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First Principles' Calculations of CO Adsorption on Bimetallic Nickel-Iron Clusters 双金属镍铁簇CO吸附的第一性原理计算
IF 0.7 Q4 Physics and Astronomy Pub Date : 2023-03-31 DOI: 10.47011/16.1.12
Abstract: Density functional theory (DFT) calculations using the Generalized Gradient Approximation (GGA) functional are performed to investigate the structural, energetic and magnetic properties of bimetallic alloyed 〖〖Ni〗_n Fe〗_(N-n) isomers (N = 2-6 and N = 43, n = 0 to N). The negative mixing energies indicate the stability of these clusters as compared to Ni and Fe bare clusters. All clusters exhibit high spin ground states, with a significant decrease in the magnetization per atom for Fe19Ni24 cluster with the iron core. The adsorption energies of CO on the most stable isomers of alloyed clusters are lower than those on Fe clusters with the same structure. This behavior indicates a decrease of CO poisoning and an increase of methanol oxidation reaction (MOR) activity upon alloying.Keywords: Ni-Fe bimetallic clusters, DFT, CO adsorption, Methanol oxidation reaction, Catalytic activity.
文摘:利用广义梯度近似(GGA)泛函进行了密度泛函理论(DFT)计算,研究了双金属合金〖〖Ni〗_n Fe〗_(n-n)异构体(n=2-6和n=43,n=0至n)的结构、能量和磁性能。与Ni和Fe裸团簇相比,负混合能表明这些团簇的稳定性。所有团簇都表现出高自旋基态,带有铁芯的Fe19Ni24团簇的每原子磁化强度显著降低。CO在合金团簇最稳定异构体上的吸附能低于在相同结构的Fe团簇上的吸附能量。这种行为表明合金化后CO中毒的减少和甲醇氧化反应(MOR)活性的增加。关键词:镍-铁双金属簇合物;DFT;CO吸附;甲醇氧化反应;催化活性。
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引用次数: 0
An Investigation of the Impacts of Available Real Single-photon Sources on Quantum Communication Secure Length 可用实单光子源对量子通信安全长度影响的研究
IF 0.7 Q4 Physics and Astronomy Pub Date : 2023-03-31 DOI: 10.47011/16.1.2
Abstract: One of the most significant applications of single-photon sources is secure quantum communication. In this research, the security of the most famous protocol of quantum key distribution (BB84) has been studied by considering the characteristics of a single-photon source. This paper derives the impact of propagation on photon statistics. The result reveals that the propagation leads to a change in its value, especially in long distances. Besides, the parameter deviation from an ideal source causes a decrease in the confident length. We achieved a difference of up to 1800 km for the safe distance by studying the relation for minimum transmission coefficient in available single-photon sources.Keywords: Quantum communication, Quantum key distribution, Security, Single-photon source.
摘要:单光子源最重要的应用之一是安全量子通信。在本研究中,通过考虑单光子源的特性,研究了最著名的量子密钥分发协议(BB84)的安全性。本文推导了传播对光子统计的影响。结果表明,传播会导致其值发生变化,尤其是在长距离传播时。此外,与理想源的参数偏差会导致置信长度的减小。通过研究可用单光子源中最小透射系数的关系,我们获得了高达1800km的安全距离差。关键词:量子通信,量子密钥分发,安全,单光子源。
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引用次数: 0
Some Algebraic and Topological Structures of Laplace Transformable Functions 拉普拉斯变换函数的一些代数和拓扑结构
IF 0.7 Q4 Physics and Astronomy Pub Date : 2023-03-31 DOI: 10.47011/16.1.8
Abstract: In this work, the set of all functions that are Laplace transformable with regard to their structures both algebraic and topological, is taken into account. Certain topological properties of the set of Laplace transformable functions with the help of a metric are described. Also, we determine the proofs of the statements that the set of all Laplace transformable functions is a commutative semi-group with respect to the convolution operation as well as an Abelian group with respect to the operation of addition. Metric for two functions belonging to the set of all Laplace transformable functions is defined and the proof that the Laplace transformable functions' space is complete with our metric is given. The separability theorem and that the Laplace transformable functions' space is disconnected are also discussed.Keywords: Abelian group, Commutative semi-group, Disconnected space, Laplace transform, Separability theorem.
摘要:在这项工作中,考虑了所有函数的集合,这些函数在代数和拓扑结构上都是拉普拉斯变换的。借助度量描述了拉普拉斯可变换函数集的某些拓扑性质。此外,我们还确定了所有拉普拉斯可变换函数的集合是关于卷积运算的交换半群以及关于加法运算的阿贝尔群的陈述的证明。定义了属于所有拉普拉斯可变换函数集的两个函数的度量,并用我们的度量证明了拉普拉斯可变换功能的空间是完备的。还讨论了可分离性定理和拉普拉斯变换函数空间是不连通的。关键词:阿贝尔群,交换半群,不连通空间,拉普拉斯变换,可分性定理。
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引用次数: 0
Comparison of Models to Evaluate Daily Available Energy with Photovoltaic Array at Sirinka, Ethiopia 埃塞俄比亚Sirinka光伏阵列日可用能源评估模型比较
IF 0.7 Q4 Physics and Astronomy Pub Date : 2023-03-31 DOI: 10.47011/16.1.6
Abstract: Background: Energy utilization in Ethiopia is mainly based on traditional biomass, which causes indoor air pollution, especially for women and children (causing acute lower respiratory infection) living in rural areas. Objective: This research was conducted to assess the performance of six empirical models for estimation of daily global solar radiation (DGSR) at Sirinka sites to evaluate daily available energy with photovoltaic (PV) array and energy available to the load (energy demand) and battery (energy-storage device). Materials and Methods: In this study, sunshine hours, minimum and maximum temperatures were obtained from Kombolcha Meteorological Agency. Ms-Excel 2010 was employed as a descriptive statistics tool and MATLAB 2013a was used as software to plot the analyzed data. Results: According to the statistical performance evaluation metrics, such as normalized mean bias error (NMBE) and normalized root mean square error (NRMSE), Angstrom Prescott model (AP), Louche model (LO) and Hargreaves model (H) performed best in order. The smallest daily mean power delivered to PV and the daily mean energy available to the load (energy demand) and battery (energy-storage device) were 288.11 W/m2 and 248.92 W/m2 sequenced and the largest mean power delivered to the PV and the mean energy available to the load and battery were 851.57 W/m2 and 735.76 W/m2 in order on April-10 for the study period of 2014–2018. Conclusion The result of this work showed high solar energy potential and therefore, rural electrification using PV system is possible in the study area and can reduce health problems due to indoor pollution in the future.Keywords: Daily global solar radiation, Empirical Model, environmentally friendly, Renewable Energy, Solar Power, Sunshine, Temperature, Photovoltaic.
摘要:背景:埃塞俄比亚的能源利用主要基于传统的生物质,这导致室内空气污染,特别是对生活在农村地区的妇女和儿童(引起急性下呼吸道感染)。目的:通过对Sirinka站点日总太阳辐射(DGSR)估算的六个经验模型的性能进行评估,以评估光伏(PV)阵列的日可用能量以及负载(能源需求)和电池(储能设备)的可用能量。材料与方法:本研究日照时数、最低气温和最高气温资料均来自孔波尔查气象台。采用Ms-Excel 2010作为描述性统计工具,MATLAB 2013a作为软件绘制分析数据。结果:根据归一化平均偏差(NMBE)和归一化均方根误差(NRMSE)等统计性能评价指标,Angstrom Prescott模型(AP)、Louche模型(LO)和Hargreaves模型(H)表现最佳。2014-2018年研究期间,4月10日至4月10日,光伏发电的日平均输出功率最小,负载(能源需求)和蓄电池(储能装置)的日平均可用能量为288.11 W/m2和248.92 W/m2,光伏发电的日平均输出功率最大,负载和蓄电池的日平均可用能量为851.57 W/m2和735.76 W/m2。结论研究区太阳能利用潜力大,利用光伏系统实现农村电气化是可行的,可减少未来室内污染引起的健康问题。关键词:日全球太阳辐射,经验模型,环境友好,可再生能源,太阳能发电,日照,温度,光伏
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引用次数: 0
Vacuum and Solvent Dynamics of a Cyanobiphenyl Molecule: Mesophase Estimation from Thermodynamic View 氰联苯分子的真空和溶剂动力学:从热力学角度估计中间相
IF 0.7 Q4 Physics and Astronomy Pub Date : 2022-12-31 DOI: 10.47011/15.5.8
Abstract: Thermodynamic view has been presented to analyze the vacuum, solvent dynamics and mesophase behaviour of a cyanobiphenyl compound named p-n-butyl cyanobiphenyl (4CB). The different modes of interaction energy values under vacuum in a dielectric medium (benzene) during translation and rotation have been calculated. The corresponding Helmholtz free energy and entropy have been analyzed at room temperature (300K) and transition temperature (389.5K) and the stability of the molecule at definite translation, rotation and temperature has been concluded. The change of thermodynamic characteristics and compound stability at nematic-isotropic temperature has been observed. The observed results have been analyzed to obtain an insight into the process of mesophase formation. This study may guide in establishing the other molecular models with transition temperature nearer to room temperature.Keywords: Liquid crystal, 4CB, Mesophase, Free energy, Entropy.
文摘:从热力学角度分析了一种氰基联苯化合物对正丁基氰基联苯(4CB)的真空度、溶剂动力学和中间相行为。计算了介电介质(苯)在真空下平移和旋转过程中相互作用能量值的不同模式。在室温(300K)和转变温度(389.5K)下分析了相应的亥姆霍兹自由能和熵,得出了分子在一定平移、旋转和温度下的稳定性。观察了向列各向同性温度下热力学特性和化合物稳定性的变化。对观察到的结果进行了分析,以深入了解中间相的形成过程。这项研究对建立过渡温度接近室温的其他分子模型具有指导意义。关键词:液晶,4CB,中间相,自由能,熵。
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引用次数: 0
Study of the High Rotational Bands of Moderately Heavy Nuclei 中等重核高旋转带的研究
IF 0.7 Q4 Physics and Astronomy Pub Date : 2022-12-31 DOI: 10.47011/15.5.5
Abstract: This paper provides a study of the rotational properties of heavy and medium nuclei, particularly the paired nuclei existing in the rare-earth, including Gd, Er, …, first to have a good representation of the intrinsic prolate fundamentals of the considered nuclei. The most important residual nuclear interaction is the pairing force which makes it possible to couple the nucleons in pairs. To take it into account, we introduce the Bardeen-Cooper-Shrie formalism (BCS), developed to describe the phenomenon of superconductivity. The test wave function is then more elaborate than that of Hartree-Fock and corresponds to a state no longer of independent particles, but of independent quasi-particles. A quasi-particle state (qp) is a linear combination of particles and holes. The Routhian Hartree-Fock model through the analysis of the experimental spectra of rotation of the deformed nucleus was usewd. Knowing that this was originally expanded by Bohr-Mottelson by applying I(I+1) expansion, we modified an existing fixed code (HF) with axial symmetry, which extended in a way that allows us to add constraints on the angular momentum and kelvin rotation to the Hamiltonian known as Cr.HF (cranking version of this formalism), initially studied by P. Quentin. This modification led to good results, especially the spectra of rotation and the angular velocities as a function of the angular momentum. Besides, it led to a decrease in the moment of inertia after it was large in some models, such as in the Hartree-Fock-Bogoliubov (HFB) model. The rotational properties and the moments of inertia of the super-deformed bands of some deformed nuclei have been studied as well as in the mass regions A=190; A=160. The results were compared with experimental results which gave good agreement. This work will offer an interesting perspective necessary for certain improvements or extensions of the Cr.HF.Keywords: Microscopic mean field, Collective nuclear rotation, Angular momentum Routhian Hartree-Fock (RHF) model, Inertia moments, Angular velocity.
摘要:本文研究了重核和中核的旋转性质,特别是稀土中存在的对核,包括Gd, Er,…,首先很好地表示了所考虑的核的本征扩展基本原理。最重要的剩余核相互作用是配对力,它使核子成对耦合成为可能。为了考虑到这一点,我们引入了用来描述超导现象的Bardeen-Cooper-Shrie形式主义(BCS)。然后,测试波函数比Hartree-Fock的波函数更精细,并且对应的状态不再是独立粒子,而是独立的准粒子。准粒子态(qp)是粒子和空穴的线性组合。通过对变形核旋转实验谱的分析,采用了Routhian Hartree-Fock模型。知道这最初是由玻尔-莫特尔森通过应用I(I+1)展开展开的,我们修改了一个现有的轴对称固定码(HF),它以一种允许我们在角动量和开尔文旋转上添加约束的方式扩展到被称为Cr.HF(这种形式主义的曲柄版本)的哈密顿量,最初由P. Quentin研究。这种修正得到了很好的结果,特别是旋转谱和角速度作为角动量的函数。此外,在某些模型(如Hartree-Fock-Bogoliubov (HFB)模型)中,它在较大后会导致转动惯量减小。本文研究了一些形变核的超形变带的转动性质和转动惯量,以及在质量区A=190;一个= 160。结果与实验结果吻合较好。这项工作将为某些改进或扩展r. hf提供必要的有趣视角。关键词:微观平均场,集体核旋转,角动量Routhian harree - fock (RHF)模型,惯性矩,角速度。
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引用次数: 0
Field Electron Emission Characteristics of Tungsten–Polyethylene Composite Material As a Source of Electron Emission 作为电子发射源的钨-聚乙烯复合材料的场电子发射特性
IF 0.7 Q4 Physics and Astronomy Pub Date : 2022-12-31 DOI: 10.47011/15.5.11
Abstract: This work provides an experimental study on the effects of polyethylene coating on the field electron emission characteristics of clean (uncoated) tungsten tips. Several tungsten tips, with different apex radii, have been prepared, coated with different thicknesses of polyethylene layers and then examined using a standard field electron emission microscope. Various field electron emission characteristics have been measured under high-vacuum conditions. These include current-voltage characteristics, Fowler-Nordheim plots, scanning electron micrographs and spatial current distributions (electron-emission images). Based on this work, it is proved that coating tungsten tips with polyethylene layers has caused dramatic improvements on the tip emission properties. In particular, coating the tips improves the current-voltage characteristics, which is reflected in lowering the extraction voltage, getting more stable emission currents, expressing the current-voltage characteristics using Fowler-Nordheim plots and finally, the spatial distributions of the emitted electrons for the coated tips are more stable and uniform.Keywords: Field electron emitter, Polyethylene dielectric layer, Composite emitter, Field electron microscope, Scanning electron microscope.
摘要:本工作对聚乙烯涂层对清洁(未涂层)钨尖端场电子发射特性的影响进行了实验研究。已经制备了几种具有不同顶点半径的钨尖端,用不同厚度的聚乙烯层涂覆,然后使用标准场电子发射显微镜进行检查。已经在高真空条件下测量了各种场电子发射特性。其中包括电流-电压特性、Fowler-Nordheim图、扫描电子显微照片和空间电流分布(电子发射图像)。基于这项工作,证明了在钨尖端涂覆聚乙烯层可以显著改善尖端发射性能。特别地,涂覆尖端改善了电流-电压特性,这反映在降低提取电压、获得更稳定的发射电流、使用Fowler-Nordheim图表达电流-电压特征上,并且最后,涂覆尖端的发射电子的空间分布更稳定和均匀。关键词:场电子发射极,聚乙烯介电层,复合发射极,场电子显微镜,扫描电子显微镜。
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引用次数: 0
The Status of Green Synthesis of Silver Nanoparticles Using Plant Extracts during Last Fifteen Years 近15年来植物提取物绿色合成纳米银的研究进展
IF 0.7 Q4 Physics and Astronomy Pub Date : 2022-12-31 DOI: 10.47011/15.5.1
Abstract: Nanoparticles (NPs) are tiny particles with their dimensions ranging between1and100 nm. These are gaining cumulative attention owing to their vast use in different fields of applications. There are three main methods for synthesizing NPs; namely, physical, chemical and biological methods. Physical methods consume a lot of energy and time, require expensive vacuum systems and high temperatures and on top of all, they are not environmentally friendly. Chemical methods, in general, are expensive, increase the particle toxicity and perhaps harm human health and the environment. In addition, hazardous chemicals gather on the top of NPs and confine their applications. Therefore, green method is an alternative replacement to the traditional chemical and physical methods for synthesizing NPs. The existing phytochemicals, for instance in plant extracts, own a remarkably high ability for reducing metal ions within a short time comparing with other microorganisms, which require a longer incubation period. This study is concentrating on green synthesis of silver (Ag) NPs, owing to the significance of Ag NPs whose optical properties depend on their size and shape. In addition, Ag NPs possess numerous applications, especially in solar cells, water treatment and medicine. This review aims to highlight the remarkable growth of green synthesis of Ag NPs, in terms of publications, citations, active and productive researchers, targeting journals and the eminent countries in this regard. This review, also, is highlights the most utilized plants for producing Ag NPs in fourteen years; i.e., 2007-2021.This review, also, evaluating the most acceptable proposed mechanism for biosynthesizing Ag NPs using plant extracts. We believe that this review article will facilitate and brighten the road in front of researchers who want to initiate their study with the biosynthesis of Ag NPs from plant extracts.Keywords: Silver nanoparticles, Green synthesis, Plant extracts, Stabilizing agents, Reducing agents.
摘要:纳米颗粒是一种粒径在1 ~ 100 nm之间的微小颗粒。由于它们在不同应用领域的广泛使用,它们正在获得累积的关注。合成NPs的方法主要有三种:即物理、化学和生物方法。物理方法消耗大量的能量和时间,需要昂贵的真空系统和高温,最重要的是,它们不环保。一般来说,化学方法费用昂贵,增加了颗粒的毒性,可能危害人类健康和环境。此外,有害化学物质聚集在NPs的顶部,限制了它们的应用。因此,绿色方法是替代传统化学和物理方法合成NPs的替代方法。现有的植物化学物质,如植物提取物,与其他需要较长孵育期的微生物相比,具有在短时间内还原金属离子的高能力。由于银NPs的光学性质取决于其大小和形状,因此本研究的重点是银NPs的绿色合成。此外,银纳米粒子具有广泛的应用,特别是在太阳能电池、水处理和医学方面。这篇综述旨在强调绿色合成银纳米粒子的显著增长,在出版物,引用,活跃和富有成效的研究人员,针对期刊和在这方面的著名国家。综述了近14年来国内外利用最多的银NPs生产植物;例如,2007 - 2021。本文还对利用植物提取物生物合成银NPs的最可接受的机制进行了评价。我们相信这篇综述文章将为那些想要开始从植物提取物中生物合成Ag NPs研究的研究人员提供便利和照亮道路。关键词:纳米银,绿色合成,植物提取物,稳定剂,还原剂
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引用次数: 0
Physico-chemical Properties, Heavy-metal Contents and Radioactivity Levels in Soils around a Cement-production Facility in Ogun State, Nigeria 尼日利亚奥贡州水泥生产设施周围土壤的理化性质、重金属含量和放射性水平
IF 0.7 Q4 Physics and Astronomy Pub Date : 2022-12-31 DOI: 10.47011/15.5.9
Abstract: The physico-chemical properties, heavy metal content and the primordial radionuclide activities in soil samples from four locations around a cement production facility were studied. The physico- chemical properties of the soil samples were determined after aqua regia (HNO3:HCl) digestion and analysis with atomic absorption spectrophotometer (AAS) Perkin Elmer Analyst 200, while the activity concentration of the radionuclides was determined by a non-destructive analysis using a computerized gamma-ray spectrometry system with high-purity germanium (HPGe). The pH and electrical conductivity in the soil were in the range of 6.57 to 7.39 and 25.5 to 462 µs cm-1, respectively. The cation-exchange capacity (meq/100 g) for Na+, K+, Ca2+ and Mg2+ were within the ranges 0.142 to 0.622, 0.145 to 1.725, 2.112 to 4.279 and 0.092 to 0.271, respectively. Lead and cadmium were each detected in only one sample. The average activity for Uranium -238, Thorium - 232 and Potassium - 40 in soil was between 3.177 ± 0.330 Bq kg-1 - 7.934±1.190 Bq kg-1, 4.201±0.429 Bq kg-1 – 10.702 ± 1.504 Bq kg-1 and 97.733 ± 2.268 Bq kg-1 – 144.926 ± 21.738 Bq kg-1, respectively. The physico-chemical properties obtained were within the range of values observed by an earlier study conducted in the area; the concentrations of the heavy metals in the soils as well as the radiological hazard indices due to the presence of naturally -occuring radionuclide materials (NORMs) in the soils were very low and are not expected to constitute any environmental hazard.Keywords: Physico-chemical properties, Radioactivity, Cement, Ewekoro, Effective dose.
摘要对某水泥生产设施周边4个地点土壤样品的理化性质、重金属含量和原始放射性核素活性进行了研究。土壤样品的理化性质采用王水(HNO3:HCl)消解和原子吸收分光光度计(AAS) Perkin Elmer Analyst 200进行分析,放射性核素的活度浓度采用高纯度锗(HPGe)计算机γ射线能谱系统进行无损分析。土壤pH值为6.57 ~ 7.39,电导率为25.5 ~ 462µs cm-1。Na+、K+、Ca2+和Mg2+的阳离子交换容量(meq/100 g)分别在0.142 ~ 0.622、0.145 ~ 1.725、2.112 ~ 4.279和0.092 ~ 0.271之间。铅和镉只在一个样本中检测到。土壤中铀-238、钍- 232和钾- 40的平均活度分别为3.177±0.330 Bq kg-1 - 7.934±1.190 Bq kg-1、4.201±0.429 Bq kg-1 - 10.702±1.504 Bq kg-1和97.733±2.268 Bq kg-1 - 144.926±21.738 Bq kg-1。获得的物理化学性质在该地区早期研究中观察到的数值范围内;土壤中重金属的浓度以及由于土壤中自然存在的放射性核素物质(规范)的存在而导致的辐射危害指数都很低,预计不会构成任何环境危害。关键词:理化性质,放射性,水泥,Ewekoro,有效剂量
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引用次数: 0
Expectation Values and Energy Spectra of the Varshni Potential in Arbitrary Dimensions 任意维Varshni势的期望值和能谱
IF 0.7 Q4 Physics and Astronomy Pub Date : 2022-12-31 DOI: 10.47011/15.5.7
Abstract: The Klein-Gordon equation with Varshni potential was solved through the Nikiforov-Uvarov method. The Greene and Aldrich approximation schemes were employed to overcome the centrifugal barrier. The energy eigenvalues were obtained in relativistic and non-relativistic regimes, as well as the corresponding normalized wave functions. Energy spectra and expectation values of the square of inverse of position kinetic energy and the square of the momentum for five selected diatomic molecules: H2, HCl, TiH, I2 and CO, using their separate spectroscopic parameters were computed through Hellmann-Feynman Theorem. Bound-state energy eigenvalues were also computed for Varshni potential and the numerical results agree with the already existing literature.Keywords: Expectation values, Varshni potential, Nikiforov-Uvarov method, Klein-Gordon equation.
摘要采用Nikiforov-Uvarov方法求解了具有Varshni势的Klein-Gordon方程。格林和奥尔德里奇近似格式被用来克服离心障碍。得到了相对论和非相对论状态下的能量特征值,以及相应的归一化波函数。选取H2、HCl、TiH、I2和CO 5种双原子分子,利用它们各自的光谱参数,通过Hellmann-Feynman定理计算了它们的能谱和位置逆动能平方和动量平方的期望值。计算了Varshni势的束缚态能特征值,数值结果与已有文献一致。关键词:期望值,Varshni势,Nikiforov-Uvarov方法,Klein-Gordon方程
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引用次数: 0
期刊
Jordan Journal of Physics
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