Dimensional assessment revealed contraction along the X and Y axes; however, an unforeseen expansion transpired in the Z-axis, which was attributed to overcuring. The findings indicate that the chitosan enhances mechanical characteristics and causes anisotropic dimensional responses in DLP printing. These insights offer essential direction for enhancing filler content and processing conditions to produce more robust and dependable photopolymer composites for additive manufacturing applications.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"11 ","pages":"Article 101618"},"PeriodicalIF":0.0,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026219","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Febuxostat-isoniazid complex: Synthesis, spectral characterization, in vitro biological evaluation and in silico studies 非布司他-异烟肼络合物:合成、光谱表征、体外生物学评价和硅研究
Pub Date : 2026-04-01 Epub Date: 2026-01-23 DOI: 10.1016/j.nxmate.2026.101633
Rajendran Nithya balaji , K. Jayamoorthy , M.P. Ramya Rajan , R. Kavitha , D. Beula , R. Kavitha
The febuxostat was synthesized and complexed with isoniazid to develop a twin drug complex (FIC).The compound FIC was examined for various in vitro biological activities and described using NMR, Fourier transform infrared (FT-IR) and ultraviolet-visible spectroscopic techniques. Despite the fact that the parent drugs are different targeted drugs, the FIC demonstrated good anti-inflammatory and anti-diabetic activities. The biological findings were further supported by molecular docking studies against α-amylase, α-glucosidase, cyclooxygenase-1, and cyclooxygenase-2 enzymes. DFT calculations, including FMO and MEP analyses, were used to rationalize the interaction behavior of the complex.
合成非布司他并与异烟肼络合形成双药配合物(FIC)。研究了化合物FIC的各种体外生物活性,并利用核磁共振、傅里叶变换红外(FT-IR)和紫外可见光谱技术对其进行了描述。尽管母药是不同的靶向药物,但FIC具有良好的抗炎和降糖活性。与α-淀粉酶、α-葡萄糖苷酶、环加氧酶-1和环加氧酶-2酶的分子对接研究进一步支持了生物学研究结果。DFT计算,包括FMO和MEP分析,用于合理化配合物的相互作用行为。
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引用次数: 0
Recycled AlSi7Mg0.3 alloys with different iron content: Heat treatment and tensile properties 不同铁含量的再生AlSi7Mg0.3合金:热处理及拉伸性能
Pub Date : 2026-04-01 Epub Date: 2026-01-22 DOI: 10.1016/j.nxmate.2026.101636
Cristian Cascioli, Riccardo Arcaleni, Alessandro Morri, Lorella Ceschini
Recycled aluminum-silicon alloys offer environmental advantages by reducing raw materials consumption and carbon emissions. However, heat treatment response and corresponding mechanical behavior remain insufficiently characterized, limiting their applicability. This study investigates two secondary AlSi7Mg0.3 alloys, containing 76 % and 97 % recycled aluminum, focusing on the influence of increased iron content on aging and mechanical properties. A primary alloy was used as a benchmark. Specimens were produced by gravity die-casting and subjected to T6 heat treatment, involving solutionizing at 535°C for 4.5 h, water quenching, and artificial aging at temperatures from 160°C to 190°C for durations up to 184 h. Aging curves revealed that secondary alloys responded similarly to primary alloy, achieving higher hardness values. Four aging conditions were selected for tensile characterization. Aging condition of 160°C for 4.5 h was identified as optimal, yielding a strength-ductility balance in peak-aged specimens (YS up to 268 MPa, UTS up to 310 MPa, and elongation no less than 4.3 %). Minor differences were observed between primary and secondary alloys, with a clear trade-off: increased Fe content improved strength but reduced ductility. Mechanical behavior was interpreted through microstructural characterization, defect analysis, and fractographic examination, all of which confirming the suitability of recycled alloys for high-performance applications.
回收铝硅合金通过减少原材料消耗和碳排放,具有环保优势。然而,热处理反应和相应的力学行为仍然没有充分表征,限制了它们的适用性。本文研究了含76 %和97 %再生铝的两种AlSi7Mg0.3合金,重点研究了铁含量增加对时效和力学性能的影响。用一种原生合金作为基准。通过重力压铸生产样品,并进行T6热处理,包括在535°C下溶解4.5 h,水淬,在160°C至190°C下人工时效,持续时间长达184 h。时效曲线显示,二次合金的反应与初次合金相似,硬度值更高。选取4种时效条件进行拉伸性能表征。160°C, 4.5 h的时效条件被确定为最佳时效条件,峰值时效试样的强度-塑性平衡(YS高达268 MPa, UTS高达310 MPa,伸长率不低于4.3 %)。初级和次级合金之间观察到微小的差异,有明显的权衡:增加铁含量提高了强度,但降低了延展性。通过显微组织表征、缺陷分析和断口检查来解释力学行为,所有这些都证实了回收合金适用于高性能应用。
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引用次数: 0
Wear resistance of smooth TiO2 coating obtained by anodic oxidation and sol-gel dip-coating combination 阳极氧化和溶胶-凝胶浸渍-涂层组合获得的光滑TiO2涂层的耐磨性
Pub Date : 2026-04-01 Epub Date: 2026-01-21 DOI: 10.1016/j.nxmate.2026.101609
Jonathan M. Schuster , María L. Vera , Carlos E. Schvezov , Mario R. Rosenberger
This study investigates the wear behavior of crystalline TiO₂ coatings on Ti-6Al-4V substrates: a sol-gel only film (TSS; thickness 90 nm) and a combined anodic-oxidation and sol-gel system (TASS; thickness 600 nm). Wear tests employed reciprocating ball-on-flat apparatus with a conical diamond counterface (hemispherical tip radius 10 µm) to replicate prosthetic-valve leaflet motion under dry, unlubricated conditions at service-like or higher sliding speeds and contact pressures (∼10 000 MPa). Tests were run at loads of 39, 78, 117 and 156 mN for 1–4 min. Wear scars and debris were examined qualitatively, while wear volume, wear rate and wear factor were quantified with statistical analysis and uncertainty propagation. At the lowest loads (39 and 78 mN), both TSS and TASS outperformed the bare Ti-6Al-4V, exhibiting significantly lower wear volumes. At 117 mN, TSS exhibited the highest wear volumes—attributed to abrasive TiO₂ debris—whereas TASS remained comparable to the bare alloy; at 156 mN, TASS maintained lower wear than TSS and matched the substrate. Coatings that did not fail—i.e., did not expose the Ti-6Al-4V surface—showed wear factors of 2×104 to 3×104mm3N1m¹, consistent with literature. Wear-rate maps, created separately for bare Ti-6Al-4V, TSS and TASS by fitting wear rate versus load and time, illustrate each system’s load-time response and reveal that TASS extends the low-wear regime relative to TSS. These maps offer a predictive framework for optimizing coating design in durable biomedical devices.
本研究研究了Ti-6Al-4V衬底上结晶tio2涂层的磨损行为:仅溶胶-凝胶膜(TSS;厚度~ 90 nm)和阳极氧化和溶胶-凝胶复合体系(TASS;厚度~ 600 nm)。磨损测试采用带有锥形金刚石面(半球形尖端半径10 μ m)的往复球平装置,在干燥、无润滑的条件下,在类似于使用或更高的滑动速度和接触压力(~ 10,000 MPa)下,复制假体阀门小叶的运动。测试在39、78、117和156 mN的负荷下运行1-4分钟。对磨损痕和磨损屑进行定性检测,对磨损体积、磨损率和磨损因子进行统计分析和不确定性传播量化。在最低载荷(39和78 mN)下,TSS和TASS的性能都优于裸Ti-6Al-4V,磨损量明显降低。在117 mN时,TSS表现出最高的磨损体积(归因于磨料tio2碎屑),而TASS与裸合金相当;在156 mN时,TASS比TSS保持更低的磨损,并且与基体相匹配。涂层不会失效,即,没有暴露Ti-6Al-4V表面显示的磨损因子2×10−4至3×10−4mm3N−1m⁻¹,与文献一致。通过拟合磨损率与负载和时间的关系,分别为裸Ti-6Al-4V、TSS和TASS创建了磨损率图,说明了每个系统的负载时间响应,并揭示了TASS相对于TSS延长了低磨损状态。这些地图为优化耐用生物医学设备的涂层设计提供了预测框架。
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引用次数: 0
Probing cell mechanical properties under zinc oxide nanoparticle exposure using atomic force microscopy 利用原子力显微镜探测氧化锌纳米颗粒暴露下的细胞力学性能
Pub Date : 2026-04-01 Epub Date: 2026-02-03 DOI: 10.1016/j.nxmate.2026.101689
Mathumitha S. , Mahalakshmi Balamurali , Manivannan Jeganathan , Sivasubramanian Jeganathan
Zinc oxide nanoparticles (ZnO NPs) are ubiquitous materials with remarkable physical and chemical properties. The toxicity study of ZnO NPs in biological systems is essential given their broad implementation in various domains. Apart from regular literatures that focused on biological responses through assays, this study focuses on analyzing the mechanical alterations induced by ZnO NPs in the model organism, Saccharomyces cerevisiae. Atomic force microscopy (AFM) was used to determine the changes in the mechanical characteristics namely, young’s modulus and adhesion upon nanoparticle exposure. The recorded force-distance curves were fitted using Sneddon contact mechanics model to obtain young’s modulus data. Results show a decrease in young’s modulus, while an increase in adhesion due to ZnO NP uptake. AFM images display topographical alterations in ZnO exposed cells. Intracellular calcium levels determined using Fura-2 AM probe was elevated at a ZnO NP concentration of 20 µg/ml. Scanning electron microscopy visualized the morphological changes on exposure to ZnO NPs. Hence this study provides critical findings in the mechanical characteristics (young’s modulus and adhesion) of the cell triggered by ZnO NPs uptake using atomic force microscopy.
氧化锌纳米颗粒(ZnO NPs)是一种普遍存在的材料,具有优异的物理和化学性能。鉴于氧化锌NPs在各个领域的广泛应用,对其在生物系统中的毒性研究是必要的。除了常规文献通过实验关注生物反应外,本研究重点分析了ZnO NPs在模式生物酿酒酵母(Saccharomyces cerevisiae)中引起的力学变化。原子力显微镜(AFM)用于测定纳米颗粒暴露后力学特性的变化,即杨氏模量和粘附力。用Sneddon接触力学模型拟合记录的力-距离曲线,得到杨氏模量数据。结果表明,由于ZnO NP的吸收,杨氏模量降低,而粘附力增加。AFM图像显示ZnO暴露细胞的地形变化。使用Fura-2 AM探针测定的细胞内钙水平在ZnO NP浓度为20 µg/ml时升高。扫描电镜观察了ZnO纳米粒子暴露后的形貌变化。因此,本研究提供了使用原子力显微镜对ZnO NPs摄取引发的电池力学特性(杨氏模量和粘附性)的关键发现。
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