Chemical Physics Impact最新文献_第3页

Bioprospection for antiviral compounds from selected medicinal plants against RNA polymerase of rotavirus A using molecular modelling and density functional theory 利用分子建模和密度泛函理论，从精选药用植物中寻找抗轮状病毒 A 的 RNA 聚合酶的生物抗病毒化合物

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-09-23 DOI: 10.1016/j.chphi.2024.100745

Adedayo Ayodeji Lanrewaju, Abimbola Motunrayo Folami, Saheed Sabiu, Feroz Mahomed Swalaha

Rotavirus A (RVA) infection remains a significant global health challenge, especially in developing countries, causing severe dehydrating diarrhoea in children under five years of age. Despite the availability of four World Health Organization (WHO) pre-qualified vaccines, their availability, particularly in low-income countries, pose significant challenges. Currently, there are no specific anti-rotaviral medications hence, the urgency to develop novel therapeutics against rotavirus infection. Thus, this study explored the potential of secondary metabolites of Spondias mombin, Macaranga barteri and Dicerocaryum eriocarpum as novel inhibitors of the RNA-dependent RNA polymerase (VP1) of rotavirus A using computational techniques. Pharmacokinetics parameters were adopted to screen the top 20 metabolites with high affinity for the target, initially identified through a docking study. Furthermore, the ability of the resulting compounds to modulate the investigated target was assessed using molecular dynamics (MD) simulation, while density functional theory (DFT) calculations were conducted to predict the molecular properties of the top-ranked compounds. Except for ellagic acid hexoside (-33.14 kcal/mol), all the leads had higher binding free energy values relative to sofosbuvir (-36.58 kcal/mol) following a 120 ns MD simulation. Overall, the resulting complexes with the lead compounds demonstrated acceptable stability, reduced flexibility and compactness, with spiraeoside (-51.02 kcal/mol) displaying more favourable thermodynamics metrics, albeit with a lesser binding free energy relative to chrysoeriol 7-glucuronide (-58.36 kcal/mol). The binding free energy and thermodynamic parameters of the top-hit compounds could be attributed to their respective bond interactions and molecular orbital properties except chrysoeriol 7-glucuronide, with a need for additional structural adjustment to enhance its thermodynamic properties. Thus, these findings indicate the potential modulatory ability of the lead compounds against the VP1 protein of RVA, underscoring the importance of further in vitro and in vivo studies to validate the predicted activity, and ongoing efforts are being made to pursue this line of investigation.

A 型轮状病毒 (RVA) 感染仍然是全球健康面临的一个重大挑战，尤其是在发展中国家，它会导致五岁以下儿童严重脱水性腹泻。尽管有四种世界卫生组织（WHO）预认证的疫苗，但它们的可用性，尤其是在低收入国家的可用性，构成了重大挑战。目前，还没有特效的抗轮状病毒药物，因此，开发新型疗法来治疗轮状病毒感染迫在眉睫。因此，本研究利用计算技术探讨了 Spondias mombin、Macaranga barteri 和 Dicerocaryum eriocarpum 的次生代谢物作为轮状病毒 A 的 RNA 依赖性 RNA 聚合酶（VP1）新型抑制剂的潜力。采用药代动力学参数筛选出与目标物亲和力较高的前 20 种代谢物，这些代谢物最初是通过对接研究确定的。此外，还利用分子动力学（MD）模拟评估了所得化合物调节研究靶标的能力，并进行了密度泛函理论（DFT）计算，以预测排名靠前的化合物的分子特性。除了鞣花酸己苷（-33.14 kcal/mol）外，所有先导化合物在 120 ns MD 模拟后的结合自由能值都高于索非布韦（-36.58 kcal/mol）。总体而言，与先导化合物形成的复合物表现出了可接受的稳定性、较低的柔韧性和紧凑性，其中螺旋苷（-51.02 kcal/mol）显示出了更有利的热力学指标，尽管其结合自由能相对于 Chrysoeriol 7-葡萄糖醛酸苷（-58.36 kcal/mol）较低。除 Chrysoeriol 7-葡萄糖醛酸外，其他热门化合物的结合自由能和热力学参数可归因于它们各自的键相互作用和分子轨道特性，需要进行额外的结构调整以提高其热力学特性。因此，这些研究结果表明先导化合物对 RVA 的 VP1 蛋白具有潜在的调节能力，强调了进一步进行体外和体内研究以验证预测活性的重要性。

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引用次数: 0

Physicochemical and catalytic behavior of binary mixtures of n-alkyl imidazolium bromide ionic liquids with poly (ethylene glycol)-400: Application of flory statistical theory 正烷基咪唑溴离子液体与聚（乙二醇）-400 的二元混合物的物理化学和催化行为：弗罗里统计理论的应用

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-09-23 DOI: 10.1016/j.chphi.2024.100747

Anup Kumar , Arun Upmanyu , Monika Dhiman , S.C. Sharma , Krishna Kumar Pandey , K.C. Juglan

In this work, Flory statistical theory is employed to predict the important physicochemical properties namely density, isothermal compressibility, internal pressure, coefficient of volume expansion, energy of vaporization, heat of vaporization, cohesive energy density, solubility parameter and polarity index for three binary mixtures of PEG-400 + [C_nMim][Br], where n=4, 6, and 8 at different temperatures (T= 298.15 K, 308.15 K, and 318.15 K). Furthermore, the applicability of Flory statistical theory to predict certain physicochemical properties has been verified. Excess properties viz., excess enthalpy, excess Gibbs free energy, and excess entropy are also determined for these binary mixtures. The variation of energy of vaporization, heat of vaporization, solubility parameter and excess parameters are used to analyze the catalytic behavior and prevalent molecular interactions of these mixtures.

本研究采用 Flory 统计理论预测了 PEG-400 + [CnMim][Br]（n=4、6 和 8）三种二元混合物在不同温度（T= 298.15 K、308.15 K 和 318.15 K）下的重要理化性质，即密度、等温可压缩性、内压、体积膨胀系数、汽化能、汽化热、内聚能密度、溶解度参数和极性指数。此外，弗洛里统计理论预测某些物理化学性质的适用性也得到了验证。还测定了这些二元混合物的过剩性质，即过剩焓、过剩吉布斯自由能和过剩熵。利用汽化能、汽化热、溶解度参数和过量参数的变化来分析这些混合物的催化行为和普遍的分子相互作用。

引用次数: 0

In silico identification of novel CDK4 inhibitors for retinoblastoma 针对视网膜母细胞瘤的新型 CDK4 抑制剂的硅学鉴定

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-09-20 DOI: 10.1016/j.chphi.2024.100743

Mukesh kumar , Vikas Srivastava , Uma Devi , KhemRaj Nackwal , Mohammad Z. Ahmed , Prakash K. Shukla

Retinoblastoma is a kind of cancer that mostly affects children's eyes, and this study intends to find drugs that can suppress the protein kinase cyclin-dependent kinase 4 (CDK4). CDK4 overexpression leads to the hyper-phosphorylation of RB tumor suppressor protein, which ultimately results in uncontrolled cell division. Aberration of cell cycle regulation, specifically the excessive expression of transcription factors responsible for uncontrolled cell division causes retinoblastoma progression. Hence, we screened 25,000 kinase-targeted small molecules against CDK-4 by Glide in Maestro, the top 11 were chosen based on docking scores, binding modes, chemical variety, and other parameters. We ran molecular dynamics (MD) simulations of top hits found in the docking studies and determined their free binding energy. This helped us to understand their thermodynamic and dynamic properties, as well as confirm the docking results, finally the two most promising ligands (3396 and 960) were obtained. As a result of our research, we have identified promising new compounds for treating retinoblastoma. To validate the possible therapeutic and preventative effects of this ligand, rigorous experimental validation, animal studies as well as clinical trials would be required.

视网膜母细胞瘤是一种多发于儿童眼部的癌症，这项研究旨在寻找能够抑制蛋白激酶周期蛋白依赖性激酶4（CDK4）的药物。CDK4 过表达会导致 RB 抑癌基因过度磷酸化，最终导致细胞分裂失控。细胞周期调控失调，特别是导致细胞分裂失控的转录因子过度表达，会引起视网膜母细胞瘤的进展。因此，我们在 Maestro 中通过 Glide 筛选了 25,000 个针对 CDK-4 的激酶靶向小分子，并根据对接得分、结合模式、化学多样性和其他参数选出了前 11 个。我们对对接研究中发现的前几名进行了分子动力学（MD）模拟，并测定了它们的自由结合能。这有助于我们了解它们的热力学和动力学特性，并确认对接结果，最终获得了两种最有前景的配体（3396 和 960）。通过研究，我们发现了治疗视网膜母细胞瘤的有希望的新化合物。要验证这种配体可能具有的治疗和预防效果，还需要进行严格的实验验证、动物研究和临床试验。

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引用次数: 0

Synthesis and characterization of Ni2+- Zr4+ doped Ba-Ca M-type hexaferrites using sol-gel auto-combustion method 利用溶胶-凝胶自燃烧法合成掺杂 Ni2+- Zr4+ 的 Ba-Ca M 型六价铁氧体并确定其特性

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-09-20 DOI: 10.1016/j.chphi.2024.100742

Mandeep Bhadan , Anshita Pangotra , Parth , Ashwani Kumar Sood , Jahangeer Ahmed , Saad M Alshehri , Norah Alhokbany , Varinder Kaur , Parambir Singh Malhi , Sachin Kumar Godara , Rohit Jasrotia

This work aims to study the effect of Zr-Ni dopant on the structure and traits of M-type barium calcium hexaferrites (BaCaM). For the first time, Ba_0.8Ca_0.2Zr_xNi_xFe_12–2xO₁₉ (0.0 ≤ x ≤ 1.0) samples are synthesized employing the SGACM (sol-gel auto-combustion method). The pure phase formation of BaCaM was established by XRD data Rietveld refinement. An augmentation in both the lattice parameters (‘a’ as well as ‘c’) owing to the higher ionic radii of dopant ions as compared to Fe³⁺ shows that Ni²⁺and Zr⁴⁺ions were successfully swapped with Fe^3⁺. The "c/a" ratio lies between 3.93–3.96 disclosing that the synthesized materials possess an M-type hexagonal ferrite structure. The reduction in crystallite with an increase in doping level might be due to lattice strain generated by the larger size of Ni²⁺ and Zr⁴⁺ dopant ions. The presence of two bands in the wavenumber range of 400 to 880 cm^-1 in FTIR spectra corresponds to the Fe–O stretching in octahedral and tetrahedral locations. The Raman peaks widen without any shifting of the peak with an increment in Ni²⁺-Zr⁴⁺ ions contents revealing that Ni²⁺-Zr⁴⁺ are incorporated into BaCaM without changing its crystal structure. According to the M-H plots M_s value enhance from 24.94 (x = 0.00) to 36.84 emu/g (x = 0.60) and beyond x = 0.60, M_s values drop with an increment in Ni²⁺-Zr⁴⁺substitution level. A broad coercivity range lies between 4858 Oe (x = 0.0) to 653 Oe (x = 1.0), decreasing monotonically with substitution in Ni²⁺-Zr⁴⁺. All the synthesized material exhibits a reduction in dielectric constant value as frequency increases. Ni-Zr-doped BaCaM materials could be a suitable candidate for magnetic recording media and microwave absorber applications.

这项工作旨在研究掺杂 Zr-Ni 对 M 型六价钡钙铁氧体（BaCaM）结构和性状的影响。该研究首次采用 SGACM（溶胶-凝胶自动燃烧法）合成了 Ba0.8Ca0.2ZrxNixFe12-2xO19 (0.0 ≤ x ≤ 1.0) 样品。通过 XRD 数据 Rietveld 精炼确定了 BaCaM 的纯相形成。由于掺杂离子的离子半径比 Fe3+ 大，因此晶格参数（"a "和 "c"）都有所增大，这表明 Ni2+ 和 Zr4+ 离子成功地与 Fe3⁺交换。c/a "比值在 3.93-3.96 之间，表明合成材料具有 M 型六方铁素体结构。随着掺杂水平的提高，结晶度降低，这可能是由于掺杂离子 Ni2+ 和 Zr4+ 的尺寸增大产生了晶格应变。傅立叶变换红外光谱中波长范围为 400 至 880 cm-1 的两条带分别对应于八面体和四面体位置的 Fe-O 伸展。拉曼峰随着 Ni2+-Zr4+ 离子含量的增加而增宽，峰值没有发生任何移动，这表明 Ni2+-Zr4+ 在 BaCaM 中的掺入并没有改变其晶体结构。根据 M-H 图，Ms 值从 24.94（x = 0.00）增加到 36.84 emu/g（x = 0.60），超过 x = 0.60 后，Ms 值随着 Ni2+-Zr4+ 替代水平的增加而下降。矫顽力范围在 4858 Oe（x = 0.0）到 653 Oe（x = 1.0）之间，随着 Ni2+-Zr4+ 取代度的增加而单调下降。所有合成材料的介电常数值都随着频率的增加而降低。掺杂 Ni-Zr 的 BaCaM 材料可能是磁记录介质和微波吸收器应用的合适候选材料。

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引用次数: 0

Solvent-free mechanosynthesis of Schiff bases derived from thiadiazole with potential application in sensing ionic species and NLO applications 由噻二唑衍生的希夫碱的无溶剂机械合成及其在感知离子物种和 NLO 应用中的潜在应用

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-09-19 DOI: 10.1016/j.chphi.2024.100740

C.U. Vite-Morales , M.Á. Amado-Briseño , R.A. Vázquez-García , J.E. Muñoz-Pérez , M.A. Veloz-Rodríguez , E. Rueda-Soriano , A. Espinosa-Roa , O.J. Hernández-Ortiz

In this work, we report the solvent-free mechanosynthesis of three Schiff bases (SBs) derived from 1,3,4-thiadiazole covalently bonded to indole (Th-In), quinoline (Th-Qn) and triphenylamine (Th-TPA) groups. This green chemistry method showed a drastic reduction in reaction time and avoidance of solvents for obtaining SBs, with good reaction yields. The molecular structures of SBs were investigated by computational chemistry calculations, with global reactivity parameters indicative of electron acceptor behavior, estimation of frontier molecular orbitals, and their theoretical band gaps of 3.49 and 3.4 eV for Th-In and Th-Qn, respectively, and the lowest of 299 eV for Th-TPA. To evaluate the possible NLO response, the hyperpolarizabilities (β) were also estimated, which are several orders of magnitude higher than the urea value used as a reference. The absorption and emission spectra were calculated using TD-DFT. These results showed a larger redshift for Th-TPA, with possible charge transfer processes more intense than those obtained for Th-In and Th-Qn. The photophysical properties of the Schiff bases were determined, with band gap values for Th-In, Th-Qn, and Th-TPA of 2.53, 2.66, and 2.39 eV in solution and 2.77, 2.26, and 2.21 eV in film, respectively. When the SBs were evaluated as potential naked-eye colorimetric chemosensors, colorimetric changes were observed in Fe²⁺, Fe³⁺, Pb²⁺, Cu²⁺, and Ag⁺ ions, with Ag+ being the most promising. Z-scan was used to evaluate the nonlinear response of the SBs and showed saturable absorber behavior with self-focusing processes. Cyclic voltammetry was used to determine the electrochemical band gaps, which were 2.70, 2.71, and 1.98 eV for Th-In, Th-Qn, and Th-TPA, respectively. Th-TPA exhibits superior optical and electrical properties among the three SBs investigated. In addition, it exhibits photochromism, which can be used in conjunction with its other properties in NLO and sensor applications.

在这项工作中，我们报告了由 1,3,4-噻二唑与吲哚（Th-In）、喹啉（Th-Qn）和三苯胺（Th-TPA）基团共价键合而成的三种希夫碱（SBs）的无溶剂机械合成。这种绿色化学方法大大缩短了获得 SBs 的反应时间，避免了使用溶剂，而且反应收率高。通过计算化学计算研究了 SBs 的分子结构，获得了表明电子受体行为的全局反应性参数、前沿分子轨道的估计值，以及 Th-In 和 Th-Qn 的理论带隙（分别为 3.49 和 3.4 eV）和 Th-TPA 的最低带隙（299 eV）。为了评估可能的 NLO 响应，还估算了超极化率 (β)，它比用作参考的尿素值高几个数量级。使用 TD-DFT 计算了吸收和发射光谱。这些结果表明 Th-TPA 的红移较大，可能的电荷转移过程比 Th-In 和 Th-Qn 的红移更强烈。测定了希夫碱的光物理特性，Th-In、Th-Qn 和 Th-TPA 在溶液中的带隙值分别为 2.53、2.66 和 2.39 eV，在薄膜中的带隙值分别为 2.77、2.26 和 2.21 eV。在将 SB 作为潜在的裸眼比色化学传感器进行评估时，观察到了 Fe2+、Fe3+、Pb2+、Cu2+ 和 Ag+ 离子的比色变化，其中 Ag+ 最有前景。利用 Z 扫描评估了 SB 的非线性响应，结果显示其具有自聚焦过程的可饱和吸收行为。利用循环伏安法测定了 Th-In、Th-Qn 和 Th-TPA 的电化学带隙，它们分别为 2.70、2.71 和 1.98 eV。在所研究的三种 SB 中，Th-TPA 具有更优越的光学和电学特性。此外，它还具有光致变色性，可与其他特性一起用于 NLO 和传感器应用。

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引用次数: 0

Modulating phononic landscapes: The role of silicon ion bombardment in tailoring Si/Si+Ge and SiO2/SiO2+Ge superlattices for advanced neutron superreflector applications 调制声子景观：硅离子轰击在为先进中子超反射器应用定制 Si/Si+Ge 和 SiO2/SiO2+Ge 超晶格中的作用

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-09-19 DOI: 10.1016/j.chphi.2024.100731

Clyde Varner , Jonathan Lassiter , Satilmis Budak

This study investigates the effects of silicon ion bombardment on the phononic properties of Si/Si+Ge and SiO2/SiO2+Ge superlattices to enhance neutron superreflector technology. Through precise ion implantation and Fourier Transform Infrared Spectroscopy (FTIR), we observed significant alterations in transverse and longitudinal optical phonon modes. The Si/Si+Ge system exhibited notable blueshifts and intensity changes, while SiO2/SiO2+Ge showed increased lattice disorder and peak broadening. These findings highlight ion bombardment's potential to optimize phononic landscapes for improved nuclear reactor safety and efficiency via advanced phonon engineering.

本研究探讨了硅离子轰击对 Si/Si+Ge 和 SiO2/SiO2+Ge 超晶格声子特性的影响，以增强中子超反射器技术。通过精确的离子注入和傅立叶变换红外光谱（FTIR），我们观察到横向和纵向光学声子模式发生了显著变化。Si/Si+Ge系统表现出明显的蓝移和强度变化，而SiO2/SiO2+Ge则表现出晶格无序和峰值展宽的增加。这些发现凸显了离子轰击在优化声子景观方面的潜力，从而通过先进的声子工程提高核反应堆的安全性和效率。

引用次数: 0

Microstructure and functional properties of light weight AlMgxTiSnZn high entropy alloy 轻质 AlMgxTiSnZn 高熵合金的微观结构和功能特性

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-09-18 DOI: 10.1016/j.chphi.2024.100738

Satya Prasad Maddula , Venkata Swamy Naidu Neigapula , Balaji Rao Ravuri

Lightweight high-entropy alloys (LWHEAs) present new opportunities for exploring innovative, low-cost materials with a high strength-to-weight ratio, thanks to their expansive alloy-design space. This study introduces the newly designed AlMg_xTiSnZn HEAs to examine the relationship between microstructure, phase stability, and functional properties (including mechanical, thermal, and electrochemical properties alongside oxidation resistance). These alloys were produced by mechanically mixing them in a high-energy ball mill (HEBM), followed by heating with spark plasma sintering (SPS). Thermodynamic calculations were utilized to ascertain the phase structure. XRD studies revealed a predominant ordered BCC phase with minor peaks indicating a tetragonal structure. The correlation between microhardness (H_v) and fracture strength (σ_f) with Mg content indicates that the HEA sample featuring the highest microhardness concurrently exhibits the highest fracture strength (AlMgTiSnZn). This AlMgTiSnZn HEA sample, noted for its high corrosion resistance and distinct properties (such as favorable over-potential, low corrosion current density (I_corr), and minimal corrosion rate), is particularly promising for high-temperature applications.

轻质高熵合金（LWHEAs）具有广阔的合金设计空间，为探索具有高强度重量比的创新型低成本材料提供了新的机遇。本研究介绍了新设计的 AlMgxTiSnZn HEAs，以研究微观结构、相稳定性和功能特性（包括机械、热和电化学特性以及抗氧化性）之间的关系。这些合金是通过在高能球磨机（HEBM）中机械混合，然后用火花等离子烧结（SPS）加热制成的。热力学计算被用来确定相结构。XRD 研究显示，有序 BCC 相占优势，小峰显示为四方结构。显微硬度（Hv）和断裂强度（σf）与镁含量之间的相关性表明，显微硬度最高的 HEA 样品同时具有最高的断裂强度（AlMgTiSnZn）。这种 AlMgTiSnZn HEA 样品具有高耐腐蚀性和独特的性能（如良好的过电位、低腐蚀电流密度 (Icorr) 和最小腐蚀速率），特别适合高温应用。

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引用次数: 0

Advanced ultrasound vibration potential imaging 先进的超声振动电位成像

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-09-17 DOI: 10.1016/j.chphi.2024.100728

Fria Hossein, Panagiota Angeli

Ultrasound Vibration Potential Imaging (UVPI) involves the detection of an electric signal resulting from ultrasound pulses passing through ionic fluids or colloidal systems. The process encompasses the exposure of ionic fluids, or nanoparticle suspensions to external ultrasound pressure waves, inducing ions and nanoparticles to vibrate and produce an electric potential. This potential is then recorded using an electrode sensor connected to the sample of interest. This article reviews the main concepts of UVPI, including the two main types of the technique, Colloid Vibration Potential (CVP) and Ion Vibration Potential (IVP). It is shown that UVPI can detect physicochemical structures of ions and tissue strata that are indiscernible through traditional ultrasound methods, examining specimens like ionic solutions, particle suspensions, and animal (pork) tissue. . The paper demonstrates the potential of UVPI in applications in engineering for nanoparticle and ionic electrolyte analysis, and in medical diagnostics and research. It can potentially be used for tumour diagnostics by analysing the vibrational responses of tissues to ultrasound waves, allowing for the early detection and characterization of tumours.

超声振动电位成像（UVPI）是指检测超声脉冲通过离子液体或胶体系统时产生的电信号。该过程包括将离子液体或纳米颗粒悬浮液暴露于外部超声压力波，诱导离子和纳米颗粒振动并产生电动势。然后使用与相关样品相连的电极传感器记录电势。本文回顾了 UVPI 的主要概念，包括该技术的两种主要类型：胶体振动电位 (CVP) 和离子振动电位 (IVP)。文章指出，UVPI 可以检测离子和组织层的物理化学结构，而传统的超声波方法则无法辨别这些结构，它可以检测离子溶液、颗粒悬浮液和动物（猪肉）组织等样本。.论文展示了 UVPI 在纳米粒子和离子电解质分析工程以及医学诊断和研究方面的应用潜力。通过分析组织对超声波的振动反应，它有可能用于肿瘤诊断，从而实现肿瘤的早期检测和定性。

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引用次数: 0

Sm3+ activated Ba3LaNa(PO4)3F fluorophosphate phosphor: Synthesis, characterization and their photoluminescence investigation for warm WLEDs Sm3+ 活化的 Ba3LaNa(PO4)3F 磷酸盐荧光粉：用于暖色 WLED 的合成、表征及其光致发光研究

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-09-16 DOI: 10.1016/j.chphi.2024.100741

Rahul V. Tikale , Abhijeet R. Kadam , Ashish Mathur , S.J. Dhoble

In this present research report, the series of Ba₃LaNa(PO₄)₃Fphosphor doped with Sm³⁺ was successfully synthesized by using a high-temperature solid-state reaction method. The phase purity was examined using X-ray diffraction (XRD), which confirmed a pure phase of prepared material after sintering the sample at 700 °C. Fourier transform infrared (FT-IR) spectra showed absorption bands corresponding to the stretching and vibrational modes of PO₄ in phosphate. Scanning electron microscopy (SEM) images displayed the morphology of sample and agglomerated structure of micron-sized particles. Photoluminescence excitation (PLE) and emission spectra of the Ba₃LaNa(PO₄)₃F: Sm³⁺ phosphors were studied. When excited with near-UV light, the phosphor showed three prominent peaks at 567, 604, and 643 nm. The emission spectra for different concentrations of Sm³⁺ ions were also measured to find the optimal dopant concentration. The highest intensity was observed at a 2.0 mol% concentration of Sm³⁺ ions at 604 nmwith concentration quenching occurring beyond this point. The CIE chromaticity coordinates for the different concentration phosphor were located in the orange-red region, indicating its characteristic light emission. So therefore, these results suggested that the synthesized reddish-orange light-emitting Ba₃LaNa(PO₄)₃F: Sm³⁺prepared phosphor is promising for applications in white light-emitting diodes (WLEDs).

本研究报告采用高温固态反应方法，成功合成了掺杂 Sm3+ 的 Ba3LaNa(PO4)3F 磷酸盐系列。利用 X 射线衍射 (XRD) 对相纯度进行了检测，结果表明在 700 °C 下烧结样品后，所制备材料的相为纯相。傅立叶变换红外光谱（FT-IR）显示了与磷酸盐中 PO4 的伸展和振动模式相对应的吸收带。扫描电子显微镜（SEM）图像显示了样品的形态和微米级颗粒的团聚结构。研究了 Ba3LaNa（PO4）3F：Sm3+ 磷酸盐的光致发光激发（PLE）和发射光谱。当用近紫外光激发时，荧光粉在 567、604 和 643 纳米波长处显示出三个显著的峰值。为了找到最佳掺杂浓度，还测量了不同浓度 Sm3+ 离子的发射光谱。浓度为 2.0 mol% 的 Sm3+ 离子在 604 nm 处的发射光谱强度最高，超过该点时会出现浓度淬灭。不同浓度荧光粉的 CIE 色度坐标均位于橙红区域，表明其发光特性。因此，这些结果表明合成的橘红色发光 Ba3LaNa（PO4）3F：Sm3+ 制备的荧光粉有望应用于白光发光二极管（WLED）。

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引用次数: 0

Self-emitting yellow phosphor with enough quantum efficiency and thermal stability for light emitting diodes 具有足够量子效率和热稳定性的自发光黄色荧光粉，适用于发光二极管

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2024-09-16 DOI: 10.1016/j.chphi.2024.100739

A.K. Bedyal , Rajan Singh , H.C. Swart , Vinay Kumar

To get high quality white light from the combination of blue light emitting diode (LED) and yellow emitting YAG phosphor is still an issue. Herein, we report a self-emitting Zn₃(VO₄)₂ yellow phosphor synthesized by combustion method (CM) and co-precipitation method (CPM). Urea was used as a fuel for combustion and sodium hydroxide was used as precipitating agent for co-precipitation route. Under near UV excitation, the phosphors emit in the yellow region with an asymmetric emission band towards the higher wavelength in the range from 400 nm to over 800 nm due to the charge transfer transition of an electron from the oxygen to the tetrahedra VO₄ with T_d symmetry. The luminescence intensity for the CPM synthesized phosphor was much higher than the CM synthesized phosphor. Temperature dependent PL results suggested that the phosphor is thermally stable and retain its 80 % of the initial brightness at 353 K. The quantum efficiency of the CPM synthesized phosphor (∼ 33 %) is also most double the CM synthesized phosphor. The overall results suggest that a UV converted yellow emitting phosphor could be a potential alternative for the combination of blue and green phosphor used in WLED. As a result, the efficiency of the white LED can be enhanced by reducing the probability of the reabsorption.

要从蓝色发光二极管（LED）和黄色发光 YAG 荧光粉的组合中获得高质量的白光，仍然是一个问题。在此，我们报告了一种通过燃烧法（CM）和共沉淀法（CPM）合成的自发光 Zn3(VO4)2 黄色荧光粉。燃烧法以尿素为燃料，共沉淀法以氢氧化钠为沉淀剂。在近紫外光的激发下，荧光粉在黄色区域发光，在 400 纳米到 800 纳米的范围内，由于电子从氧转移到具有 Td 对称性的四面体 VO4 上的电荷转移，荧光粉向高波长方向发出不对称的发射带。CPM 合成荧光粉的发光强度远远高于 CM 合成荧光粉。与温度相关的 PL 结果表明，这种荧光粉具有热稳定性，在 353 K 时仍能保持 80% 的初始亮度。CPM 合成荧光粉的量子效率（33%∼）也是 CM 合成荧光粉的两倍之多。总体结果表明，紫外线转换黄色发光荧光粉可以替代 WLED 中使用的蓝绿荧光粉组合。因此，可以通过降低再吸收的概率来提高白光 LED 的效率。

{"title":"Self-emitting yellow phosphor with enough quantum efficiency and thermal stability for light emitting diodes","authors":"A.K. Bedyal , Rajan Singh , H.C. Swart , Vinay Kumar","doi":"10.1016/j.chphi.2024.100739","DOIUrl":"10.1016/j.chphi.2024.100739","url":null,"abstract":"<div><div>To get high quality white light from the combination of blue light emitting diode (LED) and yellow emitting YAG phosphor is still an issue. Herein, we report a self-emitting Zn<sub>3</sub>(VO<sub>4</sub>)<sub>2</sub> yellow phosphor synthesized by combustion method (CM) and co-precipitation method (CPM). Urea was used as a fuel for combustion and sodium hydroxide was used as precipitating agent for co-precipitation route. Under near UV excitation, the phosphors emit in the yellow region with an asymmetric emission band towards the higher wavelength in the range from 400 nm to over 800 nm due to the charge transfer transition of an electron from the oxygen to the tetrahedra VO<sub>4</sub> with T<sub>d</sub> symmetry. The luminescence intensity for the CPM synthesized phosphor was much higher than the CM synthesized phosphor. Temperature dependent PL results suggested that the phosphor is thermally stable and retain its 80 % of the initial brightness at 353 K. The quantum efficiency of the CPM synthesized phosphor (∼ 33 %) is also most double the CM synthesized phosphor. The overall results suggest that a UV converted yellow emitting phosphor could be a potential alternative for the combination of blue and green phosphor used in WLED. As a result, the efficiency of the white LED can be enhanced by reducing the probability of the reabsorption.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":null,"pages":null},"PeriodicalIF":3.8,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319282","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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