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Compton scattering studies and electronic properties of cerium

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Journal of Rare Earths 2011年第8期29卷 804-809页

作者： Gopal Choudhary veera Raykar Alpa Dashora Jagrati Sahariya B. L. Ahuja Department of Physics University College of Science M. L. Sukhadia University

Experimental electron momentum density of γ-Ce was measured at an intermediate resolution （0.38 a.u.） using 20 Ci 137Cs Compton spectrometer. The experiment was compared with the first ever theoretical Compton profiles computed using spin polarized relativistic Korringa-Kohn-Rostoker （SPR-KKR） method within atomic sphere approximation; and linear combination of atomic orbitals （LCAO） within generalised gradient approximation （GGA） and recently developed second order generalised gradient approximation （SOGGA）. It was seen that the Compton profile derived from LCAO with GGA and SOGGA schemes gave a reasonable agreement with the experimental Compton line shape. Theoretical anisotropies in Compton profiles derived along [100], [110] and [111] directions were explained in terms of degenerate states in the energy bands.

关键词： X-ray scattering rare earth metals and alloys density functional theory

An integrated theoretical and experimental investigation of insensitive munition compounds adsorption on cellulose,cellulose triacetate, chitin and chitosan surfaces

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Journal of Environmental Sciences 2018年第2期30卷 174-180页

作者： Luke A.Gurtowski Chris S.Griggs veera G.Gude Manoj K.Shukla Environmental Laboratory Engineer Research and Development Center Department of Civil and Environmental Engineering Mississippi State University

This manuscript reports results of combined computational chemistry and batch adsorption investigation of insensitive munition compounds, 2,4-dinitroanisole（DNAN）, triaminotrinitrobenzene（TATB）, 1,1-diamino-2,2-dinitroethene（FOX-7） and nitroguanidine（NQ）, and traditional munition compound 2,4,6-trinitrotoluene（TNT） on the surfaces of cellulose, cellulose triacetate, chitin and chitosan biopolymers. Cellulose,cellulose triacetate, chitin and chitosan were modeled as trimeric form of the linear chain of4 C1 chair conformation of β-D-glucopyranos, its triacetate form, β-N-acetylglucosamine and D-glucosamine, respectively, in the 1 ？ 4 linkage. Geometries were optimized at the M062 X functional level of the density functional theory（DFT） using the 6-31 G（d,p） basis set in the gas phase and in the bulk water solution using the conductor-like polarizable continuum model（CPCM） approach. The nature of potential energy surfaces of the optimized geometries were ascertained through the harmonic vibrational frequency analysis. The basis set superposition error（BSSE） corrected interaction energies were obtained using the 6-311 G（d,p）basis set at the same theoretical level. The computed BSSE in the gas phase was used to correct interaction energy in the bulk water solution. Computed and experimental results regarding the ability of considered surfaces in adsorbing the insensitive munitions compounds are discussed.

关键词： Cellulose Cellulose triacetate Chitin Chitosan 2,4-Dinitroanisole(DNAN) Triaminotrinitrobenzene(TATB) 1,1-Diamino-2,2-dinitroethene(FOX-7) Nitroguanidine(NQ)

Investigations of Soret,Joule and Hall effects on MHD rotating mixed convective flow past an infinite vertical porous plate

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Journal of Ocean Engineering and Science 2019年第3期4卷 263-275页

作者： M.veera Krishna B.V.Swarnalathamma Ali J.Chamkha Department of Mathematics Rayalaseema UniversityKurnoolAndhra Pradesh 518007India Department of Science and Humanities Stanley College of Engineering&Technology for WomenAbidsHyderabadTelangana 500001India Department of Mechanical Engineering Prince Sultan Endowment for Energy and EnvironmentPrince Mohammad Bin Fahd UniversityAl-Khobar 31952Saudi Arabia RAK Research and Innovation Center American University of Ras Al Khaimah10021United Arab Emirates

We made an elaborate scrutiny on the Soret and Joule effects of MHD mixed convective flow of an incompressible and electrically conducting viscous fluid past an infinite vertical porous plate taking Hall effects into *** technique is used to solve the non-dimensional *** effects of the various non-dimensional parameters on velocity,temperature and concentration within the boundary layer are *** that,computational deliberations or discussions are also undertaken on the effects of the pertinent or significant parameters on the skin-friction coefficient and rates of heat and mass transfer in terms of the Nusselt and Sherwood numbers *** concentration distribution increases with increase in Soret effect and decrease with increase in chemical reaction *** increase in Prandtl number results to decrease the temperature *** the primary and secondary velocity components and temperature increases with increasing heat source *** friction coefficient decreases with an increase in permeability parameter,whereas it shows reverse effect for thermal and mass Grashof *** number increases with an increase in Prandtl *** number reduces with increasing Soret number.

关键词： Hall effects Soret number Porous medium Joules dissipation Chemical reaction

Mathematical modelling on phase based transmissibility of Coronavirus

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Infectious Disease Modelling 2020年第1期5卷 375-385页

作者： M.veera Krishna J.Prakash Department of Mathematics Rayalaseema UniversityKurnoolAndhra Pradesh518007India Department of Mechanical Engineering Science Faculty of Engineering and the Built EnvironmentUniversity of JohannesburgAuckland Park Kingsway CampusJohannesburgSouth Africa

Mathematical and epidemiological simulation plays a pivotal role in predicting,anticipating,and controlling present and future *** better understand and model the dynamics of a specific infection,researchers need to consider the influence of many variables ranging from micro-hostepathogen interactions to host-to-host encounters,and the prevailing cultural,social,economic,and local customs *** reported by the WHO,a novel corona virus(COVID-19)is identified as the etiological virus through Wuhan pneumonia for unknown etiology with Chinese administration on Jan 7,*** virus is designated as an unsympathetic SARS-Cov-2 by International Commission for Taxonomy of Viruses on Feb 11,*** main aim is to enlarge a phase based mathematical modelling to specify the transferability of this *** is developed Reservoir-individuals spreading set of connections modelling for imitating the prospective broadcast as of the infectivity foundation in the direction of the person *** view of the fact that,the Reservoir has set of connections to rigid to see the sights obviously as well as communal anxieties are concentrating on top of the spreading starting reservoir to *** subsequent generation matrix methodology is endorsed towards compute the fundamental reproduction number(R0)through the RP modelling to measure the transferability by the *** values of R0 are estimated from reservoir to human being as well as starting individual to individual,that is to say,the accepted quantity of less important diseases this consequence from presenting a solitary contaminated personality addicted to differently susceptible *** present model demonstrated that the spreading of COVID-19 is superior to the Middle-East pulmonary infirmity during the Middle-East nationals,analogous to harsh sensitive pulmonary infirmity,but inferior than Middle-East pulmonary infirmity within the Republic of *** can also extend this study to

关键词： COVID-19 Corona virus Phase based model Next generation matrix Reproduction number Virus spread

Modeling the mechanics of HMX detonation using a Taylor–Galerkin scheme

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Theoretical & Applied Mechanics Letters 2016年第3期6卷 143-147页

作者： Adam V.Duran veera Sundararaghavan Department of Aerospace Engineering University of Michigan

Design of energetic materials is an exciting area in mechanics and materials science. Energetic composite materials are used as propellants, explosives, and fuel cell components. Energy release in these materials are accompanied by extreme events： shock waves travel at typical speeds of several thousand meters per second and the peak pressures can reach hundreds of gigapascals. In this paper, we develop a reactive dynamics code for modeling detonation wave features in one such material. The key contribution in this paper is an integrated algorithm to incorporate equations of state, Arrhenius kinetics, and mixing rules for particle detonation in a Taylor-Calerkin finite element simulation. We show that the scheme captures the distinct features of detonation waves, and the detonation velocity compares well with experiments reported in literature.

关键词： Energetic composites Detonation Shock Finite element

Diversity of fungal isolates from fungus-growing termite Macrotermes barneyi and characterization of bioactive compound from Xylaria escharoidea

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Insect Science 2021年第2期28卷 392-402页

作者： Venkateswarulu Nagam Rammohan Aluru Muhammad Shoaib Guang-Rui Dong Zhi Li veera Bramhachari Pallaval Jin-Feng Ni State Key Laboratory of Microbial Technology Microbial technology instituteShandong University72 Binhai RoadQingdaoShandongChina Department of Organic and Biomolecular Chemistry Ural Federal University19 MiraYekaterinburgRussian Federation Department of Biotechnology Krishna UniversityMachilipatnamAndhra PradeshIndia

Owing to their potential applications,as well as their structural diversity,the discovery of novel secondary metabolites from insect-associated fungi has been of interest to researchers in recent *** aim of this study was therefore to estimate the diversity of fungi associated with fungus-growing termites and bioprospecting these for potential secondary *** total,18 fungal species were isolated and described from the gut and comb of Macrotermes barneyi based on 18S ribosomal DNA gene sequence *** activity assays were carried out on all the known fungi,and nine isolates were recorded as active against pathogenic *** escharoidea,the best performing isolate,was grown at laboratory scale and 4,8-dihydroxy-3,4-dihydronaphthalen-l(2H)was isolated and *** minimum inhibitory concentration of this isolated compound against tested pathogenic organisms was found to be 6.25 *** addition,molecular docking studies have revealed that 4,8-dihydroxy-3,4-dihydronaphthalen-l(2H)is a prominent antibacterial agent with a marked interaction with key residues on protein A(agrAc)that regulates the accessory *** findings of this study support the drug discovery of antimicrobial properties in insect-associated fungi,which may lead to novel secondary metabolites.

关键词： fungal isolates Macrotermes barneyi secondary metabolites Xylaria escharoidea

PRISMS-Fatigue computational framework for fatigue analysis in polycrystalline metals and alloys

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npj Computational Materials 2021年第1期7卷 349-360页

作者： Mohammadreza Yaghoobi Krzysztof S.Stopka Aaditya Lakshmanan veera Sundararaghavan John E.Allison David L.McDowell Materials Science and Engineering University of MichiganAnn ArborMIUSA Woodruff School of Mechanical Engineering Georgia Institute of TechnologyAtlantaGAUSA Aerospace Engineering University of MichiganAnn ArborMIUSA School of Materials Science and Engineering Georgia Institute of TechnologyAtlantaGAUSA

The PRISMS-Fatigue open-source framework for simulation-based analysis of microstructural influences on fatigue resistance for polycrystalline metals and alloys is presented *** framework uses the crystal plasticity finite element method as its microstructure analysis tool and provides a highly efficient,scalable,flexible,and easy-to-use ICME community *** PRISMS-Fatigue framework is linked to different open-source software to instantiate microstructures,compute the material response,and assess fatigue indicator *** performance of PRISMS-Fatigue is benchmarked against a similar framework implemented using *** indicate that the multilevel parallelism scheme of PRISMS-Fatigue is more efficient and scalable than ABAQUS for large-scale fatigue *** performance and flexibility of this framework is demonstrated with various examples that assess the driving force for fatigue crack formation of microstructures with different crystallographic textures,grain morphologies,and grain numbers,and under different multiaxial strain states,strain magnitudes,and boundary conditions.

关键词： fatigue alloys grain

Atrazine removal from water by activated charcoal cloths

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International Soil and Water Conservation Research 2020年第2期8卷 205-212页

作者： Javier M.Gonzalez Lynnette R.Murphy Chad J.Penn veera M.Boddu Laura L.Sanders National Soil Erosion Research Laboratory USDA-ARSWest LafayetteIN47907USA Earth Science Department Northeastern Illinois UniversityChicagoIL60625USA O’Neill School of Public and Environmental Affairs University of IndianaBloomingtonIN47405USA Plant Polymer Research Unit National Center for Agriculture Utilization ResearchUSDA-ARSPeoriaIL61604USA

Pollution control structures may be adapted to enhance the removal of nutrients and pesticides from water. Charcoal-like material is known to sorb organic compounds in solution, including atrazine, a herbicide used to control broadleaf weeds, which persists in soils and can migrate from soils to water bodies, ultimately affecting water quality. The primary goal of this study was to investigate if activated charcoal cloths (single-weave, SW;double-weave, DW;and knitted, KT) are more efficient to remove atrazine from aqueous solutions than a cloth without activated charcoal (control) currently used in pollution control structures. The approach consisted of sorption kinetics, flow-through, and desorption/degradation experiments using 50 and 1000μg L-1 atrazine solutions. Results showed that within 30 min of contact time, the control sorbed from 22.6 to 36.1% of atrazine in solution;whereas the activated charcoal cloths sorbed from 76 to 99% of atrazine in solution (SW > KT > DW). The flow-through ex-periments showed that the SW sorbed 88.2, 76.1, and 52.2%of atrazine at the contact time of 0.75, 5, and 10 min, respectively. After 28 days of incubation, previously sorbed atrazine on the SW cloth did not degrade and <2.0% was desorbed. The results showed that activated charcoal cloths are a practical alternative for improving atrazine removal in water in pollution control structures.

关键词： Atrazine Activated charcoal Water quality Pesticide Cloth

Disparities in colonoscopy utilization for lower gastrointestinal bleeding in rural vs urban settings in the United States

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World Journal of Gastrointestinal Endoscopy 2022年第8期14卷 474-486页

作者： Nagapratap Ganta Mina Aknouk Dina Alnabwani Ivan Nikiforov veera Jayasree Latha Bommu Vraj Patel Pramil Cheriyath Christopher S Hollenbeak Alan Hamza Department of Internal Medicine Hackensack Meridian Health Ocean Medical CenterBrickNJ 08724United States Penn State Milton S.Hershey Medical Center 500 University DriveUniversity ParkPA 16802United States Department of Internal Medicine Ocala HealthOcalaFL 34471United States

BACKGROUND Lower gastrointestinal bleeds(LGIB)is a very common inpatient condition in the United *** bleeds have a variety of presentations,from minor bleeding to severe hemorrhage and *** previous studies investigated the efficacy of colonoscopy in hospitalized patients with LGIB,there is limited research that discusses disparities in colonoscopy utilization in patients with LGIB in urban and rural *** To investigate the difference in utilization of colonoscopy in lower gastrointestinal bleeding between patients hospitalized in urban and rural *** This is a retrospective cohort study of 157748 patients using National Inpatient Sample data and the Healthcare Cost and Utilization Project provided by the Agency for Healthcare Research and *** includes patients 18 years and older hospitalized with LGIB admitted between 2010 and *** study does not differentiate between acute and chronic LGIB and both are included in this *** primary outcome measure of this study was the utilization of colonoscopy among patients in rural and urban hospitals admitted for lower gastrointestinal bleeds;the secondary outcome measures were in-hospital mortality,length of stay,and costs involved in those receiving colonoscopy for *** analyses were all performed using STATA *** regression was used to analyze the utilization of colonoscopy and mortality,and a generalized linear model was used to analyze the length of stay and *** Our study found that 37.9%of LGIB patients at rural hospitals compared to approximately 45.1%at urban hospitals received colonoscopy,(OR=0.730,95%CI:0.705-0.7,P>0.0001).After controlling for covariates,colonoscopies were found to have a protective association with lower inhospital mortality[OR=0.498,95%CI:0.446-0.557,P<0.0001],but a longer length of stay by 0.72 d(95%CI:0.677-0.759 d,P<0.0001)and approximately$2199 in increased *** Although there was

关键词： Lower gastrointestinal bleeding Rural-urban disparities Colonoscopy Utilization of colonoscopy Length of stay Inpatient admission costs