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Role of N-ZnO/GO and Fe2O3-ZnO in photocatalytic activity N-ZnO/GO和Fe2O3-ZnO在光催化活性中的作用
Pub Date : 2021-09-13 DOI: 10.1063/5.0061215
N. Verma, Manju, T. Chundawat, D. Vaya
Present research work reports the synthesis of visible light-active ZnO photocatalyst through modification with N/GO and Fe2O3/GO. Modified ZnO samples are characterized by XRD. Photocatalytic activities of samples are measured in waste water consist of organic pollutants such as Malachite green (MG). N-ZnO/GO samples exhibited better photocatalytic degradation as compare to Fe2O3 doped ZnO. Dye degradation follow first order kinetic and rate constants are also measured.
本研究报道了用N/GO和Fe2O3/GO改性合成具有可见光活性的ZnO光催化剂。用XRD对改性ZnO样品进行了表征。在含有孔雀石绿(MG)等有机污染物的废水中测定了样品的光催化活性。与Fe2O3掺杂ZnO相比,N-ZnO/GO样品具有更好的光催化降解性能。测定了染料降解的一级动力学常数和速率常数。
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引用次数: 2
High-pressure structural phase-transition in BaSe1-xSx compounds BaSe1-xSx化合物的高压结构相变
Pub Date : 2021-09-13 DOI: 10.1063/5.0062748
A. Jain, Poornima Karil, R. Kinge, N. Kaurav
The present paper address the pressure-induced phase transitions from the sixfold-coordinated NaCl structure (B1) to the eightfold-coordinated CsCl structure (B2) in IIA–VI chalcogenide compounds, and their ternary mixed crystals BaSe1-xSx for 0 ≤ x ≤ 1 by applying an effective interionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. Assuming that both the ions are polarizable, the Slater-Kirkwood variational method is employed to estimate the vdW coefficients for parent compounds. The estimated values of the phase transition pressure (Pt) increase with S concentration. The vast volume discontinuity in pressure volume phase diagram identifies the structural phase transition from B1 to B2 structure.
本文采用有效的离子相互作用势,利用Hafemeister和Flygare方法,研究了IIA-VI型硫族化合物及其三元混合晶体BaSe1-xSx在0≤x≤1时从六重配位NaCl结构(B1)到八重配位CsCl结构(B2)的压力诱导相变,该相互作用势包括远距离库仑、范德华相互作用(vdW)和近距离排斥相互作用(邻离子)。假设两个离子都是可极化的,采用Slater-Kirkwood变分方法估计母化合物的vdW系数。相变压力(Pt)的估计值随着S浓度的增加而增大。压力体积相图中巨大的体积不连续标志着结构相由B1结构向B2结构转变。
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引用次数: 1
Interpretation and relation between chemical shift and percentage covalency of Cu(II) complexes with Schiff base ligand 席夫碱配体Cu(II)配合物化学位移与百分数共价关系的解释
Pub Date : 2021-09-13 DOI: 10.1063/5.0064302
S. Mishra, R. Bhatt
The nature of the electronic structure and bonding in transition metal compounds is matter of intrinsic interest. High-energy spectroscopic are well suited to provide information on these points. Among them, X-ray absorption spectroscopy (XAS) has been revealed to be a potential tool for determining the electronic and geometrical structure of complex compounds. In particular, K edge and XANES spectra of transition metal complexes have been the topic of several studies. The position and shape of X-ray absorption discontinuities have been used to deduce structural and chemical bonding information on transition metal complexes. The K-absorption spectra were recorded on the synchrotron radiation, i.e., on beamline BL-8 at RRCAT, Indore . XANES reveal to identify the allowed transitions and also the mixing or splitting of the final state orbital. [1, 2] Using known structural data, informative deductions on structure-bonding relations have been made. copper K-edge XANES spectra have been used since they probe 1s→3d, 1s→4p transitions respectively. Since the spectra can be influenced by the state of the d orbital, which is primarily responsible for the bonding with ligands. For Cu-containing complexes, Cu K-edge XANES has been widely used to derive information on the electronic and geometrical structure.
过渡金属化合物的电子结构和成键的性质是一个具有内在意义的问题。高能光谱学很适合提供这些点的信息。其中,x射线吸收光谱(XAS)已被证明是确定复杂化合物的电子和几何结构的潜在工具。特别是过渡金属配合物的K边和XANES光谱已经成为一些研究的主题。x射线吸收不连续点的位置和形状被用来推断过渡金属配合物的结构和化学键信息。在同步辐射上记录了k吸收光谱,即在印度RRCAT的BL-8光束线上。XANES揭示了允许的跃迁以及最终态轨道的混合或分裂。[1,2]利用已知的结构数据,对结构-键关系进行了信息推导。铜k边XANES光谱分别探测1s→3d和1s→4p跃迁。因为光谱可以受到d轨道状态的影响,d轨道主要负责与配体成键。对于含Cu配合物,Cu K-edge XANES已被广泛用于获取电子和几何结构信息。
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引用次数: 0
Hole correlation and thermodynamic properties of the 2D t-t'-t''-J model 二维t-t'-t " -J模型的空穴相关性及热力学性质
Pub Date : 2021-09-13 DOI: 10.1063/5.0061912
Krishanu Roy, Srijani Ghosh, N. K. Ghosh
The role of next nearest neighbor (NNN) hopping (t') and next to NNN hopping (t'') on hole pairing and thermodynamic properties such as specific heat, entropy have been investigated using two dimensional (2D) hole-doped t-t'-t''-J model based on exact diagonalization (ED) method. Standard Periodic boundary conditions are applied to minimize error due to finite size effect as the calculations are made using small sized cluster geometry. The attraction between holes increases with the inclusion of third neighbor hopping term. The maximum probability of hole pairing is at NNN site. The system goes to more disordered and ordered state with the increase of long range hopping terms at temperature T≤0.35t and T>0.35t, respectively. A single peak nature is observed in specific heat graph.
利用基于精确对角化(ED)方法的二维(2D)空穴掺杂t-t'-t " -J模型,研究了下近邻(NNN)跳变(t')和旁近邻(NNN)跳变(t')对空穴配对和比热、熵等热力学性质的影响。标准周期边界条件的应用,以尽量减少由于有限尺寸效应的误差,因为计算是使用小尺寸集群几何。随着第三邻跳项的加入,空穴间的引力增大。空穴配对的最大概率出现在NNN位点。在温度T≤0.35t和T>0.35t时,随着长距离跳变项的增加,系统分别向无序态和有序态发展。比热图呈现单峰性质。
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引用次数: 0
Thermal kinetics of ber-phenol formaldehyde composite 酚醛复合材料的热动力学
Pub Date : 2021-09-13 DOI: 10.1063/5.0061647
A. Joshi, Shyam Sundar Pareek, R. Mangal, Narendra Bhojak
Natural fibers are used as reinforced in composites materials to save the environment for a long time. In this paper, the main discussion is on the thermal kinetics of Ber-PF composites. Ber with the botanical name ‘ZiziphusNummularia’ is the plant that is found in the arid region of western Rajasthan and other desert areas of the world. Fibers were extracted from this plant and these were used as reinforcement in phenol-formaldehyde resin. The sample of weight ratio of fibers-0.1 was prepared for thermal analysis. DSC experiments were performed on the sample with different heating rates – 10°C/min.15°C/min & 20°C/min. The values of the glass transition temperature, crystallization temperature, and heat of crystallization were calculated by analyzing DSC curves. The glass transition temperature varies between 61°C to 68°C, crystallization temperature varies between 160 ° C-170 ° C. The heats of crystallization vary from 515 mJ to 711mJ. Then the activation energy of the glass transition and crystallization process is calculated using Kissinger Model. The activation energy for glass transition is obtained roughly between 72kJ/mol - 185kJ/mol. The crystallization activation energy varies from 56kJ/mol-90kJ/mol. This study shows that reinforcing fiber with Phenol Formaldehyde enhances the thermal stability of the composite. Composites withBer’sfibers can be used in the manufacturing of automobile parts, toys, and sports instruments.
在复合材料中使用天然纤维作为增强材料,可以长期保护环境。本文主要讨论了Ber-PF复合材料的热动力学。它的植物学名称为“ZiziphusNummularia”,是一种生长在拉贾斯坦邦西部干旱地区和世界其他沙漠地区的植物。从该植物中提取纤维,并将其用作酚醛树脂的增强材料。制备了纤维重量比为-0.1的样品进行热分析。采用不同升温速率(10℃/min)对样品进行DSC实验。15°C/min和20°C/min。通过分析DSC曲线,计算出玻璃化转变温度、结晶温度和结晶热。玻璃化温度在61℃~ 68℃之间,结晶温度在160℃~ 170℃之间,结晶热在515 ~ 711mJ之间。然后用Kissinger模型计算了玻璃化转变和结晶过程的活化能。玻璃化转变的活化能大致在72kJ/mol ~ 185kJ/mol之间。结晶活化能为56kJ/mol ~ 90kj /mol。研究表明,酚醛增强纤维增强了复合材料的热稳定性。含有柏氏纤维的复合材料可用于制造汽车零件、玩具和运动器械。
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引用次数: 0
Application of the Kirkwood Buff theory of solutions to a binary mixture of interest for refrigeration systems and heat pumps 柯克伍德·巴夫解理论在制冷系统和热泵二元混合物中的应用
Pub Date : 2021-09-13 DOI: 10.1063/5.0061142
R. Verma, K. Singh, S. Singh
Kirkwood Buff Integrals (KBI's) play a significant role in understanding and characterizing interactions in liquid systems. In the present context, these integrals have been evaluated for a special group of polymers, called glymes, which have been extensively used in various industries including refrigeration systems and heat pumps. The importance of this method lies in using just the initial parameters of the experimental values of ultrasonic velocity, density and viscosity for evaluating the KBI's from reported thermodynamic data. Studying the behavior of these Integrals leads to a deeper understanding of these systems using which an attempt can be made to predict the right composition for which the system behaves most efficiently.
柯克伍德Buff积分(KBI’s)在理解和表征液体系统中的相互作用方面发挥着重要作用。在目前的情况下,这些积分已经评估了一组特殊的聚合物,称为glymes,已广泛应用于各种行业,包括制冷系统和热泵。该方法的重要之处在于仅使用超声速度、密度和粘度的实验值的初始参数来从已报道的热力学数据中评估KBI。研究这些积分的行为导致对这些系统的更深层次的理解,使用这些系统可以尝试预测系统行为最有效的正确组成。
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引用次数: 0
Saraca indica as reducing agent for synthesis of modified copper oxide nanoparticles at low temperatures using green synthesis method 采用绿色合成法在低温下合成改性氧化铜纳米颗粒
Pub Date : 2021-09-13 DOI: 10.1063/5.0061021
S. Samhitha, B. A. Kumar, G. Raghavendra, P. Bindu
Copper Oxide (CuO) being one of the transition metal oxide has an unfathomable number of applications such as photoconductive functionalities, industrial and medical applications. The current study aims at the synthesis of CuO nanoparticles with the use of Saraca Indica (Ashoka) leaf extract, which acts as a reducing agent. The experimental conditions were optimized for nano-range synthesis of CuO particles. The obtained CuO nanoparticles have been characterized using various analytical techniques such as SEM, FTIR, XRD. Scanning Electron Microscope images revealed that the nanoparticles are in petal like shaped structures, having an average crystallite size of~ 14 nm. The XRD graph confirmed that the obtained CuO nanoparticles have monoclinic structure and has a preferred Morphology Index. The FTIR plot further confirmed the presence of Cu-O bonding with a slight modifications with functional groups. CuO nanoparticles of different properties and dimensions can be prepared with the help of different leaf concentrations and Copper salts. This work provides a simple, environmental friendly, tailor made and a cost effective way of synthesizing CuO nanoparticles using Green method.
氧化铜(CuO)作为过渡金属氧化物之一,在光导功能、工业和医疗等方面有着不可估量的应用。目前的研究旨在利用印度树(Ashoka)叶提取物作为还原剂合成CuO纳米颗粒。优化了纳米范围合成氧化铜颗粒的实验条件。利用扫描电镜(SEM)、红外光谱(FTIR)、x射线衍射(XRD)等分析技术对制备的纳米CuO进行了表征。扫描电镜图像显示,纳米颗粒呈花瓣状结构,平均晶粒尺寸为~ 14 nm。XRD图证实了制备的CuO纳米颗粒具有单斜晶型结构,具有较好的形貌指数。FTIR图进一步证实了Cu-O键的存在,并与官能团进行了轻微的修饰。不同的叶片浓度和铜盐可以制备出不同性质和尺寸的CuO纳米颗粒。这项工作提供了一种简单、环保、定制和成本有效的方法来合成CuO纳米颗粒。
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引用次数: 2
Photoemission study of desorption of monolayer argon from Au(111) surface Au(111)表面单层氩解吸的光发射研究
Pub Date : 2021-09-13 DOI: 10.1063/5.0060980
M. Balal, Shuvam Sarkar, S. Barman, P. Sadhukhan, S. Barman
We present a photoemission study of desorption of a monolayer of argon (Ar) physisorbed on the Au(111) surface by monitoring the Ar 3p core-level spectral intensity and shape as a function of temperature. The variation of the Ar 3p signal indicates a difference of 7 K between the start and finish of the desorption process, the desorption temperature being 46 K. From an analysis of the Ar 3p core-level line shape, we have related this to two types of hybridization of the Ar atoms with different regions of the herringbone reconstructed Au(111) surface. The interaction between the ArA and Au atoms in the discommensurate region is relatively weaker compared to that between the ArB and Au atoms in the fcc and hcp regions of the herringbone reconstructed surface resulting in the desorption of the former at a lower temperature (41 K).
我们提出了一种光发射研究,通过监测ar3p核心级光谱强度和形状作为温度的函数,在Au(111)表面物理吸附的单层氩(Ar)的解吸。ar3p信号的变化表明,在解吸温度为46 K时,解吸过程的开始和结束相差7 K。通过对ar3p核能级线形状的分析,我们将其与两种类型的Ar原子杂化与人字形重建的Au(111)表面的不同区域联系起来。相对于人字重构表面fcc区和hcp区ArB和Au原子之间的相互作用,ArA和Au原子在不匹配区之间的相互作用相对较弱,导致前者在较低温度(41 K)下解吸。
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引用次数: 0
Investigations on photocatalytic activity of Fe and Ni doped ZnO nanoparticles under direct sunlight synthesized by co-precipitation method 共沉淀法合成Fe和Ni掺杂ZnO纳米颗粒在阳光直射下的光催化活性研究
Pub Date : 2021-09-13 DOI: 10.1063/5.0061308
M. Rahulraj, Thazni Hameed, K. S. Ashil, Nolvin Sunny, S. Menon
Visible light photocatalysis has emerged as one of the green methods to utilize sunlight for energy and environmental applications. In the present work, pure, Fe and Ni doped ZnO photocatalysts have been synthesized using co-precipitation method. The structural and morphological properties of pure, Fe and Ni doped nanoparticles were analysed using X-ray diffraction, Diffuse reflectance spectroscopy and photocatalytic activity was investigated by direct sunlight degradation of methylene blue dye and are studied using UV-Visible absorption spectroscopy. The X-ray diffraction studies confirmed the hexagonal wurtzite structure of all the synthesized samples and are highly crystalline. From DRS studies and Tauc plot bandgap were calculated and observed to be reduced while percentage of dopant increases. It is estimated that almost 85% of the methylene blue dye was degraded under the direct sunlight by employing UV-Visible absorption spectroscopy.
可见光光催化已成为利用太阳光进行能源和环境应用的绿色方法之一。本文采用共沉淀法合成了纯、Fe和Ni掺杂的ZnO光催化剂。采用x射线衍射、漫反射光谱、光催化活性和紫外-可见吸收光谱研究了纯掺杂、Fe和Ni纳米粒子的结构和形态特性。x射线衍射研究证实了所有合成样品的六方纤锌矿结构和高结晶性。根据DRS研究和Tauc图计算了带隙,并观察到随着掺杂百分比的增加,带隙减小。利用紫外-可见吸收光谱法估计,近85%的亚甲基蓝染料在阳光直射下被降解。
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引用次数: 0
Magnetic field induced strain in polycrystalline Ni50Mn29Ga21 ferromagnetic shape memory alloy 多晶Ni50Mn29Ga21铁磁形状记忆合金的磁场感应应变
Pub Date : 2021-09-13 DOI: 10.1063/5.0061102
A. Kumar, M. Ramudu
Structural, microstructural and magnetic properties of polycrystalline Ni50Mn29Ga21 alloy are studied. Slight variations in processing parameters were employed to get large grain size and multimode twinning in polycrystalline alloy. The polycrystalline alloy shows significantly low detwinning stress of 19 MPa and high magnetic field induced strain of 0.7%. Presence of large grain size with multimode twinning, 7M modulated crystal structure, large magnetocrystalline anisotropy and high saturation magnetization are key factors for observation of large magnetic field induced strain in polycrystalline alloy.
研究了多晶Ni50Mn29Ga21合金的组织、显微组织和磁性能。通过微小的工艺参数变化,可以得到大晶粒尺寸和多模孪晶合金。该多晶合金具有较低的失孪应力(19 MPa)和较高的磁场诱导应变(0.7%)。具有多模孪晶的大晶粒尺寸、7M调制晶体结构、大磁晶各向异性和高饱和磁化强度是观察多晶合金大磁场诱导应变的关键因素。
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引用次数: 0
期刊
NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020
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