V.V. Yarmolyuk1, A.M. Kozlovsky1, M.I. Kuzmin2 1Institute of Geology of Ore Deposits, Petrography, Mineralogy, and Geochemistry, Russian Academy of Sciences, Staromonetnyi per. 35, Moscow, 119017, Russia 2A.P. Vinogradov Institute of Geochemistry, Siberian Branch of the Russian Academy of Sciences, ul. Favorskogo 1a, Irkutsk, 664033, Russia
Keywords: Батолиты, рифтовые зоны, изотопная геология, мантийные плюмы, Batholiths, rift zones, isotope geology, mantle plumes
Subsection: GEOTECTONICS
In the Late Paleozoic-Early Mesozoic, the Central Asian Rift System formed in the southern framing of the Siberian Craton. It has a specific structure owing to zoned magmatic areas comprising the largest world’s batholiths (Angara-Vitim, Khangai, and Khentei) in the core and coeval rift zones on the periphery. By the example of the Khangai batholith, which is the core of the Hangayn zoned magmatic area, we have demonstrated that the batholith granites are a specific class of anorogenic granitoids. Each batholith is composed of nearly coeval rocks of widely varying compositions, from low-alkali to subalkalic and alkaline and from mafic to ultrafelsic. The geochemical and isotopic characteristics of rocks of the Khangai batholith are intermediate between the host continental crust and the juvenile mantle source. The melts from this mantle source formed lava sequences on the rift periphery of the batholith and were also manifested in its core as synplutonic mafic intrusions. The isotope-geochemical characteristics of the batholith granitoids evidence that mantle magmas took part in the formation of granite melts. With regard to the volume of the batholith rocks (~1 mln km3), the Khangai zoned magmatic area can be considered a silicic large igneous province, whose formation was controlled by a localized source of material and heat, i.e., mantle plume. We propose a model relating the composition, structure, and geologic position of batholiths to the impact of mantle plumes on the lithosphere of a folded area. The model assumes that mantle melts intruded into the base of crust by the underplating mechanism or formed underlayers, caused crustal anatexis, and were mixed with anatectic melts. The geochemical and isotopic characteristics of the resulted magmatic products were intermediate between the parameters typical of the convergent boundaries of lithospheric plates and those characteristic for intraplate environments.
L.I. Lobkovsky
Shirshov Institute of Oceanology, Russian Academy of Sciences, Nakhimovskii pr. 36, Moscow, 117997, Russia
Keywords: Постулаты тектоники плит, теорема Эйлера, деформируемые плиты, эволюция Арктики и Северо-Восточной Азии в мелу и кайнозое, верхнемантийная конвекция, сопряженная с субдукцией, Postulates of plate tectonics, Euler’s theorem, deformable plates, Cretaceous and Cenozoic evolution of the Arctic and Northeast Asia, subduction-induced upper mantle convection
Subsection: GEOTECTONICS
The difficulties and contradictions of the classical concept of plate tectonics are discussed. It was shown the postulate of rigid plates and Euler’s theorem on the motion of rigid body with one fixed point, which is the basis of the kinematic description of plate tectonics, cannot be universally applied, e.g., to the analysis of Cretaceous reconstructions of the North Atlantic and Arctic. The second postulate of the existence of lithosphere as separate and distinct tectonic plates, which is equivalent to the assumption on the continuity of all plate boundaries, is not satisfied. This study provides a generalization of the theory of classical plate tectonics, in which plates are treated as deformable bodies, the concept of deformable plate tectonics. The study also discusses a new regional geodynamic model for the Cretaceous and Cenozoic evolution of lithosphere beneath Arctic and Northeastern Asia. The model is based on the assumption of a laterally extended convection cell in the upper mantle driven by a conveyor-belt-like process of subduction of the Pacific plate. The proposed model provides a physically sound explanation for the standard tectonomagmatic processes, such as island arc roll-back and opening of back-arc basins, formation of continental rift zones and igneous provinces at great distances (over 1000 km) from subduction zones, etc.
Yu.L. Rebetsky1, N.A. Sycheva2, V.N. Sychev2, S.I. Kuzikov2, A.V. Marinin1 1Schmidt Institute of Physics of the Earth, Russian Academy of Sciences, ul. B.Gruzinskaya 10, Moscow, 123995 Russia 2Scientific Station of the Russian Academy of Sciences, Bishkek 49, Bishkek, 720042, Kyrgyzstan
Keywords: Тектонические напряжения, механизмы очагов землетрясений, геодинамический режим, внутриконтинентальный ороген, Tectonic stresses, earthquake focal mechanisms, geodynamic regime, intracontinental orogen
Subsection: GEOTECTONICS
In this study we present a detailed analysis of natural stresses in the Northern Tien Shan crust averaged in a window of 10-15 km obtained from seismological data of the local KNET network. The transformation of focal mechanism data into the parameters of the stress tensor was based on the method of cataclastic analysis of rupture dislocations elaborated by Yu.L. Rebetsky (Institute of Physic of the Earth, Moscow). The results, including the orientation of the principal stress axes and the reduced stresses, are presented for four depth layers. It was shown that the central part of the study area is dominated by horizontal compression, while multiple domains characterized by horizontal shear and superimposed compression or pure horizontal shear are also present (uppermost layers in the eastern part of the Chuya depression, Suusamyr depression and adjoining regions, in the central part of the Kyrgyz Range). There are also several large domains of high and low effective confining pressure, which defines the corresponding deviator stress, according to the Coulomb-Mohr law. It was shown that relatively strong earthquakes are correlated with zones with low levels of effective pressure where the ruptures are characterized by lower resistance to brittle fracturing, i.e., Coulomb friction stresses. It was also shown that a distinct segment of the ~60 km E-W striking fault on the northern slope of the Kyrgyz Range generates a uniform distribution of stresses, corresponding to a dextral slip along of its edges.
S.V. Zinoviev1,2 1V.S. Sobolev Institute of Geology and Mineralogy, Siberian Branch of the Russian Academy of Sciences, pr. Akademika Koptyuga 3, Novosibirsk, 630090, Russia 2Novosibirsk State University, ul. Pirogova 2, Novosibirsk, 630090, Russia
Keywords: Динамометаморфизм, зоны смятия, сдвиговые зоны, тектониты, рудоконцентрация, Рудный Алтай, Dynamometamorphism, crush zones, shear zones, tectonites, ore concentration, Rudny Altai
Subsection: GEOTECTONICS
Dynamometamorphic lithologic transformations of ores and ore-hosting rocks are substantiated by the example of the Tishinka deposit and the upper beds of the Ridder-Sokol’noe deposit in Rudny Altai. The lenticular and lenticular-banded morphology of orebodies in the deposits is due to the in situ redeposition of ore substance in the form of bodies oriented concordantly with the direction of the maximum tangential stresses and, correspondingly, the general strike of the deformation-metamorphic structures. It is shown that dynamometamorphism is not only the structure- and rock-forming factor but also plays a great role in the concentration and localization of ores, favoring the formation of rich ore deposits in zones of intense deformations and structural and geochemical transformations. The age of the main phases of dynamometamorphic impact and the time of formation of the deposit orebodies are estimated. For the Tishinka deposit, it is 294-301 and 279-288 Ma (Early Permian), and for the lenticular orebodies of the upper beds of the Ridder-Sokol’noe deposit, ~307 Ma (Late Carboniferous).
a:2:{s:4:"TYPE";s:4:"HTML";s:4:"TEXT";s:162:"S.V. Malyshev1, A.K. Khudoley1, A.V. Prokopiev2, V.B. Ershova1, G.G. Kazakova3, L.B. Terent’eva4";} 1Institute of Earth Sciences, St. Petersburg State University, Universitetskaya nab. 7/9, St. Petersburg, 199034, Russia 2Diamond and Precious Metal Geology Institute, Siberian Branch of the Russian Academy of Sciences, pr. Lenina 39, Yakutsk, 677007, Russia 3A.P. Karpinsky Russian Geological Research Institute (VSEGEI), Sredny pr. 74, St. Petersburg, 199106, Russia 4Institute of Precambrian Geology and Geochronology, nab. Makarova 2, St. Petersburg, 199034, Russia
Keywords: Сибирский континент, Верхоянская пассивная окраина, Приверхоянский прогиб, карбон, пермь, мезозой, ε, источники сноса, Carboniferous, Permian, Mesozoic, ε, source rocks, Verkhoyansk foreland basin, Verkhoyansk passive margin, Siberian continent
The first Sm-Nd isotope studies of the Carboniferous-Early Cretaceous clastic rocks of the northeastern Siberian Platform have been carried out. Variation in the isotope composition of sediments within this time interval has been determined and interpreted. The high εNd( t ) values for Carboniferous-Permian sediments (from -11 to -2) testify to the large contribution of the products of erosion of island-arc and juvenile complexes localized in the Taimyr-Severnaya Zemlya fold-thrust belt in the Carboniferous. The positive εNd( t ) values for Triassic sandstones suggest erosion of the coeval igneous rocks of the trap association. The Upper Jurassic and, particularly, Cretaceous sediments of the Lena-Anabar depression and Verkhoyansk foreland basin are characterized by extremely negative εNd( t ) values (from -15 to -19), which is evidence for erosion of mature continental crust. The Carboniferous-Triassic complexes of the Verkhoyansk fold-thrust belt, which show higher εNd( t ) values, cannot have been a source of detritus for Cretaceous sandstones. The sediments filling the Verkhoyansk foreland basin accumulated as a result of the decomposition of homogenized distal source rocks with the isotope characteristics of the ancient crust rather than the breakup of the mountain range rising to the east. Salients of the crystalline basement of the Siberian Platform, such as the Aldan Shield, might have been these source provinces.
A.V. Travin1,2,3 1V.S. Sobolev Institute of Geology and Mineralogy, Siberian Branch of the Russian Academy of Sciences, pr. Akademika Koptyuga 3, Novosibirsk, 630090, Russia 2Novosibirsk State University, ul. Pirogova 2, Novosibirsk, 630090, Russia 3Tomsk State University, pr. Lenina 36, Tomsk, 634050, Russia
Keywords: Коллизионный тектогенез, метаморфические деформации, U/Pb, Ar/Ar изотопное датирование
, термохронология, Центральная Азия, Collisional tectogenesis, metamorphic deformations, U-Pb and Ar-Ar dating, thermochronology, Caledonides, Central Asia
The thermochronology of the Early Paleozoic collisional and subduction-collisional systems and blue schist complexes of the Central Asian Orogenic Belt has been reconstructed by the proposed method of total isotope dating. The evolution of these geologic structures is divided into short synchronous stages of active thermal events related to large-scale mantle-crustal magmatism, high-pressure/low-temperature and high-temperature/low-pressure metamorphism, and intense tectonic deformations. The plume activity of different intensities, both in intraoceanic and intracontinental environments, is presumed to be the deep mechanism of synchronization.
S.Yu. Skuzovatov a1, E.V. Sklyarov b c2,3, V.S. Shatsky a d e1,4,5, K.-L. Wang f6, K.V. Kulikova g7, O.V. Zarubina a1 1A.P. Vinogradov Institute of Geochemistry, Siberian Branch of the Russian Academy of Sciences, ul. Favorskogo 1a, Irkutsk, 664033, Russia 2Institute of Earth's Crust, Siberian Branch of the Russian Academy of Sciences, ul. Lermontova 128, Irkutsk, 664033, Russia 3Far Eastern Federal University, ul. Sukhanova 8, Vladivostok, 690950, Russia 4V.S. Sobolev Institute of Geology and Mineralogy, Siberian Branch of the Russian Academy of Sciences, pr. Akademika Koptyuga 3, Novosibirsk, 630090, Russia 5Novosibirsk State University, ul. Pirogova 2, Novosibirsk, 630090, Russia 6Institute of Earth Sciences, Academia Sinica, 128, Academia Road, Sec. 2, Nangang, Taipei, 11529, Taiwan 7Institute of Geology, Komi Science Center, Ural Branch of the Russian Academy of Sciences, ul., Pervomaiskaya 54, Syktyvkar, Russia
Keywords: Центрально-Азиатский складчатый пояс, Южно-Муйский блок, гранулиты, гранатовые пироксениты, циркон, U-Pb-возраст, континентальная субдукция, Granulites, garnet pyroxenites, zircon, U-Pb age, continental subduction, Central Asian Orogenic Belt, South Muya block
High-pressure mafic granulites and garnet pyroxenites occur within the South Muya block as boudins or lenses among metamorphic rocks of the Kindikan Group. Their primary minerals crystallized at 670-750 ºC and 9.5-12.0 kbar. Granulite metamorphism peaked at 630 Ma, according to LA-ICP-MS U-Pb zircon ages. Judging by their major- and trace-element compositions and Hf isotope ratios in zircons, the South Muya granulites were derived from differentiated within-plate basalts, which, in turn, resulted from melting of juvenile mantle source and Meso- or Paleoproterozoic crust. The events of granulite and eclogite metamorphism in the South and North Muya blocks, respectively, were coeval and the two blocks were spatially close to each other at the onset of Late Baikalian subduction and collision events
V.V. Vrublevskii1, O.M. Grinev1, A.E. Izokh2,3,4, A.V. Travin2,3,4 1Tomsk State University, pr. Lenina 36, Tomsk, 634050, Russia 2V.S. Sobolev Institute of Geology and Mineralogy, Siberian Branch of the Russian Academy of Sciences, ul. Pirogova 2, Novosibirsk, 630090, Russia 3Novosibirsk State University, pr. Lenina 36, Tomsk, 634050, Russia 4Tomsk State University
Keywords: Щелочной магматизм, геохимия, геохронология, мантийный плюм, Кузнецкий Алатау, Центрально-Азиатский складчатый пояс, Alkaline magmatism, geochemistry, geochronology, mantle plume, Kuznetsk Alatau, Central Asian Fold Belt
We report the first data on 40Ar/39Ar dating, trace-element geochemistry, and isotope (Nd, Sr, O) composition of the Belaya Gora gabbro-foidolite-foyaite intrusive massif, one of typical representatives of the alkaline province of the northeastern Kuznetsk Alatau. The established age of rock-forming amphibole, ~401-403 Ma, is taken as the time of the pluton formation in the Early Devonian. The distribution and ratios of LILE and HFSE in the rocks suggest that the intrusion took place in the setting of “superposition” of Devonian mantle plume on the Early Paleozoic accretion-collision complexes. Therefore, the source of magmatic products had a heterogeneous composition as a result of mixing of plume material with the substances of suprasubduction and crustal substrates. The mantle component might have been a PREMA + EM combination, which is confirmed by the parameters of the Nd isotope composition (εNd ( T ) ≈ 3.2-4.6; T Nd(DM) ≈ 0.8 Ga) of alkaline rocks. The effects of crustal contamination are reflected in the high ratios of strontium and oxygen isotopes (87Sr/86Sr) T ≈ 0.7046-0.7054; δ18O ≈ 8.5-9.2‰, SMOW).
a:2:{s:4:"TYPE";s:4:"HTML";s:4:"TEXT";s:295:"M.I. Epov1,2, V.I. Molodin3, A.K. Manshtein1, E.V. Balkov1, P.G. Dyad’kov1, G.G. Matasova1, A.Yu. Kazansky3, S.B. Bortnikova1, O.A. Pozdnyakova3, Yu.G. Karin1, D.A. Kuleshov1";} 1A.A. Trofimuk Institute of Petroleum Geology and Geophysics, Siberian Branch of the Russian Academy of Sciences, pr. Akademika Koptyuga 3, Novosibirsk, 630090, Russia 2Novosibirsk State University, ul. Pirogova 2, Novosibirsk, 630090, Russia 3Institute of Archeology and Ethnography, Siberian Branch of the Russian Academy of Sciences, pr. Akademika Lavrent'eva 17, Novosibirsk, 630090, Russia
Keywords: Археология, метод сопротивлений, электромагнитное профилирование, магнитометрия, Archeology, resistivity method, electromagnetic profiling, magnetometry
Subsection: GEOPHYSICS
We present the most informative results of archeological and geophysical field studies of the Baraba forest-steppe over the last three years. The studies were carried out for archeological sites of different types belonging to a wide time interval (~6000 BC-2000 AD). Data on the presence, size, and configuration of archeologic objects were obtained by magnetometry and electrometry. We studied contrast between the magnetic properties of the upper horizon of present-day soil and underlying substratum at archeologic sites of different types and ages. Low contrast reduces the amplitudes of magnetic anomalies above buried ancient structures. It is shown that geoelectric methods are efficient in cases when magnetometry is not.
A.V. Ladynin
Novosibirsk State University, ul. Pirogova 2, Novosibirsk, 630090, Russia
Keywords: Геомагнитное поле, скорость векового хода, флуктуации, периоды флуктуаций, амплитуды флуктуаций, колебания оси диполя и изменение его магнитного момента, Geomagnetic field, secular variation rate, fluctuation, fluctuation period, fluctuation amplitude, nutation of the dipole axis, magnetic dipole moment variation
Subsection: GEOPHYSICS
The secular variation rate (SVR) of geomagnetic-field components (horizontal intensity H , vertical intensity Z , and inclination I) shows two types of fluctuations: with a short period (3 ± 0.15 years) and a long period (10-70 years). The amplitudes of the short-period fluctuations (SPFs) were estimated. The SPFs are uniform throughout the Earth, the Z and I SVR fluctuations are synchronous and have the same phases, and H SVR fluctuations are opposite in phase. Modeling of an eccentric-dipole field with a variable axial-pole latitude has shown that the SPFs in SVR are caused by the nutation of the dipole axis (and by the outer-core current systems responsible for the dipole field). Long-period fluctuations (LPFs) in SVR manifest themselves differently in different regions, and their nature is dominated by the effect of currents in the liquid core near the mantle.
N.O. Kozhevnikov
A.A. Trofimuk Institute of Petroleum Geology and Geophysics, Siberian Branch of the Russian Academy of Sciences, pr. Akademika Koptyuga 3, Novosibirsk, 630090, Russia
Keywords: Метод переходных процессов, горизонтальная петля, выключение тока, ранние времена, длинная линия, обратная задача, TEM surveys, horizontal loop, current turn-off, early times, transmission line, inversion
Subsection: GEOPHYSICS
An ungrounded horizontal loop, a common transmitter type in TEM surveys, makes up a system with distributed parameters with the earth under it. It can be simulated by an equivalent circuit with lumped parameters at late times and/or low frequencies, but at early times commensurate with the period of free current oscillations, the lumped circuit model fails to account for experimental data. At high frequencies and/or early times, the wire, in combination with the underlying earth, forms a transmission line in which current behaves according to the wave equation. This model allows calculating the current at any time and at any loop point with reference to the theory of long transmission lines. At early times, the loop self-responses depend on near-surface resistivity and environment and its primary magnetic field differs from that predicted by the classical theory of TEM surveys. Therefore, inversion of early-time response in terms of the conventional TEM system model is meaningless. However, as illustrated with a loop shunted by a matching resistor, the loop model as a combination of two transmission lines enables the inversion of the early-time current response in terms of the line parameters and near-surface resistivity.
M. A. Anisimova1, A. G. Knyazeva2,3 1Tomsk Polytechnic University, Tomsk, 634050 Russia 2Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences, Tomsk, 634021 Russia 3Tomsk State University, Tomsk, 634050 Russia
Keywords: кислородная резка, математическая модель, режимы резки, распределение температуры, реакция окисления, oxygen cutting, mathematical model, cutting modes, temperature distribution, oxidation reaction
A model for the process of oxygen cutting of a metal plate is proposed which takes into account heating by external and internal heat sources, heat release from the cutting zone and reducing the thickness of the cutting geometry. The model was implemented numerically. It is shown that the model can describe different cutting modes: surface cutting, severing, and cutting in the kinetic and diffusion regimes. From the calculations results, the temperature field was constructed and the effect of the parameters on the thickness of the workpiece and the shape of the cutting edge was studied. The results are qualitatively consistent with experimental data.
B. G. Prokofiev1, V. K. Smolyakov2 1Tomsk State University, Tomsk, 634050 Russia 2Tomsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Tomsk 634021 Russia
Keywords: безгазовое горение, термически сопряженные слои, химическая печка, gasless combustion, thermally coupled layers, chemical furnace
This paper presents the numerical simulation of gasless combustion of a sample as a combination of thermally coupled flat layers consisting of two different chemical compounds, which represent the model of a chemical furnace. The critical combustion conditions are established, depending on the volume ratio of mixtures in the sample or the content of reaction products. The time, velocity, and combustion modes of the layer composition are determined, depending on the volume content of the mixtures, the thickness, and the number of layers. The combustion wave propagation in view of “homogenization” of the sample with layer thickness decreasing at a fixed concentration of the components is considered.
K. O. Sabdenov, M. Erzada
Gumilyov Eurasian National University, Astana, 010008 Kazakhstan
Keywords: горение твердых ракетных топлив, обдув поверхности горения, эрозионный эффект, combustion of solid propellants, blowing of the combustion surface, erosion effect
This paper presents the analysis of different hypotheses and models related to the physical nature of the negative erosion effect. The influence of various factors on the emergence of this effect is estimated, and the most significant of them are mentioned. A system of equations for the study of the negative erosion effect is proposed. The new useful properties of the Bulgakov-Lipanov number are found.
a:2:{s:4:"TYPE";s:4:"TEXT";s:4:"TEXT";s:43:"Yu. V. Kratova, T. A. Khmel’, A. V. Fedorov";}
Khristianovich Institute of Theoretical and Applied Mechanics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 630090
Keywords: численное моделирование, газовзвесь, детонация, дифракция детонационной волны, numerical simulation, gas suspension, detonation, detonation wave diffraction
A problem of expansion of heterogeneous detonation in a suspension of aluminum particles in gaseous oxygen from a circular tube and its propagation in a semi-bounded or unbounded space is studied by numerical methods. The effects of the particle diameter in monodisperse suspensions and of the composition of bidisperse suspensions on detonation propagation regimes are studied. The calculated results are compared with data on heterogeneous detonation of gas suspensions in a plane channel and on gas detonation. The critical values of the channel width and the tube diameter are found to differ by a factor of 2-2.5, as it is also observed in gas detonation. However, the ratio of the critical diameter to the detonation cell size in the case of heterogeneous detonation can be smaller than that in gas mixtures by an order of magnitude.
A. V. Pinaev, I. I. Kochetkov
Lavrentyev Institute of Hydrodynamics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090 Russia
Keywords: взрыв проволочки, плазменный разрядный пузырь, ударная волна, пузырьковая детонация, воспламенение пенистой среды, инициирование газовой смеси, wire explosion, plasma discharge bubble, shock wave, bubble detonation, foam ignition, initiation of gas mixture
It is shown that detonation can be transmitted from a reacting bubble medium into an explosive gas volume located above the interface. Experiments were performed in which bubble detonation was initiated by wire explosion in a gas-liquid medium. The dynamics of the boundary of the gas-liquid medium after the arrival of the bubble detonation wave at it was studied. The distance between the wire and the boundary of the bubble medium was decreased to 1 cm, at which the gas volume was initiated by the hot products from the wire explosion and the discharge plasma. The probability of detonation transmission from the bubble medium to the volume of the gas mixture depending on the depth of immersion of the wire is determined, and the mechanisms of ignition of the explosive gas volume are described.
A. V. Khaneft1,2, V. A. Dolgachev1, A. S. Zverev1,3, A. Yu. Mitrofanov1,3 1Kemerovo State University, Kemerovo, 650043 Russia 2Tomsk Polytechnic University, Tomsk, 634050 Russia 3Yurga Technological Institute, Yurga, 652055 Russia
Keywords: моделирование, поглощающая пленка, лазерный импульс, зажигание, тэн, modeling, absorbing film, laser pulse, ignition, PETN
Numerical modeling of PETN ignition by a copper oxide film absorbing laser radiation has been performed. The calculation results showed the presence of a minimum in the curve of the dynamic delay of PETN ignition by a rectangular laser pulse versus thickness of the absorbing film. This effect is due to the fact that when the film thickness is commensurate with the reciprocal of the absorption coefficient, the amount of heat generated in the thin film due to the multiple reflection of the light flux is proportional to its thickness. Therefore, the smaller the film thickness, the more time is required to heat it to the ignition temperature of PETN. In the case of a thick film, additional energy and time are required to heat its cold part to the ignition temperature of PETN.
A. P. Ershov, A. O. Kashkarov, E. R. Pruuel
Lavrentyev Institute of Hydrodynamics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090 Russia
Keywords: инициирование, детонация, горение, переход горения в детонацию, initiation, detonation, combustion, deflagration-to-detonation transition
This paper compares two methods of near-threshold initiation of a loose-packed PETN charge: by impact of a plate and by injection of an intense flow of hot gases into the powder. Synchrotron diagnostics of material density was used. Both methods lead to the development of detonation in about 10 s, but the nature of initiation differs sharply. Initiation by an impermeable piston involves the formation of a dense plug of compressed material. After some delay, a wave is formed at the front of this plug which initiates chemical reaction and accelerates to normal detonation. For high-enthalpy initiation by a hot gas flow, the compression of the powder is low and the process develops in the gas-permeable material, starting from the stage of rapid convective combustion followed by transition to detonation.
This paper describes the experimental results in the study of detonation transfer in thin layers of a PVV-12M plastic-bonded explosive (90% of RDX and 10% of bond) through solid and perforated partitions. The critical thicknesses of steel or Plexiglas partitions, exceeding which makes detonation transfer impossible, are determined for the explosive layers with a thickness of 2-12 mm. It is shown that shock waves in the plates, which bound the explosive charge, can stay ahead of the initiating shock wave in the passive part of the explosive charge and load the explosive charge from the lateral surface. Thus, the peripheral desensitized layers of the explosives are formed, which reduce the layer thickness of the detonable explosive and complicate the detonation transfer. Detonation transfer through the partitions whose thickness is greater than the critical thickness can be carried out with the use of holes in the partition, closed by thin plates. The plate thicknesses at which detonation propagates through the hole either in forward and reverse directions or in the forward direction only, are determined.
a:2:{s:4:"TYPE";s:4:"TEXT";s:4:"TEXT";s:28:"S. D. Gilev, V. S. Prokop’ev";}
Lavrentyev Institute of Hydrodynamics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090 Russia
Keywords: электросопротивление, электропроводность, медь, ударное сжатие, высокая плотность энергии, высокое давление, electrical resistance, electrical conductivity, copper, shock compression, high energy density, high pressure
The electrical resistance of copper foil under shock compression is measured. The electrical resistance and electrical conductivity are plotted as functions of the shock pressure in the interval up to 20 GPa. These dependences are monotonic and have no visible inflections or singularities. A qualitative dependence of the electrical resistance of the metal on the shock impedance of the material of the block containing the sample is found. A comparison of the data obtained in this study with results of other authors shows that it is important to take into account the block material, the shape and thickness of the sample, and the procedure of determining the state of the sample.
W. Gao, J. Li, Yu. Li, X. Yan, J. Yu, X. Zhang
Dalian University of Technology, Dalian, 116024, China
Keywords: взрыв пыли, наночастицы ПММА, максимальное давление взрыва, индекс дефлаграции, эффект агломерации, dust explosions, nano-PMMA particles, maximum explosion pressure, deflagration index, agglomeration effects
Explosion characteristics of PMMA particles with three different diameters (100 nm, 800 nm, and 30 μm) are studied experimentally. The explosion severity including the maximum explosion pressure and the pressure rise rate of 100-nm PMMA particles significantly exceed those of 800-nm and 30-μm PMMA particles at low concentrations due to a greater specific surface area. However, the explosion severity of 100-nm PMMA particles gradually decreases below that of 800-nm PMMA particles once the dust concentration reaches 250 g/m3 and above because 100-nm PMMA particles are prone to agglomerate, but it is still higher than that of 30-μm PMMA particles. In addition, the maximum explosion pressures increase with increasing concentrations of PMMA particles of all sizes, peaking at 250 g/m3, while they do not change significantly as the concentrations go beyond 500 g/m3. According to the explosion classification based on the deflagration index, nano-PMMA particles indicate a higher explosion risk and more serious explosion severity than those of micro-particles.
A. A. Martynyuk1, V. M. Sidorenkov1, E. V. Doroshchenkova1, E. M. Sidorenkova1, U. G. Zakharov2
a:2:{s:4:"TYPE";s:4:"HTML";s:4:"TEXT";s:331:"1All-Russian Research Institute for Silviculture and Mechanization of Forestry, Institutskaya str., 15, Pushkino, Moscow Oblast, 141202 Russian Federation 2Federal State Unitary Enterprise «Roslesinforg» «Csentrlesproekt», Zavodskaya str. 10, Ivanteyevka, Moscow Oblast, 141280 Russian Federation";}
Keywords: интенсивность лесного хозяйства и лесопользования, зонирование территории, продуктивность лесных экосистем, транспортная доступность, зоны интенсивного лесного хозяйства, forest management and forest use intensity, zoning of the territory, forest ecosystem productivity, transport accessibility, zones of intensive forest management
Over extended periods issues of forest management intensification are important in all aspects of Russian forest sector development. Sufficient research has been done in silviculture, forest planning and forest economics to address forest management intensification targets. Systems of our national territory forest management and forest economics zoning due to specifics of timber processing and forest area infrastructure have been developed. Despite sufficient available experience in sustainable forest management so far intensification issues were addressed due to development of new woodlands without proper consideration of forest regeneration and sustainable forest management operations. It resulted in forest resource depletion and unfavorable substitution of coniferous forests with less valuable softwood ones in considerable territories (especially accessible for transport). The situation is complicated since degree of forest ecosystem changes is higher in territories with high potential productivity. Ongoing changes combined with the present effective forest management system resulted in a situation where development of new woodlands is impossible without heavy investments in road construction; meanwhile road construction is unfeasible due to distances to timber processing facilities. In the meantime, changes in forest legislation, availability of forest lease holding, and promising post-logging forest regeneration technologies generate new opportunities to increase timber volumes due to application of other procedures practically excluding development of virgin woodlands. With regard to above, the Russian territory was zoned on a basis of key factors that define forest management and forest use intensification based on forest ecosystem potential productivity and area transport accessibility. Based on available data with GIS analysis approach (taking into consideration value of various factors) the Russian Federation forest resources have been zoned due to forest management and forest use intensity.
E. E. Timoshok1, Yu. G. Raiskaya2, S. N. Skorohodov1, V. Yu. Sopin2 1Institute for Monitoring of Climatic and Ecological Systems, Russian Academy of Sciences, Siberian Branch, Prospect Akademichesky, 10/3, Tomsk, 634055 Russian Federation 2Tungussky State Nature Reserve, Moskovskaya str., 8, Vanavara village, Evenk Autonomous Okrug, Krasnoyarsk Krai, 648490 Russian Federation
Keywords: редкие и исчезающие виды, орхидные, заповедник «Тунгусский», Южная Эвенкия, rare and endangered species, orchids, Tungussky state nature reserve, southern Evenkia
We provide information on distribution, ecosystems occurrence and density of local populations of 7 rare and endangered species of Orchidaceae family (Orchidaceae Juss.). The species were investigated on representative for the Sountern Evenkia area of state natural reserve ‘Tungussky’. Four of these species (Calypso bulbosa (L.) Oakes, Cypripedium calceolus L., C. macranthon Sw., C. ventricosum Sw) are included to the Red Book of the Russian Federation (2008) and three (Cypripedium guttatum Sw., Dactylorhiza cruenta (O. F. Muell.) Soo, Epipactis helleborine (L.) Grantz) to the Red Book of the Krasnoyarsky Krai (2012). Six of rare and endangered orchid species (except for Cypripedium guttatum) found in the reserve are near the north boundary of their range. Six of the species (except for Dactylorhiza cruenta ) are typical forest plants and occur mostly in herb-shrub story of rare Larix and Pinus-Larix forests with shrub-green moss or low-herb-green moss cover, on warm southern and western slopes. The habitats of Dactylorhiza cruenta are very different from other species. Local populations of the species are located on the narrow coast of the Hushma river, covered with shrub-leguminous meadows and shrub thickets. The density of populations of Calypso bulbosa varies from very low (1 specimen/sq.m.) to dense (19 specimen/sq.m.). The density of Cypripedium calceolus and C. macranthon varies similarly from 1.2 to 6.3 specimen/sq.m. The density of local populations of C. ventricosum is low. It is about 2.5 specimen/sq.m. Long-root species C. guttatum has population density from 11.15 to 78.18 partial scions/sq.m. Epipactis helleborine occurrence is very rare. This species occurs only as singular specimen. The density of populations of Dactylorhiza cruenta is from 4.3 to 9.2 species/sq.m. Despite that most of the rare and endangered Orchid species exist on the boundary of their range, all species found in the reserve are stable, blossom and produce harvest each year and reproduce themselves by seed and/or by vegetative reproduction.
M. E. Pak1, A. S. Ivanitskaya1, L. M. Dvoinina2, I. N. Tretyakova1 1V. N. Sukachev Institute of Forest, Russian Academy of Science, Siberian Branch, Akademgorodok, 50/28, Krasnoyarsk, 660036 Russian Federation 2Siberian Federal University, Prospekt Svobodnyi, 79, Krasnoyarsk, 660041 Russian Federation
Keywords: Larix sibirica, соматический эмбриогенез, эмбриогенные культуры, продуктивность, длительная пролиферация, Larix sibirica, somatic embryogenesis, embryogenic cultures, productivity, long-term proliferation
The study of embryogenic potential of Larix sibirica was conducted using zygotic embryos of trees resistant to larch bud midge as explants. Immature isolated zygotic embryos and megagamethophytes of Larix sibirica were experimentally cultured on AI medium (Tretyakova, 2012). As a result of experiments, 15 proliferative cell lines (Cl) of L. sibirica were obtained from embryo culture. Cls differed in somatic embryo production, more specifically, in embryo quantity, size, and capability to mature, to germinate, and to form viable plantlets. The number of somatic embryos ranged from 2040 to 11103 per 1 gram of fresh weight of embryogenic callus (EC) in young (age up to one year) Cls. The proliferate activity of Cls are maintained during two-six years. Morphogenesis and maturation of somatic embryos are observed 45 days on the medium AI added by ABA. The number of mature somatic embryos ranged from 12 to 1220 per 1 gram of EC. Small somatic embryos of hybrid Cl5 did not mature on AI medium. Different anomalies are observed in the morphogenesis of somatic embryos: destruction of embryo domain development and cytokinesis. The minimum embryo anomalies were observed in Cl4. In this Cl viable embryos are 83.31±3.00 %. The germination of somatic embryo occurred on medium AI hormones and due to elongation of hypocotyls and roots. Somatic seedlings were transferred to soil substrate at the condition of growth-chamber and then to soil at the greenhouse of V. N. Sukachev Institute of Forest SB RAS in 2013. Thus, the collection of embryogenic cell lines of L. sibirica was created. This collection will be used in a plantation forest growing larch in Siberia.
M. A. Kirienko, I. A. Goncharova
V. N. Sukachev Institute of Forest, Russian Academy of Sciences, Siberian Branch, Akademgorodok, 50/28, Krasnoyarsk, 660036 Russian Federation
Keywords: стимуляторы роста, концентрации, грунтовая всхожесть семян, сохранность сеянцев, хвойные, growth stimulants, concentrations, ground seed germination, survival of seedlings
The influence of the growth stimulants with differences in active substance and concentrations on seed germination ability and seedlings safety of Scots pine (Pinus silvestris L.), Siberian larch (Larix sibirica Ledeb.), Siberian spruce (Picea obovata Ledeb.) are studied. Studies have shown the reaction specificity of seed processing by growth stimulants. The increased concentration of Obereg stimulant (7 drops / 500 ml of water) result in most significant positive impact on the seed field germination of Scots pine (at 31 % above control). The seedling safety is 30 % higher than the control at the same stimulant concentration. Seed treatment by stimulant Ekogel at concentrations of 20 ml/1 l of water and 30 ml/1 l of water result in increase of seed germination and seedlings safety. The extremely high concentration of Ekogel (40 ml/1 l of water) authentically decreases as seed germination (on 21 %), and the seedlings safety (on 20 %). Ekogel stimulant is the best for seed germination of Siberian spruce, thus having a significant positive effect at all studied concentrations. Extreme concentrations of Heteroauxin (4 g/1 l of water) also had a positive impact on the seed germination and seedling safety (20 and 15 % above the control respectively). Seed treatment of Siberian larch by a Novosil stimulant of high concentration (10 drops/1 l of water) and Obereg stimulant (7 drops / 500 ml water) has led to an increase in seed germination compared to controls at 26 and 25 % respectively. At the same concentrations of growth stimulants the highest seedlings safety (25 and 24 % above the control respectively) was observed. Seed treatment by Ekogel stimulant at a concentration of 10 ml/1 l of water has led to a high seed germination ability and seedling safety. Higher concentrations of Ekogel stimulant (30 ml/1 liter of water and 40 ml/1 l of water) significantly inhibit seed germination and reduce the seedling safety.
E. O. Filimonova, E. E. Timoshok
Institute for Monitoring of Climatic and Ecological Systems, Russian Academy of Sciences, Siberian Branch, Prospect Akademichesky, 10/3, Tomsk, 634055 Russian Federation
Keywords: кедр сибирский, шишки, семена, Северо-Чуйский хребет, Алтай, Siberian stone pine, cones, seeds, Severo-Chuisky range, Altai
We studied the cones of Siberian stone pine (Pinus sibirica Du Tour) at its treeline in the forest tundra ecotone in the Severo-Chuisky Range, the Altai Mountains, Russia. We have registered length, diameter and form of apophysis, the number of sterile and fertile scales in the cones, the number of ovules and the number of seeds, including developed and underdeveloped seeds, and the developed seeds/ovules ratio. The cones and seeds are produced below 2350 m a. s. l under arid conditions (east-south-eastern slope) and below 2390 m a. s. l. under more humid conditions (west-north-western slope). These altitudes are reproductive line of Siberian stone pine. The predominant forms of the cones near this line are cone-like, spherical and cylindrical. Apophyses are mostly tuberous, hook-like and flat. The most (50%) of the sampled cones have the cylindrical form. The number of ovules varied from 84.6 to 102.4 per cone, the number of seeds were from 76.7 to 98.9 per cone, and the developed seeds were 74.5 to 95.7 per cone. The lowest proportion of developed seeds was registered for cones sampled on arid east-south-eastern slope in 2011. The cones with tuberous apophysis have the highest number of seeds (up to 103.6-110 per cone under more humid and 87.3-104.4 per cone under more arid conditions). Cones gathered at 2235-2390 m a. s. l. have low presence of underdeveloped seeds (1.0 to 3.2 %) and high developed seeds/ovules ratio (87.2 to 93.7 %).
A. V. Gurov1, D. L. Grodnitsky2
a:2:{s:4:"TYPE";s:4:"HTML";s:4:"TEXT";s:327:"1V. N. Sukachev Institute of Forest, Russian Academy of Sciences, Siberian Branch, Akademgorodok, 50/28, Krasnoyarsk, 660036 Russian Federation 2Krasnoyarsk Territorial Institute for Teachers’ Postgraduate Education and Professional Retraining, Matrosov str., 19, Krasnoyarsk, 660079 Russian Federation";}
Keywords: тли хвойных пород, фауна, пищевое предпочтение, Приенисейская Сибирь, conifer aphids, fauna, feeding preference, Yenisei river basin, Siberia
The paper reports on new and previously not well-known data on insufficiently studied fauna of aphids living on coniferous trees in Central Siberia of the basin of Yenisei river. This region is the extensive transect of latitudinal geographic zones from semi-desert in the South to the arctic deserts in the North. That is why this region is very peculiar. This is the reason for insufficient study of regional entomological fauna. Aphids (Homoptera: Aphidoidea) are a very taxonomically and ecologically heterogeneous group of insects. The aphids living on conifer trees are not studied completely on the territory of Yenisei basin. Due to this, the studying of not well-known and economically important aphids is actual. For example, the insufficient study of regional aphids is confirmed by the fact, that during three weeks only of the work for INTAS-94-0930 Project two new aphid species were found and described on this territory. Also, the new species of family Mindaridae, which was described in Mongolia in 1980, was found in Siberia for the first time. These finds indicate the real possibility to describe an interesting conifer aphid complex in the absolutely unstudied forested territory between Angara and Lower Tunguska rivers. Geographical location, dates of collection and feeding preferences of different species are described. A general review of Yenisei basin Siberian aphid fauna is suggested for the first time ever.
V. A. Nechaev1, A. A. Nechaev2 1Institute of Biology and Soil Science, Russian Academy of Sciences, Far Eastern Branch, Prospekt 100 let Vladivostoku, 159, Vladivostok, 690022 Russian Federation 2Far East Forestry Research Institute, Volochaevskaya str., 71, Khabarovsk, 680020 Russian Federation
Keywords: птицы-карпофаги, бархат Phellodendron Rupr, участие птиц в диссеминации растений, Дальний Восток России, carpophagous birds, cork-tree - Phellodendron Rupr, bird participation in plant dissemination, Russian Far East
Based on the results of the long-term investigation, carried out in the Russian Far East (Primorye and Khabarovsk Territories, Amur and Sakhalin regions), and published data about bird ecology, the actual material about the birds feeding seeds and berries of the Amur cork-tree, Phellodendron amurense Rupr. and Sakhalin cork-tree, Ph. sachalinensis (Fr. Schmidt) Sarg., is given in the article. It has been found 43 carpophagous bird species from 15 families and 5 orders. The cork-tree berries, small roundish juicy fruits with little stones, are eaten by the birds of 40 species from 13 families; basically by Grey-headed Woodpecker - Picus canus, Azure-winged Magpies - Cyanopica cyanus, Bohemian and Japanaese Waxwings - Bombycilla garrulus and B. japonica, Thrushes: Pale Thrush - Turdus pallidus, Eyebrowed Thrush - Turdus obscurus, Grey-backed Thrush - T. hortulorum, Naumann’s Thrush - T. naumanni, and Dusky Thrush - T. eunomus, Eurasian Nuthatch - Sitta europaea, Pallas’s Rose Finch - Carpodacus roseus. The secondary birds - 16 species. On the Sakhalin isl. the Sakhalin cork-tree, Ph. sachalinensis berries are eaten by the birds of 33 species from 12 families, on the South Kuriles (Kunashir isl.) - by the birds of 28 species from 11 families. On Sakhalin the berries are eaten basically by the Waxwings (2 species), Dusky and Brown-headed - Turdus chrysolaus - Thrushes, Eurasian Nuthatch, Pallas’s Rose Finch; and secondary birds - 12 species. There are 5 species of the primary birds and 8 species of the secondary birds on the Kunashir isl. A participation of the birds in the dissemination of the cork-tree, Phellodendron Rupr., during seasonal migrations in winter and autumn has been considered. The active birds in the seed distribution are Grey-headed Woodpecker, Azure-winged Magpies, Waxwings, Thrushes and others; while they are eating the berries, the seeds are not damaged in the gastrointestinal tract and pushed with the excrements outside. In addition, Eurasian Nuthatches and Tits actively distribute the seeds, making stocks under the tree bark and in the semihollows. The passive agents of dissemination are Hazel Grouse - Tetrastes bonasia, Common Pheasant - Phasianus colchicus, Great Spotted Woodpeckers - Dendrocopos major, Oriental Tutle Doves - Streptopelia orientalis, Pallas’s Rose Finches, Hawfinches - Coccothraustes coccothraustes and some others, who can crack hard seed peel by the peckers, but some part of the seed peels retain undamaged in the gastrointestinal tract and is pushed outside. The main role in the cork-tree dissemination belongs to the migrants and wintering birds - woodpeckers, azure-winged magpies, thrushes and waxwings, distributing seeds on the feeding places and transferring them on the different distances from the areas of the plant growing.
I. A. Fedorov, Yu. N. Zhuravlev, E. A. Kiseleva
Kemerovo State University, Kemerovo, Russia
Keywords: органические азиды, дисперсионные силы, теория функционала плотности, уравнение состояния, давление, электронное строение, химическая связь, скорость детонации, organic azides, dispersion forces, density functional theory, equation of state, pressure, electronic structure, chemical bond, detonation rate
Within density functional theory with regard to the dispersion interaction the crystal structure parameters of hydrogen azide are determined. The pressure effect on its structural and electronic properties is studied in the range of 0-10 GPa. By means of the Vinet equation of state the bulk modulus of compression is found to be 9.26 GPa. It is shown that with an increase in the pressure molecules approach each other in molecular layers and this is accompanied by an increase in the total electron density contours, which means the principal possibility for polymerization. The external pressure of 10 GPa leads to the broadening of the upper valence energy bands and a decrease in the band gap from 6.14 eV to 5.51 eV.
Three possible models of the ordered arrangement of B, C, and N atoms in chalcopyrite sublattices are considered. Crystal lattice parameters are obtained from the first principles, band spectra are calculated, and the role of B, C, and N atoms in the formation of chemical bonds and the valence band in the B2CN, BC2N, and BCN2 crystals is revealed.
K. V. Simon, A. V. Tulub
St. Petersburg State University, St. Petersburg, Russia
Keywords: структура гемма, неэмпирические расчеты, O/NO химия, hemaglobineа structure, non-empirical calculations, O/NO chemistry
Electronic characteristics of trHbN hemoglobin whose composition contains the (ONOO) group with the structure close to the structure of 1) peroxynitrite and 2) a nitrate anion in the gas phase are calculated. Electron correlation is considered by the multiconfigurational self-consistent field (MCSCF) method during the optimization of the geometry of the whole structure. Localized molecular orbitals (MOs) are used as starting ones. In the wave function of the MCSCF method two complete active subspaces (CASs) are set. These are the subspace of iron atom 3 d orbitals and the subspace describing chemical bonds in peroxynitrite (bonding and antibonding MOs plus the orbital of one lone pair on the O2 moiety. The composition of the system involves two water molecules. The peroxynitrite structure is considered in two different spin states that correspond to the singlet and triplet states of this anion in the gas phase where the vibrational spectrum is characterized by frequencies of about (70-30) cm-1. The protective reaction of the active center of the tubercule bacillus is discussed.
G. B. Guseva, E. V. Antina, A. A. Ksenofontov, E. N. Nuraneeva
Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia
Keywords: дипирринаты, комплексы, молекулярная структура, геометрические характеристики, теория функционала электронной плотности, dipyrrinates, complexes, molecular structure, geometric characteristics, density functional theory
The geometric parameters of the molecular structures of 4-monoiododipyrrine, 4,4′- and 5,5′-dibromodipyrrine complexes with zinc(II) and boron(III) of the composition [ZnL2] and [BF2L] respectively are determined at the M06 and B3LYP levels of density functional theory with the Def2-SVP basis set. The lengths of Zn-N, B-N, and B-F coordination bonds, N-X-N, F-B-F, C-C-C bond angles, the dihedral angles between the planes of pyrrole rings in the dipyrrine ligand, dipyrrine planes in [ZnL2], dipyrrine core and the plane passing through the atoms of the BF2 group are optimized. The effect of structural factors on the geometric parameters and the widths of the HOMO-LUMO energy gap in halogen substituted dipyrrinates is analyzed.
L. Zhang, C.-Y. Zhang, X.-H. Song, B.-Q. Wang, J. Zhang
Shanxi Normal University, Linfen, P. R. of China
Keywords: aluminum-cobalt cluster, geometric structure, relative stability, electronic property, density functional theory
The geometrical structures, relative electronic and magnetic properties of small Al n Co- (1 £ n £ 9) clusters are systematically investigated within the framework of density functional theory at the BPW91 level. The single Co doping can dramatically affect the ground state geometries of the clusters. At the same time, the resulting geometries show that the lowest energy Al n Co- clusters prefer to be three dimensional structures. Here, the relative stabilities are investigated in terms of the calculated average binding energies, fragmentation energies, and second-order energy differences. Moreover, the result of the highest occupied-lowest unoccupied molecular orbital energy gaps indicates that Al6Co- clusters have the highest chemical stability for Al n Co- (1 £ n £ 9) clusters. Furthermore, the natural population analysis reveals that the charges in Al n Co- clusters transfer from the Al frames to the Co atom. Additionally, the analyses of the local and total magnetic moments of the Al n Co- clusters show that the magnetic effect mainly comes from the Co atom.
N. Lu, H. Wang
Shandong Agricultural University, Taian City, Shandong Prov., P.R. China
Keywords: N-N bond cleavage, H atom abstraction, dimerization, protonation, density functional calculation
The reaction mechanism of the N-N bond cleavage in Ta(IV) hydrazido and hydrazidium complexes is studied using density functional theory. The N-N bond cleavage in Ta(IV) hydrazidium generates formal Ta(IV) nitridyl. The N-N bond cleavage in Ta(V) hydrazido gives terminal Ta(V) nitrido species. In the tetrahydrofuran solvent, terminal Ta(V) nitrido dimerizes through a one-step direct pathway leading to the [Ta(V),Ta(V)] bis(m-nitrido) product. Two Ta-N bonds form simultaneously between the Ta center of one molecule and the terminal N atom of another. In the toluene solvent, there are two pathways of H atom abstraction and protonation producing mononuclear Ta(V) parent imide. The former consists of three steps originated from formal Ta(IV) nitridyl. The latter is unfavorable with terminal Ta(V) nitrido as the precursor.
A. Li, L. Guo, X. An, N. Liu, Z. Cao, W. Li, X. Zheng, Y. Shi, J. Guo, Y. Xi
Shanxi Normal University, Linfen 041004, China
Keywords: CO oxidation, AlAu cluster, catalytic mechanism
We present density functional calculations of O2 and CO adsorption on an AlAu6 cluster. It is found that in the AlAu6 cluster the active sites would be first occupied by coming O2 rather than CO due to a more negative binding energy of the former. Furthermore, the catalytic mechanisms of CO oxidation in AlAu6 clusters, which are based on a single CO molecule and double CO molecules, are discussed. This investigation reveals that the reaction of a single CO molecule with the AlAu6O2 complex has the lowest activation barrier (0.27 eV), which is 0.51 eV lower than that of the pure cluster. For the AlAu6O2(CO)2 complex, due to the structural distortion of the AlAu6 cluster, the activation barrier of the determination rate is higher by 0.53 eV than that of the AlAu6O2CO complex, which shows that the cooperation effect of the second CO molecule can go against CO oxidation. For the Al@Au6O2(CO)2 complex, the activation barrier of the determination rate is lower by 0.07 eV than the path of one CO molecule, which demonstrates that the cooperation effect of the second CO molecule can prompt CO oxidation.
Density functional theory (DFT) levels are employed to calculate the vibrational frequencies and geometrical data of b-diketones. We evaluate the relative performance of the different levels by comparing theoretical results to experimental values. The applied DFT levels in this work are B3LYP, BLYP, B3P86, B3PW91, BPW91, G96LYP, BP86, and G96PW91 with the standard 6-31G, 6-31G*, 6-31G**, 6-31+G**, 6-31++G**, 6-311G**, 6-311++G** basis sets. The best results are obtained at the B3LYP, B3PW91, and B3P86 levels.
U.A. Soliman
Al Azhar University, Nasr City, Cairo, Egypt
Keywords: 1,3-dimethyluracil, normal coordinate analysis, vibrational frequencies, ab initio calculation, internal rotation barriers
The molecular structure of 1,3-dimethyluracil (C6H8N2O2; 1,3-DMU) is studied theoretically and experimentally using Gaussian 98 calculations and different spectroscopic techniques. The vibrational spectrum for 1,3-DMU in the solid phase is recorded in the IR range 4000-400 cm-1. Initially, in order to get the most stable structure, twelve structures were proposed for the titled compound as a result of the internal rotation of CH3 around C-N bonds and keto-enol tautomerism. The single point energy and frequency calculations are obtained by MP2 (Full) and DFT/B3LYP methods with the 6-31G( d ) basis set using the Gaussian 98 computation package. After the complete relaxation of twelve isolated isomers, the ( diketo ) tautomer was the only favored structure owing to its low energy relative to the other isomers and the prediction of real frequencies. This interpretation is supported by the recorded infrared spectrum that shows the presence of only the diketo tautomer. Aided by the normal coordinate analysis and potential energy distributions, a confident vibrational assignment of the fundamental frequencies is calculated. The results are discussed herein and compared with similar molecules whenever possible.
N. S. Nesterov1, I. I. Simentsova1, V. F. Yudanov1, O. N. Martyanov1,2 1Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia 2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: сверхкритические флюиды, ФМР, гетерогенные катализаторы процесса ФишераТропша, восстановление, in situ, supercritical fluids, FMR, heterogeneous catalysts for the FischerTropsch process, reduction, in situ
An in situ comparative study of the reduction of Co-containing catalysts for the Fischer-Tropsch process in hydrogen and supercritical (SC) isopropanol is performed by ferromagnetic resonance (FMR) spectroscopy. According to the FMR data, the reduction of cobalt-containing oxide particles to metal in hydrogen starts at temperatures of ~360°C, which is substantially lower than a temperature of the formation of metal particles of the active phase according to powder X-ray diffraction and differential thermogravimetry data ( Т ~ 450°C). In SC isopropanol, the reduction to Co metal occurs at lower temperatures ( T ~ 245°C) as compared with the reduction temperature for these catalysts in hydrogen. It is shown that the reduction in SC isopropanol can lead to the formation of superparamagnetic Co nanoparticles with a narrow particle size distribution.
N. I. Giricheva1, G. V. Girichev2, V. M. Petrov1 1Ivanovo State University, Ivanovo, Russia 2Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
Keywords: масс-спектр, молекулярная структура, производные нафталинсульфокислоты, нафталинсульфонилхлориды, нафталинсульфонилфторид, нафталинсульфонамиды, пути фрагментации, mass spectrum, molecular structure, naphthalenesulfonic acid derivatives, naphthalenesulfonyl chlorides, naphthalenesulfonyl fluoride, naphthalenesulfonamides, fragmentation paths
By mass spectrometry it is found that naphthalene, 1-naphthalenesulfonyl chloride, 2-naphthalenesulfonyl fluoride, 2-naphthalenesulfonyl chloride, 1,5-naphthalenedisulfonyl chloride, 1-naphthalenesulfonamide, and 2-naphthalenesulfonamide evaporate congruently on heating and their saturated vapor is presented by the corresponding monomeric molecular forms. The relationship is established between the character of the fragmentation of molecules during electron ionization and the specific features of their geometric and electronic structures.
S. V. Shevkunov
Peter the Great St. Petersburg Polytechnic University, St.Petersburg, Russia
Keywords: гидратация ионов, структура гидратной оболочки, наноструктуры, супрамолекулярные структуры, термодинамическая устойчивость молекулярной структуры, компьютерное моделирование на молекулярном уровне, метод Монте-Карло, hydration of ions, hydrate shell structure, nanosized structures, supramolecular structures, thermodynamic stability of a molecular structure, computer simulation at the molecular level, Monte Carlo method
The structure and stability of hydrate shells of singly charged sodium and chlorine ions are studied by computer simulations under the conditions of nanoscopic flat pores with the use of the previously proposed detailed force field model containing polarization interactions, transferring charge effects as well as many-body interactions of covalent type. It is found that the effect of ousting a monatomic ion from its hydration shell, which has previously been observed by independent authors in bulk vapor, is also reproduced persistently in nanoscopic pores. Whereas the ousting of the ion from its hydration shell in bulk vapor is accompanied by the loss of thermodynamic stability of the system and at sufficiently high vapor pressure causes avalanche-like condensation, under the conditions of a nanoscopic pore the thermodynamic stability is retained. The obtained data show that the ousting of the ion from its hydration shell is a universal phenomenon covering the majority, if not all, of monatomic and, possibly, some of molecular ions.