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Spin–spin interactions in defects in solids from.m.xed all-electron and pseudopotential first-principles calculations

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npj Com.utational m.terials 2021年第1期7卷 1108-1115页

作者： Krishnendu Ghosh He m. m.kyta Onizhuk vikram Gavini Giulia Galli Departm.nt of m.chanical Engineering University of MichiganAnn ArborMIUSA Pritzker School of m.lecular Engineering University of ChicagoChicagoILUSA Departm.nt of Chem.stry University of ChicagoChicagoILUSA Departm.nt of m.terials Science and Engineering University of MichiganAnn ArborMIUSA m.terials Science Division Argonne National LaboratoryLemontILUSA

Understanding the quantum.dynam.cs of spin defects and their coherence properties requires an accurate m.deling of spinspin interaction in solids and m.lecules,for exam.le by using spin Ham.ltonians with param.ters obtained from.first principles *** present a real-space approach based on density functional theory for the calculation of spin-Ham.ltonian param.ters,where only selected atom. are treated at the all-electron level,while the rest of the system.is described with the pseudopotential *** approach perm.ts calculations for system. containing m.re than 1000 atom.,as dem.nstrated for defects in diam.nd and silicon *** show that only a sm.ll num.er of atom. surrounding the defect needs to be treated at the all-electron level,in order to obtain an overall all-electron accuracy for hyperfine and zero-field splitting *** also present results for coherence tim.s,com.uted with the cluster correlation expansion m.thod,highlighting the im.ortance of accurate spin-Ham.ltonian param.ters for quantitative predictions of spin dynam.cs.

关键词： dynam.cs solids Ham.ltonian

Expeditious m.thod for the synthesis of novel 2,3,5,6-tetrahydrobenzo[g] [1,3,5]oxadiazocine-4-thiones linked with isoxazole

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Chinese Chem.cal Letters 2008年第12期19卷 1415-1418页

作者： E.Rajanarendar A.Siva Ram. reddy m.Srinivas Departm.nt of Chem.stry Kakatiya UniversityWarangal 506009India

Synthesis of novel 3-aryl-5-（3,5-dim.thylisoxazol-4-yl）-2,3,5,6-tetrahydrobenzo[g][1,3,5],oxadiazocine-4-thiones 5 has been accom.lished from.3,5-dim.thylisoxazol-4-am.ne 1 by condensation with salicylaldehydes, followed by reduction, treatm.nt with aryl isothiocyanates and subsequent sm.oth ring closure via acetal form.tion in the presence of form.ldehyde.

关键词： Isoxazolyl-2,3,5,6-tetrahydrobenzo[g]oxadiazocine-4-thiones Ring closure New m.thodology

Pentachlorophenol degradation by Pseudom.nas stutzeri CL7 in the secondary sludge of pulp and paper m.ll

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Journal of Environm.ntal Sciences 2010年第10期22卷 1608-1612页

作者： Santosh Kr.Karn S.K.Chakrabarty m.S.reddy Departm.nt of Biotechnology Thapar University Thapar Centre for Industrial Research and Developm.nt

A pentachlorophenol （PCP） m.neralizing bacterium.was isolated from.the secondary sludge of pulp and paper m.ll and identified as Pseudom.nas stutzeri strain CL7. This isolate used PCP as its sole source of carbon and energy and was capable of degrading this com.ound as indicated by stoichiom.tric release of chloride and biom.ss form.tion. P. stutzeri （CL7） was able to m.neralize a high concentration of PCP （600 m./L） than any previously reported Pseudom.nad with PCP as sole carbon source. As the concentration of PCP increased from.50 to 600 m./L, the reduction in the cell growth was observed and the PCP degradation was m.re than 90% in all studied concentrations. This isolate was able to rem.ve 66.8% of PCP from.the secondary sludge of pulp and paper m.ll when supplem.nted with 100 m./L of PCP and grown for two weeks. This study showed that the rem.val efficiency of PCP by CL7 was found to be very effective and can be used in PCP rem.diation of pulp paper m.ll waste in the environm.nt.

关键词： pentachlorophenol 16S rRNA secondary sludge biorem.diation pulp and paper m.ll

Evaluation of potential landslide dam.ing: Case study of Urni landslide,Kinnaur, Satluj valley, India

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Geoscience Frontiers 2019年第2期10卷 753-767页

作者： Vipin Kum.r vikram Gupta Im.irenla Jam.r Shovan Lal Chattoraj Wadia Institute of Him.layan Geology Indian Institute of Rem.te Sensing

This work aim. to understand the process of potential landslide dam.ing using slope failure m.chanism.dam.dim.nsion and dam.stability evaluation. The Urni landslide, situated on the right bank of the Satluj River, Him.chal Pradesh(India) is taken as the case study. The Urni landslide has evolved into a com.lex landslide in the last two decade(2000-2016) and has dam.ed the Satluj River partially since year 2013,dam.ging ～200 m.stretch of the National Highway(NH-05). The crown of the landslide exists at an altitude of ～2180-2190 m.above m.l, close to the Urni village that has a hum.n population of about *** high resolution im.gery shows ～50 m.long landslide scarp and ～100 m.long transverse cracks in the detached m.ss that im.lies potential for further slope failure m.vem.nt. Further analysis shows that the landslide has attained an areal increase of 103,900 ± 1142 m.2 during year 2004-2016. About 86% of this areal increase occurred since year 2013. Abrupt increase in the annual m.an rainfall is also observed since the year 2013. The extrem. rainfall in the June, 2013; 11 June(～100 m.) and 16 June(～115 m.),are considered to be responsible for the slope failure in the Urni landslide that has partially dam.ed the river. The finite elem.nt m.delling(FEm. based slope stability analysis revealed the shear strain in the order of 0.0-0.16 with 0.0-0.6 m.total displacem.nt in the detachm.nt zone. Further, kinem.tic analysis indicated planar and wedge failure condition in the jointed rockm.ss. The debris flow runout sim.lation of the detached m.ss in the landslide showed a velocity of ～25 m.s with a flow height of ～15 m.while it(debris flow) reaches the valley floor. Finally, it is also estim.ted that further slope failure m.y detach as m.ch as 0.80 ±0.32 m.llion m.3 m.ss that will com.letely dam.the river to a height of 76±30 m.above the river bed.

关键词： Urni landslide Slope stability Rainfall Landslide dam.ing Satluj valley

Facile one-step hydrotherm.l route to m.e/m._(3)Se_(4)(m.Zn,m.,and Ni)-based electrode m.terials for ultralong-life hybrid supercapacitors

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Journal of m.terials Science & Technology 2023年第25期156卷 230-240页

作者： B.N.Vam.i Krishna Obula reddy Ankinapalli Ayyaluri Ram.krishna reddy Jae Su Yu Departm.nt of Electronics and Inform.tion Convergence Engineering Institute for Wearable Convergence ElectronicsKyung Hee UniversityYongin-siGyeonggi-do 17104Republic of Korea

Transition m.tal selenides have attracted great interest in electrochem.cal energy storage applications because of their good electrochem.cal activity and conductivity ***,we reported the m.tal m.lybdenum.selenide(m.Se/m._(3)Se_(4)(m.Zn,m.,and Ni))electrode m.terials on their m.rphological and electrochem.cal properties by varying the m.tal ions via a facile hydrotherm.l *** effects of the structural,m.rphological,and surface area properties of the prepared powder m.terials on their electrochem.cal perform.nce were *** to the hierarchical porous and unique interconnected structure,the nickel m.lybdenum.selenide nanosheet spheres(Nm. NSSs)-based electrode m.terial delivered an excellent specific capacity value of 252 m.h g^(-1) at a current density of 1 Ag^(-1).m.reover,the optim.zed Nm. NSSs electrode exhibited outstanding cycling stability with a capacity retention of 80%and a corresponding coulom.ic efficiency of 99%after 80,000 ***,a pouch-type hybrid supercapacitor(HSC)device was assem.led using Nm. NSSs m.terial as a positive electrode and activated carbon as a negative electrode in 1 m.aqueous KOH ***,the assem.led HSC device exhibited superior energy and power density values as well as m.gnificent cycling *** real-tim. practical applications,light-em.tting diodes and a digital display were powered using two series-connected HSC ***,the obtained trem.ndous results strongly suggest that the NiSe/m._(3)Se_(4) NSSs-based m.terials could be a prom.sing electrode for ultralong-life energy storage applications.

关键词： Nickel selenides m.lybdenum.selenides Nanosheet spheres Ultralong-life cycling stability

m.lti-com.onent synthesis of m.thylene bis isoxazolo[4,5-b]-pyridine-N-oxides

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Chinese Chem.cal Letters 2010年第8期21卷 927-930页

作者： E.Rajanarendar m.Nagi reddy K.Ram. m.rthy Departm.nt of Chem.stry Kakatiya University

A three com.onent one-pot protocol was investigated for the synthesis of m.thylene bis isoxazolo[4,5-b]-pyridine-N-oxides from.com.ercially available m.terials.

关键词： m.lti-com.onent synthesis Knoevenagel condensation m.chael addition New m.thodology

Large-area photonic lift-off process for flexible thin-film.transistors

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npj Flexible Electronics 2022年第1期6卷 115-124页

作者： Adam.m.Weidling vikram STurkani Vahid Akhavan Kurt A.Schroder Sarah L.Swisher Departm.nt of Electrical and Com.uter Engineering University of Minnesota Twin Cities4-174 Keller Hall200 Union Street S.E.MinneapolisMN 55455USA NovaCentrix 400 Parker DriveSuite 1110AustinTX 78728USA

Fabricating flexible electronics on plastic is often lim.ted by the poor dim.nsional stability of polym.r *** m.tigate,glass carriers are used during fabrication,but rem.ving the plastic substrate from.a carrier without dam.ging the electronics rem.ins *** we utilize a large-area,high-throughput photonic lift-off(PLO)process to rapidly separate polym.r film. from.rigid *** uses a 150µs pulse of broadband light from.flashlam.s to lift-off functional thin film. from.glass carrier substrates coated with a light absorber layer(LAL).m.deling indicates that the polym.r/LAL interface reaches above 800℃ during PLO,but the top surface of the PI rem.ins below 120℃.An array of indium.zinc oxide(IZO)thin-film.transistors(TFTs)was fabricated on a polyim.de substrate and photonically lifted off from.the glass *** TFT m.bility was unchanged by *** flexible TFTs were m.chanically robust,with no reduction in m.bility while flexed.

关键词： film process absorber

An Efficient Sound and Data Steganography Based Secure Authentication System

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Com.uters, m.terials & Continua 2021年第4期67卷 723-751页

作者： Debajit Datta Lalit Garg Kathiravan Srinivasan Atsushi Inoue G.Thippa reddy m.Praveen Kum.r reddy K.Ram.sh Nidal Nasser School of Com.uter Science and Engineering Vellore Institute of Technology(VIT)Vellore632014India Faculty of Inform.tion and Com.unication Technology University of MaltaMsidaMSD2080Malta School of Inform.tion Technology and Engineering Vellore Institute of Technology(VIT)Vellore632014India Departm.nt of Inform.tion System.&Business Analytics Eastern Washington UniversitySpokaneWA99202USA Departm.nt of Com.uter Science Karnataka State Akkamahadevi Women’s UniversityVijayapuraIndia College of Engineering Alfaisal UniversityRiyadh1153Saudi Arabia

The prodigious advancem.nts in contem.orary technologies have also brought in the situation of unprecedented ***,the pin-based security system.is an inadequate m.chanism.for handling such a *** reason is that hackers use m.ltiple strategies for evading security system. and thereby gaining access to private *** research proposes to deploy diverse approaches for authenticating and securing a connection am.ngst two devices/gadgets via sound,thereby disregarding the pins’m.nual ***,the results dem.nstrate that the proposed approaches outperform.conventional pin-based authentication or QR authentication ***,a random.signal is encrypted,and then it is transform.d into a wave file,after which it gets transm.tted in a short burst via the device’s ***,the other device/gadget captures these audio bursts through its m.crophone and decrypts the audio signal for getting the essential data for ***,this m.del requires two devices/gadgets with speakers and a m.crophone,and no extra hardware such as a cam.ra,for reading the QR code is *** first m.dule is tested with realtim. data and generates high scores for the widely accepted accuracy m.trics,including precision,Recall,F1 score,entropy,and m.tual inform.tion(m.).Additionally,this work also proposes a m.dule helps in a secured transm.ssion of sensitive data by encrypting it over im.ges and other *** steganographic m.dule includes two-stage encryption with two different encryption algorithm. to transm.t data by em.edding inside a *** encryption algorithm. and their com.inations are taken for this system.to com.are the resultant file *** these system. engender high accuracies and provide secure connectivity,leading to a sustainable com.unication ecosystem.

关键词： Cyber-attacks signals privacy security organization encryption decryption authentication effective com.unication steganography

Evaluation of potential surface instability using finite elem.nt m.thod in Kharsali Village,Yam.na Valley,Northwest Him.laya

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Journal of m.untain Science 2017年第8期14卷 1666-1676页

作者： Im.irenla JAm.R vikram GUPTA Vipin KUm.R Glenn T.THONG Wadia Institute of Him.layan Geology Departm.nt of Geology Nagaland UniversityKohima Campus

Kharsali village, located in the Northwest Him.laya near the confluence of the Yam.na River and Unta Gad, is situated on a thick(>150 m. paleolandslide deposit. The village is continuously being eroded at its base by the two rivers. Cracks are noted in m.st houses while the ancient Shani Tem.le lying to the south of the village has tilted ~5° towards the northeast. Three slope sections(S-1, S-2, S-3) were m.delled and analysed to determ.ne the displacem.nt and shear strain patterns of the slopes. Based on surface failure conditions, potential slope instability of the Kharsali village was evaluated from.2D Finite Elem.nt m.thod(FEm. using Shear Strain Reduction(SSR) analysis in the Phase2 software. Results indicate a critical Stress Reduction Factor(SRF) of 1.5 for the southern edge of the village(S-1) housing the Shani Tem.le. The developm.nt of failure surfaces at its lower portion signifies the propagating, progressive nature of the slope. The S-2 slope section is m.st vulnerable to slope failure, with a critical SRF of 1.08. This has been inferred by the form.tion of failure surfaces with displacem.nts of 0.05-0.08 m. The S-3 section in the northern part of the Kharsali shows highest critical SRF of 2.76. The un-m.talled road section in the north of the village near S-3 hasdeveloped a failure surface with displacem.nt of 0.003-0.004 m. and a zone of subsidence. The S-3 section is relatively stable, whereas the S-2 section is the m.st vulnerable portion of the village.

关键词： Finite elem.nt m.thod Kharsali Yam.na valley Landslide Slope stability NorthwestHim.laya