The first-principles treatment of the electron-correlation and spin-orbital effects in uranium mononitride nuclear fuels

The DFT+U calculations were employed in a detailed study of the strong electron correlation effects in promising nuclear fuel -- uranium mononitride (UN). A simple method for solving the multiple minima problem in DFT+U simulations and insure obtaining the correct ground state is suggested and applied. The crucial role of spin-orbit interactions in reproduction of the U atom total magnetic moment is demonstrated. Basic material properties (the lattice constants, the spin- and total magnetic moments on U atoms, magnetic ordering, and the density of states) were calculated varying the Hubbard U-parameter. Varying the tetragonal unit cell distortion, the meta-stable states have been carefully identified and analyzed. The difference of the magnetic and structural properties obtained for the meta-stable and ground states are discussed. The optimal effective Hubbard parameter Ueff =1.85 eV reproduces correctly the UN anti-ferromagnetic ordering, and only slightly overestimates the experimental total magnetic moment of U atom and the unit cell volume.JRC.E.3-Materials researc

Equation of state SAHA-S meets stellar evolution code CESAM2k

We present an example of an interpolation code of the SAHA-S equation of state that has been adapted for use in the stellar evolution code CESAM2k. The aim is to provide the necessary data and numerical procedures for its implementation in a stellar code. A technical problem is the discrepancy between the sets of thermodynamic quantities provided by the SAHA-S equation of state and those necessary in the CESAM2k computations. Moreover, the independent variables in a practical equation of state (like SAHA-S) are temperature and density, whereas for modelling calculations the variables temperature and pressure are preferable. Specifically for the CESAM2k code, some additional quantities and their derivatives must be provided. To provide the bridge between the equation of state and stellar modelling, we prepare auxiliary tables of the quantities that are demanded in CESAM2k. Then we use cubic spline interpolation to provide both smoothness and a good approximation of the necessary derivatives. Using the B-form of spline representation provides us with an efficient algorithm for three-dimensional interpolation. The table of B-spline coefficients provided can be directly used during stellar model calculations together with the module of cubic spline interpolation. This implementation of the SAHA-S equation of state in the CESAM2k stellar structure and evolution code has been tested on a solar model evolved to the present. A comparison with other equations of state is briefly discussed. The choice of a regular net of mesh points for specific primary quantities in the SAHA-S equation of state, together with accurate and consistently smooth tabulated values, provides an effective algorithm of interpolation in modelling calculations. The proposed module of interpolation procedures can be easily adopted in other evolution codes.Comment: 8 pages, 5 figure

Optimization of live cargo transportation by road transport

A significant part of the loss of live cargo (poultry) occurs in the process of its transportation by road to the processing plant. Currently, there are no studies of the factors that determine these losses, a mathematical model for optimizing the density of live cargo placement in a transport container, a method for managing delays at various stages of transportation, taking into account the structure of a modern poultry complex and the level of automation of its communication systems. In this regard, it can be argued that the purpose of this study, which is to increase the efficiency of transportation of live cargo by road by controlling the duration of transportation operations and optimizing the density of placement of live cargo in a transport container, is aimed at solving an urgent scientific and practical problem. Theoretical studies are carried out on the basis of the analysis of scientific and regulatory and technical literature, the legal framework, systemic, statistical, factorial and technical and economic analysis, mathematical modeling of the transport process. Experimental studies were carried out in the conditions of an operating enterprise using the methods of mathematical statistics, computer modeling, field observations. The main results that have scientific novelty are: the dependence of the losses of the transported cargo on delays in loading, moving and unloading the poultry carrier, taking into account the effective ambient temperature and the specific properties of the cargo; mathematical model for optimizing the density of placement of live cargo in a transport container; a method for managing delays at various stages of the transportation of live cargo by road. Further research is supposed to be carried out in the direction of the development of intellectual support for the management of transportation, both of live poultry within the boundaries of the enterprise, and of finished products

Synthesis of Oligodeoxyribo‐ and Oligoribonucleotides According to the H‐Phosphonate Method

Oligonucleotides can be synthesized by condensing a protected nucleoside H‐phosphonate monoester with a second nucleoside in the presence of a coupling agent to produce a dinucleoside H‐phosphonate diester. This can then be converted to a dinucleoside phosphate or to a backbone‐modified analog such as a phosphorothioate or phosphoramidite. This unit discusses four alternative methods for synthesizing nucleoside H‐phosphonate monoesters. The methods are efficient and experimentally simple, and use readily available reagents. The unit describes the activation of the monoesters, as well as competing acylation and other potential side reactions.Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/143594/1/cpnc0304.pd

Баланс интересов в договоре на сервисное обслуживание автопарка

For the English abstract and full text of the article please see the attached PDF-File (English version follows Russian version).ABSTRACT The way of achievement of balance of interests of a customer and of a contractor during service of cars which became possible on the basis of differentiation of a contractual value of technical availability rate is grounded. It is suggested within techniques of calculating technical availability rate to take into account the increase in the total number and total labor intensity of repair actions for a calendar period as the car fleet ages. Advantages of the proposed recommendations are shown at the example of service maintenance of open-pit dump trucks of a large metallurgical enterprise. Keywords: car fleet, service maintenance, technical availability rate, contractual value, balance of interests. REFERENCES 1.Gryaznov, M.V., Antropova, E.M., Balikova, E. 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Approach to evaluation of efficiency of material resources during the operation of KamAZ-55111 dump trucks in CJSC Yuzhuralavtoban [Podhod k ocenke effektivnosti material’nyh resursov pri ekspluatacii avtosamosvalov KamAZ-55111 v ZAO «Juzhuralavtoban»].Vestnik Krasnojarskogo gosudarstvennogo tehnicheskogo universiteta, Iss.39.Transport.Krasnoyarsk, KGTU publ., 2005, pp.644-648. 3.Gryaznov, M.V., Kolobanov, S.V.et al.Improvement of the calculation technique for the areas of current repair of dump trucks with carrying capacity up to 30 tons [Sovershenstvovanie metodiki rascheta ploshhadej zon tekushhego remonta avtosamosvalov gruzopod’emnost’ju do 30 t].Problems of development of mining industries and safety of controlled use of chrysotile fiber and chrysotile-containing materials: Proceedings of the 3rd international scientific-practical conference.Gen.ed.by S. Zh.Galiev.Zhitikara, 2005, pp.304-309. 4.Gryaznov, M.V., Menshchikov, G.V., Krasavin, A. V.Systematization of ATP operation parameters affecting the size of the repair zone[Sistematizacija parametrov raboty ATP, vlijajushhih na razmer remontnoj zony].Extraction, processing and application of natural stone: collection of scientific works on the proceedings of international scientific-technical conference, Iss.9, Magnitogorsk, MSTU, 2009, pp.115-119. 5.Gryaznov, M.V., Menshchikov, G.V., Pytalev, I.A., Kablukov, I. V. Technique of calculating the number of auto mechanics on the basis of the dependence of the labor intensity of the current repair of dump trucks on the degree of their wear and tear [Metodika rascheta chislennosti avtoslesarej na osnove zavisimosti trudoemkosti tekushhego remonta avtosamosvalov ot stepeni ih iznosa].Proceedings of the 64th scientific-technical conference on the results of research work for 2004-2005.Magnitogorsk, MSTU publ., 2006, Vol.1, pp.203-208. 6.Antropova, E. M. 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T.Efficiency of using cars in various operating conditions [Effektivnost’’ ispol’zovanija avtomobilej v razlichnyh uslovijah ekspluatacii].Moscow, Transport publ., 1989, 128 p. 14.Gryaznov, M.V., Antropova, E.M., Nikitina, K. E.Recommendations for maintaining the technical readiness of the BelAZ-7547 dump truck fleet of the pit «Little Kuibas» at a high level [Rekomendacii po podderzhaniju tehnicheskoj gotovnosti parka avtosamosvalov BelAZ-7547 kar’era «Malyj Kujbas» na vysokom urovne].Youth. Science. Future: collection of scientific works.Ed.by S. V. Pyhtunova.Iss.8.Magnitogorsk, MSTU n. a.G. I. Nosov, 2008, pp.207-208. 15.Gryaznov, M.V., Shaydulin, F.G., Semenov, V. A.Calculation of differentiated standards of TAR at service maintenance of open-pit dump trucks [Raschet differencirovannyh normativov KTG pri servisnom obsluzhivanii kar’ernyh avtosamosvalov].Avtotransportnoe predprijatie, 2009, Iss.2, pp.44-47. 16.Kurganov, V.M., Gryaznov, M. V. How to Increase Technical Availability Rate for Vehicle Fleet? World of Transport and Transportation, Vol.9, 2011, Iss.3, pp.106-117. 17.Kurganov, V.M., Gryaznov, M. V. Provision of reliability in the system of transportation and production management in road transport: Monograph [Obespechenie nadezhnosti v sisteme upravlaniya perevozkami I proizvodstvom na avtomobil’nom transporte: Monografiya].Magnitogorsk, Dom pechati publ., 2012, pp.26-48. 18.Anistratov, K. Yu., Borshch-Komponietz, L. V.Research of performance of open-pit dump trucks for substantiation of fleet structure and norms of motor transport service hours [Issledovanie pokazatelej raboty kar’ernyh samosvalov dlja obosnovanija struktury parka i norm vyrabotki avtotransporta].Gornaja promyshlennost’, 2011, Iss.4, pp.38-49. 19.Anistratov, K. Yu., Gradusov, M.S., Stremilov, V. Ya., Teterin, M. V. 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Yu.Operation of lifting, transport, construction and road machines: Textbook [Ekspluatacija pod’emno-transportnyh, stroitel’nyh i dorozhnyh mashin: Uchebnik].Moscow, Akademia publ., 2007, 512 p. 23.Spirin, I. V. Organization and management of passenger road transportation: Textbook [Organizacija i upravlenie passazhirskimi avtomobil’nymi perevozkami: Uchebnik].5th ed., rev.Moscow, Academia publ., 2010, 400 p. 24.Turevsky, I. S. Road transportation: educational guide [Avtomobil’nye perevozki: ucheb. posobie].Moscow, Forum; Infra-M, 2008, 224 p. 25.Velmozhin, A.V., Gudkov, V.A., Mirotin, L.B., Kulikov, A. V. Freight road transportation: textbook for universities [Gruzovye avtomobil’nye perevozki: uchebnik dlja vuzov].Moscow, Gorjachaja linija - Telekom, 2006, 560 p. 26.Gorev, A. E. Freight road transportation: educational guide [Gruzovye avtomobil’nye perevozki: Ucheb. posobie].5th ed., rev.Moscow, Academia publ., 2008, 288 p. 27.Chubenko, E. F. The main performance indicators of vehicles of freight road transport [Osnovnye pokazateli raboty podvizhnogo sostava gruzovogo avtomobil’nogo transporta].Vestnik Vladivostokskogo gosudarstvennogo universiteta ekonomiki i servisa, 2011, Iss.2, pp.77-80. 28.Bachurin, A. A. Planning and forecasting of activities of road transport organizations: educational guide [Planirovanie i prognozirovanie dejatel’nosti avtotransportnyh organizacij: Ucheb. posobie].Moscow, Academia publ., 2011, 272 p. 29.Gryaznov, M.V., Krupnov, A. M. Search of labor productivity reserves of maintenance personnel of the TSAGA LLC «Autotransportnoe upravlenie» [Poisk rezervov proizvoditel’nosti truda remontnogo personala CRGA OOO «Avtotransportnoe upravlenie»].Vestnik MGTU im. G. I. Nosova,2007, Iss.2, pp.93-94. 30.Gryaznov, M.V., Tverdokhlebov, B.A., Nikitina, K. E.Organization of service maintenance of dump trucks in the conditions of ODE of OJSC MMK [Organizacija servisnogo obsluzhivanija avtosamosvalov v uslovijah GOP OAO «MMK»].Mining, processing and application of natural stone: collection of scientific works on the proceedings of international scientific-technical conference.Iss.10, Magnitogorsk, MSTU publ., 2010, pp.172-180. 31.Kurganov, V.M., Gryaznov, M. V. Management of reliability of transport systems and processes of road transportation: Monograph [Upravlenie nadezhnost’ju transportnyh sistem i processov avtomobil’nyh perevozok: Monografija].Magnitogorsk, Dom pechati publ., 2013, 318 p.Текст аннотации на англ. языке и полный текст статьи на англ. языке находится в прилагаемом файле ПДФ (англ. версия следует после русской версии).Обоснован способ достижения баланса интересов заказчика и исполнителя работ по сервисному обслуживанию автомобилей, который стал возможен на основе дифференциации договорной величины коэффициента технической готовности. Предложено в методике расчёта коэффициента технической готовности учитывать увеличение общего количества и суммарной трудоёмкости ремонтных воздействий за календарный период по мере старения автопарка. Преимущества предлагаемых рекомендаций показаны на примере сервисного обслуживания карьерных автосамосвалов крупного металлургического предприятия

Comparative density-functional LCAO and plane-wave calculations of LaMnO3 surfaces

We compare two approaches to the atomic, electronic, and magnetic structures of LaMnO3 bulk and the (001), (110) surfaces—hybrid B3PW with optimized LCAO basis set (CRYSTAL-2003 code) and GGA-PW91 with plane-wave basis set (VASP 4.6 code). Combining our calculations with those available in the literature, we demonstrate that combination of nonlocal exchange and correlation used in hybrid functionals allows to reproduce the experimental magnetic coupling constants Jab and Jc as well as the optical gap. Surface calculations performed by both methods using slab models show that the antiferromagnetic (AF) and ferromagnetic (FM) (001) surfaces have lower surface energies than the FM (110) surface. Both the (001) and (110) surfaces reveal considerable atomic relaxations, up to the fourth plane from the surface, which reduce the surface energy by about a factor of 2, being typically one order of magnitude larger than the energy difference between different magnetic structures. The calculated (Mulliken and Bader) effective atomic charges and the electron density maps indicate a considerable reduction of the Mn and O atom ionicity on the surface

Quantum oscillations of nitrogen atoms in uranium nitride

The vibrational excitations of crystalline solids corresponding to acoustic or optic one phonon modes appear as sharp features in measurements such as neutron spectroscopy. In contrast, many-phonon excitations generally produce a complicated, weak, and featureless response. Here we present time-of-flight neutron scattering measurements for the binary solid uranium nitride (UN), showing well-defined, equally-spaced, high energy vibrational modes in addition to the usual phonons. The spectrum is that of a single atom, isotropic quantum harmonic oscillator and characterizes independent motions of light nitrogen atoms, each found in an octahedral cage of heavy uranium atoms. This is an unexpected and beautiful experimental realization of one of the fundamental, exactly-solvable problems in quantum mechanics. There are also practical implications, as the oscillator modes must be accounted for in the design of generation IV nuclear reactors that plan to use UN as a fuel.Comment: 25 pages, 10 figures, submitted to Nature Communications, supplementary information adde