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Fundamentals of two-dimensional Ca2Nb3O10 (CNO) 二维Ca2Nb3O10 (CNO)的基本原理
IF 2.6 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-10-29 DOI: 10.1007/s11051-025-06486-w
Nahide Karabulut, Büşra Aydin Demi̇r, Safiye Karaçam, Çağlar Duman, Meltem Gör Bölen

The two-dimensional material that emerged with the discovery of graphene has attracted great attention due to its interesting optical, electrical and mechanical properties. In recent years, especially two-dimensional (2D) perovskite oxides have attracted attention due to their ability to exhibit insulating, semiconducting or conducting properties. Dion-Jacobson perovskite oxides from the 2D perovskite oxide family have been intensively investigated due to their remarkable chemical and physical properties such as giant magnetoresistance, high-temperature superconductivity, ferroelectricity and photocatalytic activity. In this review, the properties, synthesis methods and device applications of calcium niobate nanosheets (KCa2Nb3O10 commonly referred to as CNO), one of the Dion-Jacobson perovskite oxides, are discussed. Promising results have been obtained in Ultraviolet (UV) detection and photocatalytic applications with CNO structures. However, when the literature was examined, no review article was found that examined CNO nanosheets in detail. It is thought that; this study will fill this gap in the literature.

随着石墨烯的发现而出现的二维材料因其有趣的光学、电学和力学性能而引起了人们的极大关注。近年来,特别是二维(2D)钙钛矿氧化物由于其具有绝缘、半导体或导电性能而引起了人们的关注。二维钙钛矿氧化物家族中的Dion-Jacobson钙钛矿氧化物由于其卓越的化学和物理性质,如巨磁电阻、高温超导性、铁电性和光催化活性而得到了广泛的研究。本文综述了Dion-Jacobson钙钛矿氧化物之一的铌酸钙纳米片(KCa2Nb3O10,简称CNO)的性质、合成方法及器件应用。CNO结构在紫外检测和光催化方面的应用取得了可喜的成果。然而,当查阅文献时,没有发现详细研究CNO纳米片的综述文章。人们认为;本研究将填补这一文献空白。
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引用次数: 0
Simple preparation of silica nanoparticles of less than 200 nm diameter encapsulating europium (III) chelate compound 制备直径小于200nm的二氧化硅纳米颗粒包封铕螯合物
IF 2.6 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-10-29 DOI: 10.1007/s11051-025-06492-y
Hirokazu Miyoshi, Takao Matsuba, Rina Sakamaki, Mami Nakamura

Monodispersed silica nanoparticles (NPs) of 30–204 nm diameter encapsulating {2,2′,2″,2‴-{4′-{[(4,6-dichloro-1,3,5-triazin-2-yl)amino]biphenyl-4-yl}-2,2′:6′,2″-terpyridine-6,6″-diyl}bis(methylenenitrilo)}tetrakis(acetate)–Eu3+ (DTBTA–Eu (III)) were prepared in aqueous solutions at various amounts of DTBTA–Eu (III) dissolved in H2O for various durations of mixing DTBTA–Eu (III) and 3-aminopropyltriethoxysilane. Transmission electron microscopy images indicated that the NPs were uniformly distributed in the solutions, and luminescence emission spectra were assigned to DTBTA–Eu (III), which typically has three peaks at 586, 595, and 614 nm. The apparent amount of DTBTA–Eu (III) encapsulated in silica NPs, which was determined from luminescence emission intensity, increased with NP diameter. The silica NPs encapsulating DTBTA–Eu (III) prepared by adjusting the amounts of concentrated NH4OH solution and tetraethyl orthosilicate in the presence of hexadecyltrimethylammonium bromide in the first step of preparation had a minimum diameter of 30 nm and an enhanced luminescence lifetime of 1.79 ms.

制备了直径为30-204 nm的单分散二氧化硅纳米颗粒(NPs),包封{2,2′,2″,2′-{4′-{[(4,6-二氯-1,3,5-三嗪-2-基)氨基]联苯-4-基}-2,2′:6′,2″-三吡啶-6,6″-二基}二(亚硝基)}四基(乙酸)- eu3 + (DTBTA-Eu (III)),并在不同量的DTBTA-Eu (III)与3-氨基丙基三乙基氧基硅烷混合不同时间的水溶液中。透射电镜图像显示,NPs在溶液中分布均匀,发光发射光谱归属于DTBTA-Eu (III),在586、595和614 nm处有三个典型峰。由发光强度测定的DTBTA-Eu (III)包裹在二氧化硅NPs中的表观量随着NPs直径的增加而增加。在十六烷基三甲基溴化铵存在下,通过调整浓NH4OH溶液和正硅酸四乙酯的用量,制备的包封DTBTA-Eu (III)的二氧化硅NPs的最小直径为30 nm,发光寿命提高了1.79 ms。
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引用次数: 0
Nanosized theranostic agent based on PEGylated branched polylactide modified with gadolinium (III) oxide for doxorubicin cancer treatment and MRI diagnostics 基于氧化钆修饰聚乙二醇化支链聚乳酸的纳米治疗剂用于阿霉素癌症治疗和MRI诊断
IF 2.6 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-10-28 DOI: 10.1007/s11051-025-06479-9
Tatiana P. Loginova, Oleg V. Baranov, Natalia V. Pozdniakova, Eleonora V. Shtykova, Mariam G. Ezernitskaya, Victor N. Orlov, Igor V. Shchetinin, Alexey I. Kovalev, Alexander A. Korlyukov, Valeria N. Talanova, Gali D. Markova, Stanislav A. Nikolaev, Ekaterina V. Ivanovskaya, Anastasia N. Sveshnikova, Yaroslav O. Mezhuev

Treating and diagnosing drug-resistant tumors is an important challenge for rapidly developing nanomedicine. The new polymer-inorganic 10–15 nm nanoparticles based on branched PEGylated polylactide macromolecules with a number-average molecular weight of 14,200 modified with gadolinium (III) oxide offer a promising solution. The advantage of using PEGylated branched polylactides compared to traditional linear block copolymers is the suppression of micelle formation, which allows significantly reducing the theranostic’s particle size. The structure of the nanosized carrier is characterized by 1H NMR, 13C NMR, IR spectroscopy, and XRD, and the expected size of nanoparticles is estimated theoretically and determined experimentally by TEM and SAXS. The DLS method reveals that electrostatic immobilization of doxorubicin hydrochloride is accompanied by the assembly of 80–90 nm aggregates, wherein the full drug release from nanoparticles occurs in accordance with the first-order kinetic equation. The synthesized nanoparticles were shown to possess paramagnetism and promote significant longitudinal relaxivity (6.77 mM−1 × s−1) of proton spins, making them promising agents for positive MRI imaging. They are also nontoxic to HDF fibroblasts at concentrations up to 0.01 mg × ml−1. Immobilization of doxorubicin hydrochloride slightly reduced its cytotoxicity toward HDF cells and promoted an increase in cytotoxicity for doxorubicin-resistant SiHa cancer cells at drug concentrations up to 0.77 μM. Thus, the developed nanoparticles are promising for the creation of new theranostic agents combining the capabilities of doxorubicin immobilization with MRI diagnostics.

Graphical abstract

耐药肿瘤的治疗和诊断是纳米医学快速发展的重要挑战。基于支化聚乳酸大分子的新型聚合物-无机10-15 nm纳米颗粒提供了一种很有前景的解决方案,其数平均分子量为14,200,并经氧化钆修饰。与传统的线性嵌段共聚物相比,聚乙二醇化支链聚乳酸的优点是抑制了胶束的形成,从而大大减小了治疗剂的粒径。采用1H NMR、13C NMR、IR、XRD等手段对纳米载体的结构进行了表征,并对纳米颗粒的尺寸进行了理论估计和TEM、SAXS等实验测定。DLS方法表明,盐酸阿霉素的静电固定伴随着80 ~ 90 nm聚集体的聚集,其中纳米颗粒的药物完全释放符合一级动力学方程。合成的纳米粒子显示出顺磁性,并促进质子自旋的显著纵向弛豫(6.77 mM−1 × s−1),使其成为有希望的MRI阳性成像剂。当浓度达到0.01 mg × ml−1时,它们对HDF成纤维细胞也无毒。盐酸阿霉素的固定化略微降低了其对HDF细胞的细胞毒性,并促进了药物浓度高达0.77 μM的耐阿霉素SiHa癌细胞的细胞毒性增加。因此,开发的纳米颗粒有望创造新的治疗药物,结合阿霉素固定和MRI诊断的能力。图形抽象
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引用次数: 0
One step, in situ phosphating construction of encapsulated Co2P and Co3(PO4)2 nanoparticles within 3D reticulated carbon for rechargeable Zn-air batteries 第一步,在三维网状碳中原位磷化封装Co2P和Co3(PO4)2纳米颗粒,用于可充电锌空气电池
IF 2.6 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-10-27 DOI: 10.1007/s11051-025-06484-y
Gang Chen, Lina Zhou, Xin Xiong, Xiaonan Xu, Yingying Wang

As potential candidates to be employed as air anodes in metal-air batteries, transition metal phosphides (TMPs) have received considerable attention due to their excellent electrocatalytic activity. This work presents a straightforward method for efficiently fabricating a three-dimensional (3D) reticulated carbon N, P-doped carbon structure generated from polyaniline-phytic acid polymer, with Co2P and Co3(PO4)2 nanoparticles implanted on the carbon matrix (CoPO-Co2P@NPC). As-fabricated CoPO-Co2P@NPC demonstrates impressive bifunctional oxygen reduction reactions (ORR)/oxygen evolution reactions (OER) performances. A diffusion-limiting current density of 6.56 mA cm−2, a half-wave potential of 0.80 V, and an overpotential of 1.73 V are detected at 10 mA cm−2. The CoPO-Co2P@NPC assembled rechargeable Zn-Air battery (RZAB) demonstrates a high-power density of 265 mW cm−2, with excellent cycling stability over 450 h. The composite based on Co2P-Co3(PO4)2 demonstrates outstanding bifunctional electrocatalytic performance, which makes it a desirable anode material for RZABs.

Graphical abstract

过渡金属磷化物(TMPs)作为金属-空气电池空气阳极的潜在候选者,由于其优异的电催化活性而备受关注。这项工作提出了一种简单的方法,可以有效地制造出由聚苯胺-植酸聚合物生成的三维(3D)网状碳N, p掺杂碳结构,并在碳基体上植入Co2P和Co3(PO4)2纳米颗粒(CoPO-Co2P@NPC)。As-fabricated CoPO-Co2P@NPC展示了令人印象深刻的双功能氧还原反应(ORR)/析氧反应(OER)性能。在10 mA cm - 2下检测到6.56 mA cm - 2的限扩散电流密度、0.80 V的半波电位和1.73 V的过电位。CoPO-Co2P@NPC组装可充电锌-空气电池(RZAB)具有265 mW cm−2的高功率密度,在450 h内具有优异的循环稳定性。基于Co2P-Co3(PO4)2的复合材料具有出色的双功能电催化性能,是RZAB理想的阳极材料。图形抽象
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引用次数: 0
Cationic mercaptopyridine-substituted phthalocyanine/MCM-41: an efficient photocatalyst for visible-light synthesis of juglone 阳离子巯基吡啶取代酞菁/MCM-41:可见光合成核桃酮的高效光催化剂
IF 2.6 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-10-26 DOI: 10.1007/s11051-025-06483-z
Yaşar Gök, Hasan Demir, Halil Zeki Gök

Selective oxidation of naphthol derivatives under visible light presents an environmentally friendlier alternative to conventional oxidation methods. Here, we report the preparation of a heterogeneous photocatalyst, Pc-3/MCM-41, by immobilizing a cationic zinc phthalocyanine (Pc-3) onto mesoporous MCM-41 silica via electrostatic interactions. Spectroscopic, thermal, and microscopic analyses indicated that Pc-3 was successfully incorporated into the silica support, with reasonably uniform dispersion and minimal aggregation. Under red LED irradiation, the catalyst promoted the oxidation of 1,5-dihydroxynaphthalene (1,5-DHN) to juglone, achieving ca. 80–85% conversion under certain conditions. The catalyst can be recovered by filtration and reused, although its activity declines over several cycles. Kinetic investigations under these conditions revealed a maximum pseudo-first-order rate constant of 0.5484 min−1. Langmuir–Hinshelwood modeling yielded adsorption (Kad) and reaction rate (kr) constants of 140.48 mmol−1 and 0.0104 mmol min−1, respectively. Because substrate adsorption caused deactivation, regeneration via washing with N,N-dimethylformamide partially restored catalytic activity. These results highlighted Pc-3/MCM-41 as a promising visible-light photocatalyst for oxidation reactions, though improvements in stability and cycle performance remain necessary.

萘酚衍生物在可见光下的选择性氧化是一种比传统氧化方法更环保的选择。在这里,我们报道了通过静电相互作用将阳离子酞菁锌(Pc-3)固定在介孔MCM-41二氧化硅上制备非均相光催化剂Pc-3/MCM-41。光谱、热分析和显微分析表明,Pc-3成功地结合到二氧化硅载体中,具有相当均匀的分散和最小的聚集。在红光LED照射下,催化剂促进1,5-二羟基萘(1,5- dhn)氧化为核桃酮,在一定条件下可达到80-85%的转化率。催化剂可以通过过滤回收并重复使用,尽管其活性在几个循环中会下降。在这些条件下的动力学研究表明,伪一级速率常数的最大值为0.5484 min−1。Langmuir-Hinshelwood模型得出吸附常数Kad和反应速率常数kr分别为140.48 mmol−1和0.0104 mmol min−1。由于底物吸附引起失活,用N,N-二甲基甲酰胺洗涤再生部分恢复催化活性。这些结果突出了Pc-3/MCM-41作为一种很有前途的氧化反应可见光催化剂,尽管其稳定性和循环性能仍有待改进。
{"title":"Cationic mercaptopyridine-substituted phthalocyanine/MCM-41: an efficient photocatalyst for visible-light synthesis of juglone","authors":"Yaşar Gök,&nbsp;Hasan Demir,&nbsp;Halil Zeki Gök","doi":"10.1007/s11051-025-06483-z","DOIUrl":"10.1007/s11051-025-06483-z","url":null,"abstract":"<div><p>Selective oxidation of naphthol derivatives under visible light presents an environmentally friendlier alternative to conventional oxidation methods. Here, we report the preparation of a heterogeneous photocatalyst, Pc-3/MCM-41, by immobilizing a cationic zinc phthalocyanine (Pc-3) onto mesoporous MCM-41 silica via electrostatic interactions. Spectroscopic, thermal, and microscopic analyses indicated that Pc-3 was successfully incorporated into the silica support, with reasonably uniform dispersion and minimal aggregation. Under red LED irradiation, the catalyst promoted the oxidation of 1,5-dihydroxynaphthalene (1,5-DHN) to juglone, achieving ca. 80–85% conversion under certain conditions. The catalyst can be recovered by filtration and reused, although its activity declines over several cycles. Kinetic investigations under these conditions revealed a maximum pseudo-first-order rate constant of 0.5484 min<sup>−1</sup>. Langmuir–Hinshelwood modeling yielded adsorption (<i>K</i><sub>ad</sub>) and reaction rate (<i>k</i><sub>r</sub>) constants of 140.48 mmol<sup>−1</sup> and 0.0104 mmol min<sup>−1</sup>, respectively. Because substrate adsorption caused deactivation, regeneration via washing with N,N-dimethylformamide partially restored catalytic activity. These results highlighted Pc-3/MCM-41 as a promising visible-light photocatalyst for oxidation reactions, though improvements in stability and cycle performance remain necessary.\u0000</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 11","pages":""},"PeriodicalIF":2.6,"publicationDate":"2025-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145405715","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis of CdSe/ZnS quantum dot-aptamer conjugates for epidermal growth factor receptor identification 用于表皮生长因子受体鉴定的CdSe/ZnS量子点适体偶联物的合成
IF 2.6 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-10-26 DOI: 10.1007/s11051-025-06487-9
Oleg N. Karpov, Maria V. Grigoreva, Olga A. Otmakhova, Raisa V. Talroze

Semiconductor quantum dots (QDs) are widely used as promising biomarkers due to their high fluorescence quantum yield and stability. This study addresses CdSe/ZnS QDs that are bright and stable fluorescent materials with a hydrophilic surface coating providing biocompatibility and functional COOH groups for chemical reactions. QDs conjugated with aptamers open up new technologies for labeling biological systems. Therefore, this work is aimed at creating conjugates of CdSe/ZnS QDs with DNA aptamers (Gol1, U8, and U31) that combine the optical properties of nanoparticles and the specificity of aptamers to various targets. The aptamers used demonstrate specificity for the extracellular part of the epidermal growth factor receptor (EGFR), the overexpression of which is one of the key tumor markers in biomedical studies of glioblastoma. The paper proposes a method for creating QD and aptamer complexes by interacting carboxyl groups on the surface of nanoparticles and amino groups at the 5′-ends of aptamers. The formation of a conjugate due to an amide bond was demonstrated using IR spectroscopy. Attachment of aptamer molecules to QD leads to an increase in the average hydrodynamic radii of nanoparticles from 10.8 to 14.6–17.0 nm. An ELISA-like assay based on the synthesized QD-aptamer conjugates showed selective interaction with the target protein (EGFR). The assay’s fluorescent results can be visualized upon excitation with UV light or recorded using a microplate reader. The signal is also observed at a concentration of QD-aptamer sols of 0.01 µM, which makes this method sufficiently sensitive as an immunosorbent assay.

半导体量子点因其高荧光量子产率和稳定性而被广泛用作生物标志物。CdSe/ZnS量子点是一种明亮、稳定的荧光材料,具有亲水性表面涂层,为化学反应提供生物相容性和功能性COOH基团。与适体结合的量子点开辟了标记生物系统的新技术。因此,本研究旨在建立CdSe/ZnS量子点与DNA适配体(Gol1, U8和U31)的共轭物,结合纳米粒子的光学特性和适配体对各种靶标的特异性。所使用的适体对表皮生长因子受体(EGFR)的细胞外部分具有特异性,EGFR的过表达是胶质母细胞瘤生物医学研究中的关键肿瘤标志物之一。本文提出了一种通过纳米颗粒表面的羧基与适体5′端氨基相互作用来形成量子点和适体复合物的方法。利用红外光谱法证明了酰胺键形成的共轭物。适体分子附着在量子点上导致纳米颗粒的平均水动力半径从10.8 nm增加到14.6 ~ 17.0 nm。基于合成的qd -适体偶联物的elisa样分析显示与靶蛋白(EGFR)有选择性相互作用。该试验的荧光结果可以在紫外光激发下可视化或使用微孔板读取器记录。在qd -适体溶胶浓度为0.01µM时也能观察到该信号,这使得该方法作为免疫吸附试验具有足够的灵敏度。
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引用次数: 0
Hydrogen adsorption on Pt147-nNin (n = 0, 1, 13, 55) icosahedral nanoalloys: the role of inner-layer Ni doping explored by DFT Pt147-nNin (n = 0,1,13,55)二十面体纳米合金对氢的吸附:内层Ni掺杂在DFT中的作用
IF 2.6 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-10-26 DOI: 10.1007/s11051-025-06485-x
Hüseyin Yıldırım, Songül Taran, Haydar Arslan

Understanding hydrogen adsorption on metal nanoparticles is key to improving catalysts for hydrogen energy applications. Using density functional theory, we examine hydrogen adsorption on Pt147, Pt146Ni1, Pt134Ni13, and Pt92Ni55 to assess how Ni content and distribution affect reactivity. We calculate adsorption energies and H-Pt bond lengths at ten surface sites per cluster. Results show that Ni composition strongly influences preferred adsorption sites and strengths. Multiple hydrogen adsorption reveals that Pt147 and Pt146Ni1 clusters exhibit nearly identical adsorption energetics and maintain structural stability. In contrast, higher Ni content in Pt134Ni13 and especially Pt92Ni55 weakens hydrogen binding and induces greater lattice distortion, reflecting a trade-off between adsorption strength and structural stability. Analysis of local atomic pressure distributions highlights a strong correlation between surface tensile pressure and hydrogen adsorption behaviour. Clusters with pronounced surface tensile pressure exhibit more favourable adsorption energetics. These insights support the strategic design of bimetallic nanoalloys for efficient hydrogen catalysis.

了解氢在金属纳米颗粒上的吸附是改进氢能催化剂的关键。利用密度泛函理论,我们研究了Pt147、Pt146Ni1、Pt134Ni13和Pt92Ni55上的氢吸附,以评估Ni含量和分布对反应性的影响。我们计算了每簇10个表面位置的吸附能和H-Pt键长度。结果表明,镍的组成对首选吸附位置和强度有很大影响。多重氢吸附表明Pt147和Pt146Ni1簇具有几乎相同的吸附能量,并保持结构稳定性。相反,Pt134Ni13,特别是Pt92Ni55中较高的Ni含量削弱了氢结合,导致更大的晶格畸变,反映了吸附强度和结构稳定性之间的权衡。局部原子压力分布的分析强调了表面拉伸压力和氢吸附行为之间的强相关性。具有明显表面拉伸压力的团簇表现出更有利的吸附能量。这些见解支持了高效氢催化双金属纳米合金的战略设计。
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引用次数: 0
Different trends in surface atomic preference during the heating and melting process of Fe–Ni-Cr-Co–Cu high-entropy alloy nanoparticles: a molecular dynamics simulation study Fe-Ni-Cr-Co-Cu高熵合金纳米颗粒加热和熔化过程中表面原子偏好的不同趋势:分子动力学模拟研究
IF 2.6 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-10-26 DOI: 10.1007/s11051-025-06474-0
Wenchao Shi, Yapeng Jia

The melting behavior of high-entropy alloy nanoparticles (HEA-NPs) is a critical determinant of the microstructure and properties of alloys fabricated via melting-sintering processes. A fundamental understanding of this behavior is therefore essential for advancing the development of novel HEA materials. In this study, molecular dynamics simulations were employed to investigate the different trends in surface atomic preferences during the heating and melting processes of Fe–Ni-Cr-Co–Cu HEAs-NPs under various sizes and melting rates. The results indicate that the surface structure of the NPs remains stable before reaching the melting point; once the melting point is attained, the surface melts rapidly first, followed by the overall melting of the NP. During the heating process, Cu and Cr exhibit surface segregation phenomena before melting, and this trend remains stable, unaffected by NP size and heating rate. After reaching the melting point, Cu segregation at the surface intensifies, while Cr no longer segregates to the surface, and the trend of Fe segregation at the surface decreases as the heating rate increases. Furthermore, we conducted an in-depth analysis of the causes of these different trends in surface atomic preferences during the heating and melting process from the perspectives of average atomic potential energy. Atomic potential energy can intuitively display the enthalpy evolution and atomic scale thermodynamic evolution trends in non-equilibrium processes in our work. Our research reveals the melting characteristics and surface atomic preference trends of Fe Ni Cr Co Cu HEA-NPs, providing valuable insights for the application of HEA-NPs in sintered materials.

高熵合金纳米颗粒(HEA-NPs)的熔炼行为是决定熔炼烧结工艺制备的合金组织和性能的关键因素。因此,对这种行为的基本理解对于推进新型HEA材料的发展至关重要。本研究采用分子动力学模拟方法研究了Fe-Ni-Cr-Co-Cu HEAs-NPs在不同尺寸和熔化速率下加热和熔化过程中表面原子偏好的变化趋势。结果表明:NPs在熔点前表面结构保持稳定;一旦达到熔点,表面首先迅速融化,其次是NP的整体融化。在加热过程中,Cu和Cr在熔化前表现出表面偏析现象,且这一趋势保持稳定,不受NP大小和加热速率的影响。达到熔点后,表面Cu偏析加剧,Cr不再向表面偏析,表面Fe偏析趋势随着升温速率的增大而减小。此外,我们还从平均原子势能的角度深入分析了加热和熔化过程中表面原子偏好变化的不同趋势的原因。原子势能可以直观地反映非平衡过程的焓演化和原子尺度的热力学演化趋势。我们的研究揭示了Fe, Ni, Cr, Co, Cu HEA-NPs的熔化特性和表面原子偏好趋势,为HEA-NPs在烧结材料中的应用提供了有价值的见解。
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引用次数: 0
The emerging role of machine learning in nanomaterials research: applications, challenges, and future directions 机器学习在纳米材料研究中的新兴作用:应用、挑战和未来方向
IF 2.6 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-10-25 DOI: 10.1007/s11051-025-06472-2
Juhi Jannat Mim, Saifuddun Rakib, Shahana Akter, Jannat Rosul Nisha, Safiullah Khan, S. M. Maksudur Rahman, Mehedi Hasan Manik, Nayem Hossain

The capacity of machine learning (ML) to make accurate predictions based on data is transforming the process of discovering, designing, and implementing advanced materials, as it allows breaking the constraints of existing experimental and computational methods. It revolutionizes the understanding, design, and deployment of advanced materials. The present review is a critical overview of the state of ML in nanoscience, including property prediction, optimization of synthesis, high-throughput screening, inverse design, and real-time characterization. It focuses on the application of supervised, unsupervised, semi-supervised, and reinforcement learning approaches within various classes and functions of nanomaterials. Moreover, we discuss the use of generative models and hybrid frameworks to support autonomous discovery of materials as well as the discovery of sustainable nanotechnologies. By integrating current approaches with future trends, this paper summarizes the strong strategic promotion of ML, which enables faster innovation, eliminates resource-intensive tasks, and increases reproducibility. The first originality of the review lies in its cross-domain approach, which integrates the technological, economic, and environmental aspects of ML-driven nanomaterials research. This synthesis serves as both a roadmap and an action agenda for the design of intelligent materials, with applications in the development of electronics, energy industries, catalysis, and biomedical fields, in the context of information-intensive science.

Graphical Abstract

机器学习(ML)基于数据做出准确预测的能力正在改变发现、设计和实施先进材料的过程,因为它可以打破现有实验和计算方法的限制。它彻底改变了对先进材料的理解、设计和部署。本文综述了纳米科学中ML的研究现状,包括性质预测、合成优化、高通量筛选、反设计和实时表征。它侧重于监督、无监督、半监督和强化学习方法在纳米材料的各种类别和功能中的应用。此外,我们讨论了生成模型和混合框架的使用,以支持材料的自主发现以及可持续纳米技术的发现。通过将当前方法与未来趋势相结合,本文总结了ML的强大战略推广,它可以实现更快的创新,消除资源密集型任务,并提高可重复性。这篇综述的第一个独创性在于它的跨领域方法,它整合了机器学习驱动的纳米材料研究的技术、经济和环境方面。这种综合作为智能材料设计的路线图和行动议程,在信息密集型科学的背景下,应用于电子、能源工业、催化和生物医学领域的发展。图形抽象
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引用次数: 0
Magnetic properties of CoFe(_{2})O(_{4}) nanoparticles: experimental characterization and numerical analysis using the Ising model CoFe (_{2}) O (_{4})纳米颗粒的磁性能:实验表征和使用Ising模型的数值分析
IF 2.6 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2025-10-21 DOI: 10.1007/s11051-025-06476-y
Luis Abraham García-Hernández, Cuauhtemoc Benixoo Guzmán-Hernández, Goldie Oza

In this work, we synthesized superpara-magnetic cobalt ferrite (CoFe(_{2})O(_{4})) magnetic nanoparticles using the co-precipitation method and performed a comprehensive structural and magnetic characterization. Structural characterization techniques, including X-ray diffraction, Raman spectroscopy, and HRTEM, confirmed the formation of an inverse spinel structure with a lattice parameter of (a = 8.41) Å and an average crystallite size of (D= 17.7pm 6.5) nm. Raman peak fitting revealed broadened modes, consistent with phonon confinement effects. SQUID magnetometry confirmed superparamagnetic-like behavior of the nanoparticles at room temperature, characterized by low coercivity and remanence, with a blocking temperature of 210 K and saturation magnetization of (M_{s}=51) emu/g. Complementing the experimental work, we implemented a two-dimensional Ising model through Monte Carlo simulations to analyze the magnetic response within the nanoparticle system.

本文采用共沉淀法合成了超超磁性钴铁氧体(CoFe (_{2}) O (_{4}))磁性纳米颗粒,并对其进行了全面的结构和磁性表征。结构表征技术包括x射线衍射、拉曼光谱和HRTEM,证实了反向尖晶石结构的形成,晶格参数为(a = 8.41) Å,平均晶粒尺寸为(D= 17.7pm 6.5) nm,拉曼峰拟合显示出展宽模式,与声子约束效应一致。SQUID磁强计证实了纳米颗粒在室温下具有超顺磁性,具有低矫顽力和剩余物的特征,阻滞温度为210 K,饱和磁化强度为(M_{s}=51) emu/g。作为实验工作的补充,我们通过蒙特卡罗模拟实现了二维Ising模型来分析纳米颗粒系统内的磁响应。
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Journal of Nanoparticle Research
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