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Study of electronic structure, electrical characteristics and transport properties of heteroatoms (N, O & S) based Anthracene molecular Nanowires-A DFT Study 杂原子(N, O和S)基蒽分子纳米线的电子结构、电学特性和输运性质研究——DFT研究
Pub Date : 2022-01-01 DOI: 10.37398/jsr.2022.660331
Jayalakshmi Palaniappan, J. Balakrishnan, Selvaraju Karuppannan, D. S. Arputharaj, C. P. Violet Mary
For designing the electronic devices using molecular wires, it is important to understand the electronic properties at the molecular level. In this paper, the simulation methodology for analyzing the electrical conductivity of anthracene conjugated molecule sandwich between Au atoms via linker Sulfur atom, is proposed. This theoretical analysis is carried out for different applied electric field ranges from 0 to 0.26 VÅ-1 to metal electrode Au atom using density functional theory (DFT). The effect of external applied electric field towards the structural variation of metal attached anthracene molecule [WH] is well explored and compared the results with that of hetero atoms [N, S, and O] substituted heterocyclic systems [HAA, HTA and HOA]. Further, the ability of electron flow through these systems were explored from the analysis frontier molecular orbitals and density of states (DOS). The bonding nature of the studied molecules were well described from the QTAIM analysis and finally the reactive sites for electrophilic and nucleophilic attack was identified from the simulation of molecular electrostatic potential surface. Non-covalent interaction (NCI-RDG) analysis is addressed to characterize the interactions in heteroatom substituted anthracene based molecular nanowires. In our overall study, the outcomes are exposing that the significates feature and importance of electrical conductivity nature and transport characteristic of hetero-atoms (N, S, O) substituted anthracene based molecular nanowires.
在分子线电子器件的设计中,了解分子线的电子特性是非常重要的。本文提出了一种通过连接剂硫原子来分析金原子间蒽共轭分子的电导率的模拟方法。利用密度泛函理论(DFT)对金属电极Au原子在0 ~ 0.26 VÅ-1范围内的不同外加电场进行了理论分析。研究了外加电场对金属附着蒽分子[WH]结构变化的影响,并将结果与杂原子[N, S, O]取代的杂环体系[HAA, HTA和HOA]进行了比较。此外,通过分析分子前沿轨道和态密度,探讨了电子在这些体系中的流动能力。通过QTAIM分析很好地描述了所研究分子的成键性质,最后通过分子静电势面模拟确定了亲电和亲核攻击的反应位点。采用非共价相互作用(NCI-RDG)分析表征了杂原子取代蒽基分子纳米线的相互作用。在我们的整体研究中,结果揭示了杂原子(N, S, O)取代蒽基分子纳米线的电导率性质和输运特性的显著特征和重要性。
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引用次数: 1
Bayesian Risk Analysis for Length Biased Log Logistic Distribution Under Different Loss 不同损失下长度偏置Logistic分布的贝叶斯风险分析
Pub Date : 2022-01-01 DOI: 10.37398/jsr.2022.660333
Ranjita Pandey, Pulkit Srivastava, Danish Ali
The aim of this paper is parametric and reliability estimation for the two parameter length biased log-logistic distribution under squared error, generalized exponential, linear exponential and precautionary loss functions. Bayes estimates obtained under non informative priors through Lindleys approximation and through Markov Chain Monte Carlo are then compared with the classical parametric estimates. Bayesian risk analysis based on a simulated and a real data set are used to demonstrate application of the theoretic results.
本文的目的是在平方误差、广义指数函数、线性指数函数和预防损失函数下,对两参数长度有偏的对数-logistic分布进行参数估计和可靠性估计。然后将Lindleys近似和Markov链蒙特卡罗在无信息先验条件下得到的Bayes估计与经典参数估计进行比较。通过仿真和实际数据集的贝叶斯风险分析,验证了理论结果的应用。
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引用次数: 0
Chronic Liver Failure Induces Oxidative Stress and Mitochondrial Dysfunction in Rat Hippocampus 慢性肝衰竭诱导大鼠海马氧化应激和线粒体功能障碍
Pub Date : 2022-01-01 DOI: 10.37398/jsr.2022.660121
Anamika, S. K. Trigun
193 DOI: 10.37398/JSR.2022.660121 Abstract: Brain functions are intricately linked to the proper functioning of the liver such that compromised liver function led buildup of neurotoxins, like ammonia, in the cerebral circulation is argued to derange brain functions in many ways. The neuronal damage during chronic liver failure (CLF) seems to be associated with oxidative stress and bioenergetic derangements. We have attempted to examine the level of oxidative stress markers and mitochondrial dysfunction in the hippocampus of the rats with CLF induced by administration of 100 mg/Kg bw thioacetamide (TAA).; ip. As compared to the control group rats, the CLF rats showed declined levels of the key antioxidant enzymes like superoxide dismutase, glutathione peroxidase and small molecule antioxidant glutathione in their hippocampus. This was consistent with the enhanced level of lipid peroxidation and protein carbonyl content. The significantly declined level of cellular ATP, the enhanced mitochondrial ROS level and release of mitochondrial cytochrome c in the hippocampus further suggested deranged mitochondrial function in this brain region of the CLF rats. The findings suggest imposition of oxidative stress and mitochondrial dysfunction in the hippocampus due to CLF in rats.
摘要:脑功能与肝脏的正常功能有着错综复杂的联系,因此肝功能受损导致脑循环中神经毒素(如氨)的积聚,被认为在许多方面扰乱了脑功能。慢性肝衰竭(CLF)期间的神经元损伤似乎与氧化应激和生物能量紊乱有关。我们试图检测100 mg/Kg体重的硫乙酰胺(TAA)诱导的CLF大鼠海马中氧化应激标志物水平和线粒体功能障碍。ip。与对照组大鼠相比,CLF大鼠海马中关键抗氧化酶如超氧化物歧化酶、谷胱甘肽过氧化物酶和小分子抗氧化剂谷胱甘肽水平下降。这与脂质过氧化水平和蛋白质羰基含量的增加是一致的。细胞ATP水平显著下降,线粒体ROS水平升高,海马区线粒体细胞色素c释放增加,进一步表明CLF大鼠该脑区线粒体功能紊乱。研究结果表明,CLF在大鼠海马中造成氧化应激和线粒体功能障碍。
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引用次数: 0
Investigation of Potential Activity of Some Organic Compounds and Antiviral Drugs Against COVID-19 Based on Molecular Docking 基于分子对接的部分有机化合物和抗病毒药物抗COVID-19潜在活性研究
Pub Date : 2022-01-01 DOI: 10.3329/jsr.v14i1.53713
T. Pal, S. Paul, J. Hossen
The current outbreak of the COVID-19 threatens public health worldwide, and WHO declares this as a global pandemic. Effective oral drug therapy against coronavirus did not discover yet. In order to find out an effective drug, we docked 23 compounds within the active site of 6LU7 protein of coronavirus. Among all, some antivirals exhibited very promising results against coronavirus and may be considered as a potential drug for treating COVID-19 disease. Molecular docking study revealed that isovitexin and apigenin found from nishinda (Vitex sp.) as well as our newly prepared compound (E)-4-((3,5-dibromo-2-hydroxybenzylidene)amino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide showed exce-llent activity as compared to danoprevir, lopinavir, remdesivir and ritonavir. Isovitexin showed a binding affinity of -8.00 kcal/mol, whereas the binding affinity of sulfonamide compound with the coronavirus protein was -7.30 kcal/mol, which was relatively high compared to other antiviral drugs. Besides, the synthesized sulfonamide compound's absorption, distribution, metabolism, excretion, and toxicity profiles were also carried out. The compound showed excellent drug-like properties and percentage of human oral absorption. Moreover, it was found to be safe for the human body in toxicological risk assessment.
当前的COVID-19疫情威胁着全球公共卫生,世卫组织宣布这是一场全球大流行。目前还没有发现有效的口服药物治疗冠状病毒。为了找到有效的药物,我们将23个化合物停靠在冠状病毒6LU7蛋白的活性位点内。其中,一些抗病毒药物对冠状病毒的治疗效果非常好,可能被认为是治疗COVID-19疾病的潜在药物。分子对接研究表明,从nishinda (Vitex sp.)中发现的异牡荆素和芹菜素以及我们新制备的化合物(E)-4-((3,5-二溴-2-羟基苄基)氨基)- n -(5-甲基异恶唑-3-酰基)苯磺酰胺与达诺韦、洛匹那韦、瑞德西韦和利托那韦相比具有优异的活性。异牡荆新与冠状病毒蛋白的结合亲和力为-8.00 kcal/mol,而磺胺类化合物与冠状病毒蛋白的结合亲和力为-7.30 kcal/mol,与其他抗病毒药物相比具有较高的结合亲和力。此外,还对合成的磺胺类化合物的吸收、分布、代谢、排泄及毒性进行了研究。该化合物具有良好的药物样性质和人体口服吸收百分比。并且在毒理学风险评估中发现其对人体是安全的。
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引用次数: 0
On some properties and application of the transformed version of a probability model defined on the unit interval 单位区间上定义的概率模型的变换形式的一些性质及应用
Pub Date : 2022-01-01 DOI: 10.37398/jsr.2022.660145
Sahana Bhattacharjee, Ngahui Kashung
Through this paper, the exponentiation transformation has been applied to a version of the Unit Lindley distribution having support on (0, 1). The graphical behaviour of the density curve for different values of the parameters is studied and various statistical properties of the distribution such as descriptive statistics, generating functions, reliability properties, distributions of the order statistics are discussed. Random numbers from the proposed distribution are generated and a simulation study is performed to assess the behaviour of the parameter estimates on the basis of the generated sample. The parameters of the distribution are estimated using the maximum likelihood method. Finally, the utility of the developed model is exhibited through an original data set on timing of infant deaths.
本文将幂变换应用于支持(0,1)的一个版本的单位林德利分布,研究了不同参数值下密度曲线的图形行为,并讨论了分布的各种统计性质,如描述性统计、生成函数、可靠性性质、阶统计分布等。从所建议的分布中生成随机数,并进行模拟研究,以评估基于所生成样本的参数估计的行为。利用极大似然法对分布参数进行估计。最后,通过婴儿死亡时间的原始数据集展示了所开发模型的效用。
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引用次数: 0
Effect of Bulk Acoustic Wave in Piezo Driven Nanomechanical Motion 体声波对压电驱动纳米机械运动的影响
Pub Date : 2022-01-01 DOI: 10.3329/jsr.v14i1.56046
S. Roy, W. Hiebert
Piezo actuation of mechanical resonators is widely adapted because of its simplicity and versatility. Piezo-driven atomic force microscopy cantilevers in air or liquid have a substantial drawback in that they produce spurious resonances that conceal the cantilever resonance peak. Bulk acoustic wave propagation via the piezo-shaker and device substrate causes these undesired peaks. Such restrictions of piezo actuation are rarely reported in nanomechanical resonant sensing. Because most NEMS (nanoelectromechanical systems) experiments are carried out at low pressure to achieve a higher quality factor ) and hence increased sensitivity, spurious resonances are frequently overlooked due to their insignificance. However, this piezo-driven issue may affect NEMS responses at higher pressures (lower Q) and must be addressed carefully. This study reveals spurious resonances from high vacuum to the atmosphere while investigating piezo-driven nanoscale doubly clamped beam responses. At all pressures, spurious peaks with a characteristic frequency span independent of air damping exist, and at higher pressures, they squeeze the mechanical peak. Such squeezing provides a larger  derived from the driven phase responses by order of magnitude than the mechanical  computed from the measured thermal noise spectra. Interestingly, the characteristic frequency span, not air damping, is revealed to dominate driven .
压电致动机械谐振器因其简单、通用性强而得到广泛应用。压电驱动的原子力显微镜在空气或液体中的悬臂梁有一个很大的缺点,即它们产生虚假的共振,掩盖了悬臂梁的共振峰。体声波通过压电激振器和器件衬底的传播会导致这些不期望的峰值。压电驱动的这种限制在纳米机械共振传感中很少被报道。由于大多数NEMS(纳米机电系统)实验是在低压下进行的,以获得更高的质量因子,从而提高了灵敏度,因此由于其不重要,虚假共振经常被忽视。然而,这个压电驱动的问题可能会影响NEMS在较高压力(较低Q)下的响应,必须仔细解决。本研究揭示了从高真空到大气的伪共振,同时研究了压电驱动的纳米级双箝位光束响应。在所有压力下,存在具有独立于空气阻尼的特征频率跨度的虚假峰值,并且在更高的压力下,它们挤压机械峰值。这种压缩提供了一个更大的衍生从驱动相响应的数量级比机械计算从测量的热噪声谱。有趣的是,特征频率跨度,而不是空气阻尼,显示主导驱动。
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引用次数: 0
Data Security and Deduplication Framework for Securing and Deduplicating Users’ Data in Public and Private Cloud Environment 公有云和私有云环境下用户数据安全与重复数据删除框架
Pub Date : 2022-01-01 DOI: 10.3329/jsr.v14i1.54063
K. Balaji, S. S. Manikandasaran
Maintaining the security of data stored in the public or private cloud is a more tedious task. The cloud is the only arrangement for storing enormous amounts of data, but there is a possibility of storing the same data more than once. The traditional security system generates different unreadable data for the same readable content of a file. Therefore, it is necessary to address data security of the cloud and duplication in cloud storage. This paper concentrates on developing a data security and deduplication framework with different security techniques and mechanisms to address the said difficulties in the cloud. The framework proposed in this paper focuses on reducing security vulnerability as well as data duplication. The paper describes the components used in the frameworks. The main research contribution of the framework is having enhanced the convergent encryption technique, key generation techniques, and deduplication mechanism for maintaining a single copy of data in the cloud. The proposed framework’s efficiency is measured by implementing the work by developing a cloud-based application that coded for all the procedures of the proposed framework and tested in the cloud environment.
维护存储在公共云或私有云中的数据的安全性是一项更为繁琐的任务。云是存储大量数据的唯一方式,但也有可能将相同的数据存储多次。传统的安全系统对同一个文件的可读内容产生不同的不可读数据。因此,需要解决云存储的数据安全问题和云存储的重复问题。本文着重于开发一个具有不同安全技术和机制的数据安全和重复数据删除框架,以解决云中的上述困难。本文提出的框架侧重于减少安全漏洞和数据重复。本文描述了框架中使用的组件。该框架的主要研究贡献是增强了聚合加密技术、密钥生成技术和用于在云中维护单个数据副本的重复数据删除机制。所提议的框架的效率是通过开发一个基于云的应用程序来实现的,该应用程序为所提议的框架的所有过程编码,并在云环境中进行测试。
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引用次数: 0
Geochronology of the Polycyclic Granulite Terrain of The Eastern Ghats Mobile Belt: An Overview 东高止山脉活动带多旋回麻粒岩地形年代学研究综述
Pub Date : 2022-01-01 DOI: 10.37398/jsr.2022.660104
Saurabh Singh, R. Pandey, D. Prakash, C. K. Singh
Institute of Science, BHU Varanasi, India DOI: 10.37398/JSR.2022.660104 Abstract: The Eastern Ghats Mobile Belt is dominantly characterized by the granulite facies of high-grade metamorphic rocks lying along the eastern coast of the Indian subcontinent. These polycyclic high-grade rocks include several blocks bounded by faults in the northern margin and a prominent shear zone towards the western margin. Recent imputes made in the EGMB proclaim various smaller domains characterized by their distinct tectono-metamorphic evolutions. However, the correlation made between the various metamorphic and tectonic events with respect to their geochronologic ages still lack solid results. As such, we contemplate to impart an overview based on the observations made from the available isotopic data of the Eastern Ghats Mobile Belt.
摘要印度次大陆东部沿海的东高止山脉活动带以高品位变质岩麻粒岩相为主要特征。这些多旋回高品位岩石包括北缘以断裂为界的若干块体和向西缘发育的突出剪切带。最近在EGMB中所作的推断显示出以其独特的构造变质演化为特征的各种较小的区域。然而,各种变质和构造事件的地质年代学对比仍然缺乏可靠的结果。因此,我们打算根据对东高止山脉活动带现有同位素数据的观测,对其进行概述。
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引用次数: 0
Cost Optimization of Queueing System with Working Vacation, Setup, Feedback, Reneging, and Retention of Reneged Customers 带休假、设置、反馈、退约和退约顾客保留的排队系统成本优化
Pub Date : 2022-01-01 DOI: 10.3329/jsr.v14i1.55075
R. Gupta
In this manuscript, Markovian queueing system with working vacation, Bernoulli schedule interruption, setup time under feedback, reneging of impatient customers, and retention of reneged customers are analyzed. The unsatisfied customers on service completion may either leave the system with probabilities  or may rejoin the queue with complementary probabilities during working vacations and regular service, respectively. The waiting customers in the queue may lose patience due to vacations and decide to leave without getting the service with probability q. They may be retained in the system via some convincing mechanisms with probability (1-q). The mean system length, probability of server in various states, mean sojourn time are obtained using the probability generating function method. The MATLAB software is used for representing the observed behavior graphically.
本文分析了具有工作假期的马尔可夫排队系统、伯努利调度中断、反馈下的设置时间、不耐烦顾客的反约和反约顾客的保留。服务完成不满意的顾客可能分别在工作假期和正常服务期间带概率离开系统或带补充概率重新加入队列。排队等待的顾客可能因为假期而失去耐心,没有得到服务而决定离开,其概率为q。他们可能通过某种令人信服的机制保留在系统中,概率为(1-q)。利用概率生成函数法得到了系统平均长度、服务器处于各种状态的概率和平均逗留时间。利用MATLAB软件对观察到的行为进行图形化表示。
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引用次数: 0
Dynamics of Land-use/Land-cover and Land Surface Temperature over a period of time in a highly urbanized area using a geospatial approach 基于地理空间方法的高度城市化地区一段时间内土地利用/土地覆盖和地表温度的动态变化
Pub Date : 2022-01-01 DOI: 10.37398/jsr.2022.660306
O. Acharya, Dr. Bharat Maitreya
The changes in land use/land cover can potentially impact the land surface temperature. The land-use features that are impenetrable can increase the Land Surface Temperature, while vegetation cover can decrease the Land Surface Temperature. In this study, we examined the Rajkot city in Saurashtra, Gujarat concerning changes in land use and temperature. Here, we used the imageries from Landsat for the years 2000, 2010, and 2020. We also analyzed the Land Surface Temperature to see how the changes in Land Use Land Cover influence the Land Surface Temperature of the city. We found that across three decades, the city's barren land and fallow land have been decreased and settlement, wetlands, vegetation cover, and industrial areas have been increased. Subsequently, the changes in Land Surface Temperature were noticed. The Land Surface Temperature decreased in the regions where barren land and fallow land are decreased while Land Surface Temperature increased in the areas where wetlands and vegetation cover increased. We conclude that the replacement of the barren and fallow land with human settlement and vegetation cover can decrease the Land Surface Temperature at the local scale.
土地利用/土地覆盖的变化可能对地表温度产生潜在影响。非穿透性土地利用地物可以提高地表温度,而植被覆盖可以降低地表温度。在这项研究中,我们研究了古吉拉特邦索拉斯特拉邦拉杰科特市的土地利用和温度变化。在这里,我们使用了2000年、2010年和2020年地球资源卫星的图像。我们还分析了地表温度,以了解土地利用和土地覆被的变化对城市地表温度的影响。我们发现,在过去的30年里,城市的荒地和休耕地减少了,定居点、湿地、植被覆盖和工业区增加了。随后,人们注意到地表温度的变化。在荒地和休耕地减少的区域,地表温度降低,而在湿地和植被覆盖增加的区域,地表温度升高。在局地尺度上,人类住区和植被覆盖取代荒地和休耕地可以降低地表温度。
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引用次数: 0
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