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Charge Transport Properties of a Series of Metal Quinolates Utilising Dispersion-Corrected Density Functional Theory 利用色散校正密度泛函理论研究一系列金属喹啉酸盐的电荷输运性质
IF 0.7 Q3 Physics and Astronomy Pub Date : 2023-04-28 DOI: 10.21315/jps2023.34.1.7
Md. Rakib Hossain, A. Ullah, N. Chawdhury
The electronic and charge transport properties of Metal-Quinolates (Metal = Li, Na, K, Rb and Cs) compounds are theoretically investigated using AustinFrisch-Petersson functional with dispersion (APFD) corrected density functional theory (DFT). The calculated energy gap between highest occupied molecular orbital and lowest unoccupied molecular orbital ranges from 3.40 eV for LiQ to 0.93 eV for CsQ. The ionisation potential, electron affinity and chemical hardness of the compounds are calculated. We found that the electron hopping rate, kelectron of CsQ is around 150 times greater than LiQ. We suggest that CsQ is the most efficient charge injecting or transport material for organic light-emitting diodes (OLEDs). Dimer formation is desirable with all M-Quinolate with different electronic structures and (CsQ)2 dimer shows the lowest dimerisation energy.
利用austin - isch- petersson泛函与色散(APFD)校正密度泛函理论(DFT)从理论上研究了金属-喹啉酸盐(金属= Li, Na, K, Rb和Cs)化合物的电子和电荷输运性质。计算得到LiQ的最高已占分子轨道与最低未占分子轨道之间的能隙为3.40 eV, CsQ为0.93 eV。计算了化合物的电离势、电子亲和和化学硬度。我们发现CsQ的电子跳变速率,k电子是LiQ的150倍左右,我们认为CsQ是有机发光二极管(oled)中最有效的电荷注入或输运材料。所有具有不同电子结构的m -醌酸酯都能形成二聚体,而(CsQ)2二聚体的二聚能最低。
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引用次数: 0
Formaldehyde Cross-Linked Chitosan as Silver-Nanoparticles Stabiliser For Cr(VI) Ion Sensor Application 甲醛交联壳聚糖纳米银稳定剂在Cr(VI)离子传感器中的应用
IF 0.7 Q3 Physics and Astronomy Pub Date : 2023-04-28 DOI: 10.21315/jps2023.34.1.1
I. S. Y. Louise, S. Kristianingrum, A. Fillaeli, Atiya Fiki Rahma Mumtazah, Bian Itsna Ashfa Al Ashfiya, W. Dwandaru
We report for the first time a technique in the detection of chromium(VI) [Cr(VI)] ions using ultraviolet-visible (UV-Vis) spectrophotometer that involves silver nanoparticles (AgNPs) capped with formaldehyde-chitosan as the sensor. Here, chitosan cross-linked with formaldehyde produced an extra stability from the aspect of signal stability of the sensor. This study aimed to synthesise and characterise formaldehydechitosan stabilised AgNPs (formaldehyde-chitosan@AgNPs) and apply them as Cr(VI) ion sensors. The stability and linearity of the signal of the formaldehyde-chitosan@ AgNPs were compared with the signal of AgNPs according to their ability as Cr(VI) ion sensors based on the UV-Vis spectroscopy. The AgNPs were synthesised by the chemical reduction method using 1% sodium citrate (10:1). Furthermore, 3.3% chitosan was added, which had been cross-linked with 2.5% formaldehyde in a ratio of 1:1 (v:v). The characterisation results showed that the synthesised materials have a peak absorption at a wavelength of 416 nm and have functional groups of -OH and -C=O as the characteristics of chitosan and formaldehyde. The formaldehyde-chitosan@AgNPs had square or rectangular structures with a size distribution of less than 1000 nm. The formaldehydechitosan@AgNPs produced a more stable signal and had better linearity than AgNPs at a wavelength of 490 nm. Moreover, formaldehyde-chitosan@AgNPs had a precision value of 0.15% and a linearity level of 0.9914 in the concentration range of 1 ppm–100 ppm, with limit of detection (LOD) and limit of quantisation (LOQ) values of 0.329 ppm and 0.751 ppm, respectively.
本文首次报道了用甲醛壳聚糖包封银纳米颗粒作为传感器的紫外-可见分光光度计检测铬(VI) [Cr(VI)]离子的技术。在这里,壳聚糖与甲醛交联从传感器的信号稳定性方面产生了额外的稳定性。本研究旨在合成和表征甲醛醛酸稳定AgNPs (formaldehyde-chitosan@AgNPs),并将其应用于Cr(VI)离子传感器。根据甲醛壳聚糖@ AgNPs作为Cr(VI)离子传感器的能力,比较了其信号的稳定性和线性度。采用1%柠檬酸钠(10:1)的化学还原法制备AgNPs。再加入3.3%的壳聚糖,壳聚糖与2.5%的甲醛按1:1 (v:v)交联。表征结果表明,合成的材料在416 nm波长处有吸收峰,壳聚糖和甲醛的特征官能团为-OH和-C=O。formaldehyde-chitosan@AgNPs具有方形或矩形结构,尺寸分布小于1000nm。在490 nm波长处,formaldehydechitosan@AgNPs比AgNPs产生更稳定的信号,具有更好的线性度。formaldehyde-chitosan@AgNPs在1 ppm ~ 100 ppm的浓度范围内,精密度为0.15%,线性水平为0.9914,检出限和定量限分别为0.329 ppm和0.751 ppm。
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引用次数: 0
Condition for Zero Doppler Effect in Classical Theory, Special Relativity and New Approach 经典理论、狭义相对论和新方法中零多普勒效应的条件
IF 0.7 Q3 Physics and Astronomy Pub Date : 2023-04-28 DOI: 10.21315/jps2023.34.1.6
Shukri Klinaku
The Doppler effect (DE) has a wide application in many areas of science and technology. Radiofrequency technologies that use this effect are based on the classical DE theory. We know that since 1905, we have the relativistic theory of DE. Recently, a new DE theory based on relative velocity between wavefronts and wave source/observer has been proposed. In this paper, we will examine the condition for the vanishing of DE, that is, no frequency shift irrespective of the relative motion between the wave and the wave source/observer. Examination will be done to the three theories of DE.
多普勒效应在许多科学技术领域有着广泛的应用。利用这种效应的射频技术是基于经典DE理论的。我们知道,自1905年以来,我们已经有了相对论的DE理论。最近,提出了一种新的基于波前与波源/观测者之间相对速度的DE理论。在本文中,我们将研究DE消失的条件,即无论波与波源/观测者之间的相对运动如何,都没有频移。本文将对DE的三种理论进行考察。
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引用次数: 0
Ultrasonic and Thermophysical Properties of Potassium Halides Crystals 卤化钾晶体的超声和热物理性质
Q3 Physics and Astronomy Pub Date : 2023-04-28 DOI: 10.21315/aos2023.34.1.5
Umesh Chandra Srivastava, Shyamendra Pratap Singh
In this communication, author is presenting ultrasonic and thermophysical properties of potassium fluoride (KF) and potassium chloride (KCl) by van der Waals three body force shell model with the help of second and third order elastic constants at 100 K–300 K. The elastic constants have been calculated by using Coulomb and Born– Mayer potential with the help of two parameters-distance of nearest neighbour and hardness parameter. We evaluated ultrasonic properties such as elastic constants, wave velocities, Debye temperature- average velocity, conductivity, and ultrasonic attenuation due to phonon–phonon interaction along in different direction [100], [110], and [111] orientations. The achieved results are hold good and are given very important information of these crystal for further investigation.
本文采用范德华三体力壳模型,借助二、三阶弹性常数,给出了氟化钾(KF)和氯化钾(KCl)在100k - 300k范围内的超声和热物理性质。利用库仑势和玻恩-梅耶势,结合最近邻距离和硬度参数计算了弹性常数。我们评估了超声特性,如弹性常数、波速、德拜温度-平均速度、电导率以及声子-声子相互作用在不同方向上的超声衰减[100]、[110]和[111]。所得结果是良好的,为进一步研究这些晶体提供了重要的信息。
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引用次数: 0
Three Analytical Relations Giving The Speed of Light, The Planck Constant and The Fine-Structure Constant 给出光速、普朗克常数和精细结构常数的三种解析关系
IF 0.7 Q3 Physics and Astronomy Pub Date : 2023-04-28 DOI: 10.21315/jps2023.34.1.2
F. Salmon
The fundamental physical constants are at the root of physics theories, but no theoretical framework provides their experimental values. In addition, they are assumed to be independent of each other. Here, we present two valuable dimensionless numbers based on vacuum properties and fundamental constants. The value of these dimensionless numbers provokes questioning, since they are of order 101. In particular, they mean that it is possible to build a velocity and a parameter homogeneous to the Planck constant of the same order as the speed of light and the Planck constant respectively, only based on five well-known physical parameters. These formulas are very unlikely to be two coincidences and suggest that the parameters involved depend on each other. They also seem to indicate that light is a material wave and quantum mechanics is a deterministic theory. A link between these numbers and the fine-structure constant is also established.
基本物理常数是物理理论的基础,但没有理论框架提供它们的实验值。此外,假定它们彼此独立。在这里,我们提出了两个有价值的基于真空性质和基本常数的无量纲数。这些无量纲数的值引起了质疑,因为它们是101阶的。特别是,它们意味着有可能建立一个与普朗克常数均匀的速度和参数,其量级分别与光速和普朗克常数相同,仅基于五个众所周知的物理参数。这些公式不太可能是两个巧合,并且表明所涉及的参数相互依赖。它们似乎还表明,光是一种物质波,量子力学是一种决定论理论。还建立了这些数字与精细结构常数之间的联系。
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引用次数: 0
Mechanical and Corrosion Protection Characteristics of CNTs/epoxy resin Nanocomposite Coating on Buried API 5L X65 Steel Storage Tank 埋地API 5L X65钢储罐CNTs/环氧树脂纳米复合涂层的力学和防腐性能
IF 0.7 Q3 Physics and Astronomy Pub Date : 2023-04-28 DOI: 10.21315/jps2023.34.1.8
A. S. Buhari, A. Abdulrahman, S. A. Lawal, A. Abdulkareem, R. A. Muriana, J. Tijani, H. K. Ibrahim, Yusuf Olanrewaju Busari
The storage of petroleum products in buried metal tanks to ensure safety is common practice. However, the integrity of these tanks could be compromised by soil corrosion with economic and environmental consequences. This study examines carbon nanotubes mechanical and anti-corrosive capabilities (CNTs) and epoxy resin coating on steel tanks. The presence of corrosive ions, resistivity, and pH values were all tested in the soil sample. CNT was mixed in proportions of 1.5, 2.5, 3.5 and 4.5 weight percent of epoxy resin to create the coatings. The morphology of uncoated steel, epoxy, and CNTs/ epoxy resin-coated steel specimens was studied using high-resolution scanning electron microscopy (HRSEM) equipment with energy dispersive x-ray spectroscopy (EDX). Electrochemical impedance spectroscopy (EIS) was used for corrosion analysis, and the morphological result was established. The average ions content soil samples showed 272 mg/kg chloride, 467.20 mg/kg sulphate and 167.40 Ω-m for the average resistivity value. The sample’s pH was acidic because it fell within 6.11–7.48. The tensile strength, hardness, and tensile modulus of epoxy resin with CNTs increase with CNTs. The addition of 3.5% CNTs has the best effect on the mechanical strength of the composite. The nanocomposite coatings exhibited considerably superior conductors, according to the EIS investigation. Thus, the hybrid of epoxy and CNTs increases the hydrophobicity of the coated surface.
将石油产品储存在地下金属罐中以确保安全是常见的做法。然而,这些储罐的完整性可能因土壤腐蚀而受到损害,从而造成经济和环境后果。本研究考察了碳纳米管在钢罐上的机械和防腐能力(CNTs)和环氧树脂涂层。腐蚀离子的存在、电阻率和pH值都在土壤样品中进行了测试。碳纳米管以1.5%,2.5%,3.5%和4.5%的环氧树脂的重量比例混合来制造涂层。采用高分辨率扫描电镜(HRSEM)和能量色散x射线能谱(EDX)设备研究了未涂层钢、环氧树脂和CNTs/环氧树脂涂层钢试样的形貌。采用电化学阻抗谱(EIS)进行腐蚀分析,建立形貌分析结果。土壤样品的平均离子含量为氯化物272 mg/kg,硫酸盐467.20 mg/kg,平均电阻率为167.40 Ω-m。样品的pH值是酸性的,因为它在6.11-7.48之间。加入CNTs的环氧树脂的抗拉强度、硬度和抗拉模量随CNTs的增加而增加。添加3.5% CNTs对复合材料机械强度的影响最好。根据EIS的调查,纳米复合涂层表现出相当优异的导体性能。因此,环氧树脂和碳纳米管的杂化提高了涂层表面的疏水性。
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引用次数: 0
Photodegradation of Oxytetracycline Using Fluorescent Light Driven ZnO Quantum Dots Synthesised Via Microwave Method 微波法制备荧光驱动ZnO量子点光降解土霉素
IF 0.7 Q3 Physics and Astronomy Pub Date : 2023-04-28 DOI: 10.21315/jps2023.34.1.3
Normawati Jasni, A. Iqbal, N. A. Abu Bakar, W. M. Wan Ahmad Kamil, W. Danial, M. W. Ismail, Kalaivizhi Rajappan
In this study, Li+ ions capped zinc oxide quantum dots (ZnO QDs) was synthesised using the microwave method. The X-ray diffraction (XRD), transmission electron microscopy (TEM), high-transmission electron microscopy (HR-TEM), scanning electron microscopy (SEM), UV–Visible diffuse reflectance spectroscopy (UV-DRS), and photoluminescence (PL) techniques were used to characterise the structural, morphological, optical properties of the ZnO QDs. The XRD analysis reveals that ZnO QDs have a hexagonal wurtzite structure with an average crystallite size of 9.9 nm. The morphology of ZnO QDs was observed to be quasi-spherically shaped with an average particle size of 10 nm. The PL analysis detected the presence of various defects. All these factors enhanced the photodegradation of oxytetracycline (OTC) under fluorescent light irradiation. Within 40 min, 88.3% of OTC was removed, which was higher compared to the bulk ZnO reported in the literature. This technology is aimed at small animal husbandries due to the photocatalyst synthesis method’s simplicity and the photocatalysis process’s requirements.
本文采用微波法制备了Li+离子包覆氧化锌量子点(ZnO QDs)。利用x射线衍射(XRD)、透射电子显微镜(TEM)、高透射电子显微镜(HR-TEM)、扫描电子显微镜(SEM)、紫外-可见漫反射光谱(UV-DRS)和光致发光(PL)技术表征了ZnO量子点的结构、形态和光学性质。XRD分析表明ZnO量子点具有六方纤锌矿结构,平均晶粒尺寸为9.9 nm。ZnO量子点形貌为准球形,平均粒径为10 nm。PL分析检测到各种缺陷的存在。这些因素都促进了土霉素在荧光照射下的光降解。在40分钟内,88.3%的OTC被去除,这比文献中报道的散装ZnO要高。由于光催化剂合成方法简单,且光催化工艺要求高,该技术主要面向小畜牧业。
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引用次数: 0
Electroplated ZnO Thin Film: Influence of Deposition Time on Optical and Structural Properties 电镀ZnO薄膜:沉积时间对光学和结构性能的影响
IF 0.7 Q3 Physics and Astronomy Pub Date : 2023-04-28 DOI: 10.21315/jps2023.34.1.4
N. Siregar, M. Motlan, M. Sirait
Zinc oxide (ZnO) thin film, an important n-type semiconductor for various applications, needs to be prepared by a simple and low-cost method. Herein, ZnO thin films with various deposition times (1.25 min, 2.50 min, 5.00 min and 7.5 min) have been successfully fabricated by the electroplating method. The X-ray diffraction analysis demonstrates that the crystal structure of all samples was hexagonal, with the largest crystal size of 28.17 nm and a deposition time of 2.50 min. The scanning electron microscopy (SEM) analysis shows that the deposition time increased along with the more visible size distribution of the crystallite grains and the smaller, more spherical and uniform, compact coating of the substrate. It is found that increasing the deposition time from 1.25 min to 7.5 min leads to an increment of thickness from 0.84 µm to 4.4 µm. The elemental analysis reveals the presence of zinc (Zn) and oxygen (O) without impurities. The optical analysis reveals that the ZnO transmittance was greater than 95% for all deposition times. The highest bandgap energy value of the ZnO thin film is 3.24 eV at a deposition time of 1.25 min. With great optical and structural properties, our ZnO thin film has a big potential to be used for dye-sensitised solar cells (DSSC).
氧化锌(ZnO)薄膜是一种重要的n型半导体,具有广泛的应用前景,需要采用简单、低成本的方法制备。本文成功制备了不同沉积时间(1.25 min, 2.50 min, 5.00 min和7.5 min)的ZnO薄膜。x射线衍射分析表明,所有样品的晶体结构均为六边形,最大晶粒尺寸为28.17 nm,沉积时间为2.50 min。扫描电镜(SEM)分析表明,沉积时间随晶体晶粒尺寸分布越明显而增加,基底涂层越小、越球形、均匀致密。结果表明,将沉积时间从1.25 min增加到7.5 min,厚度从0.84µm增加到4.4µm。元素分析表明,锌(Zn)和氧(O)的存在,没有杂质。光学分析表明,在所有沉积时间内,ZnO的透过率都大于95%。在1.25 min的沉积时间下,ZnO薄膜的能带值最高为3.24 eV,具有良好的光学性能和结构性能,在染料敏化太阳能电池(DSSC)中具有很大的应用潜力。
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引用次数: 0
Synthesis and Characterisation of Graphene Oxide/Chitosan Composite Membranes from Natural Waste 天然废弃物氧化石墨烯/壳聚糖复合膜的合成与表征
IF 0.7 Q3 Physics and Astronomy Pub Date : 2022-11-30 DOI: 10.21315/jps2022.33.3.5
Andi Muhammad Afdhal Saputra, Nadea Agustina, A. -, Zurnansyah -, Samnur -, E. H. Sujiono
In this paper, we report the synthesis and physical properties of the graphene oxide (GO) /chitosan (CS) composite membrane, which is effectively synthesised using natural waste. The GO/CS composite membrane analysis results were confirmed using XRD, FTIR and SEM. The XRD results of the GO/CS composite membrane showed that the diffraction peak of chitosan appeared at 2θ = 19.3o and the diffraction peak of GO appeared at 2θ = 26.3o, with the GO peak being dominant, which makes the crystallinity of CS decrease. The FTIR spectrum of the GO/CS membrane showed the disappearance of the CS glucopyranose band and the functional group (C=O) of GO at 891 cm–1 and 1,704 cm–1 and the functional group (C=C) of GO decreased at a wavelength of 1,557 cm–1. The SEM results showed the surface morphology of the GO/CS membrane, where the surface of the GO/CS composite membrane became smooth due to the contact between the hydroxyl and NH groups in CS with oxygen-containing groups in GO. The XRD, FTIR and SEM results showed the physical interaction between GO and CS. They are increasing the value of Young’s modulus, elasticity, elongation at break and absorption of metal ions. The GO/CS composite membranes are expected to have potential applications in metal absorption, biochemistry and electrochemistry.
本文报道了氧化石墨烯(GO) /壳聚糖(CS)复合膜的合成及其物理性能。采用XRD、FTIR和SEM对氧化石墨烯/CS复合膜的分析结果进行了验证。GO/CS复合膜的XRD结果表明,壳聚糖的衍射峰出现在2θ = 19.30处,GO的衍射峰出现在2θ = 26.30处,且GO峰占主导地位,使得CS的结晶度降低。GO/CS膜的FTIR光谱显示,在891 cm-1和1704 cm-1波长处,GO的CS葡萄糖醛酸基团和官能团(C=O)消失,在1557 cm-1波长处,GO的官能团(C=C)减少。SEM结果显示了GO/CS膜的表面形貌,其中由于CS中的羟基和NH基团与GO中的含氧基团接触,GO/CS复合膜表面变得光滑。XRD、FTIR和SEM分析结果表明,氧化石墨烯与CS之间存在物理相互作用。它们增加了杨氏模量、弹性、断裂伸长率和金属离子的吸收。氧化石墨烯/CS复合膜在金属吸附、生物化学和电化学等方面具有潜在的应用前景。
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引用次数: 0
Calculating Microfield Angular Velocity Distribution in Plasma through Using Molecular Dynamics Simulation 用分子动力学模拟计算等离子体微场角速度分布
IF 0.7 Q3 Physics and Astronomy Pub Date : 2022-11-30 DOI: 10.21315/jps2022.33.3.6
Abdallah Bekkouche, F. Khelfaoui
Considering the importance of statistics related to microfields in the spectral line shapes in plasma, many researchers were interested in calculating statistical distributions related to microfields with different models and approximations. Analytical approaches and numerical simulation methods can be used to study the variations of the magnitude or the directions of the microfield. The aim of this work is the calculation of distributions of microfield angles and distributions of microfield angular velocities on ions in plasmas. The article briefly presents an overview of previous work and the molecular dynamics simulation (MDS) technique used in this work. We consider interaction between all ions of the plasma according to Debye potential, and we follow evolution of the positions and velocities of particles according to Verlet algorithm. The results present effects of temperature and ion densities on calculated distributions. We compare our results with those of an analytical model based on Holtsmark model at the temperature 105 K, the ionic density 2.1015 cm–3 and for Z = +2 and Z = +5. Another comparison is done with independent particles model (IPM) for ionic coupling parameter equal to 0.17. Our values of the most probable angular velocity are less than those of the analytical calculation; differences may be caused mainly by the choice of the interaction potential and interaction between all ions in the plasma.
考虑到微场统计在等离子体光谱线形状中的重要性,许多研究人员对用不同的模型和近似计算微场统计分布感兴趣。分析方法和数值模拟方法可用于研究微场大小或方向的变化。本工作的目的是计算等离子体中离子的微场角分布和微场角速度分布。本文简要介绍了以往的工作概况和在这项工作中使用的分子动力学模拟(MDS)技术。我们根据Debye势考虑等离子体中所有离子之间的相互作用,并根据Verlet算法跟踪粒子位置和速度的演变。结果表明温度和离子密度对计算分布的影响。在温度为105 K、离子密度为2.1015 cm-3、Z = +2和Z = +5时,我们将所得结果与基于Holtsmark模型的解析模型进行了比较。并与离子耦合参数为0.17的独立粒子模型(IPM)进行了比较。我们的最可能角速度值小于解析计算的值;这些差异可能主要是由等离子体中相互作用势和各离子之间相互作用的选择引起的。
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引用次数: 0
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