bluuebunny/crossref_metadata_2025 huggingface dataset:
Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green’s function implementation
Authors: Banerjee Samragni , Sokolov Alexander Yu.
Published: December 2019

We present implementation of second- and third-order algebraic diagrammatic construction (ADC) theory for efficient and accurate computations of molecular electron affinities (EA), ionization potentials (IP), and densities of states [EA-/IP-ADC(n), n = 2, 3]. Our work utilizes the non-Dyson formulation of ADC for the single-particle propagator and reports working equations and benchmark results for the EA-ADC(2) and EA-ADC(3) approximations. We describe two algorithms for solving EA-/IP-ADC equations: (i) conventional algorithm that uses iterative diagonalization techniques to compute low-energy EA, IP, and density of states and (ii) Green’s function algorithm (GF-ADC) that solves a system of linear equations to compute density of states directly for a specified spectral region. To assess the accuracy of EA-ADC(2) and EA-ADC(3), we benchmark their performance for a set of atoms, small molecules, and five DNA/RNA nucleobases. As our next step, we demonstrate the efficiency of our GF-ADC implementation by computing core-level K-, L-, and M-shell ionization energies of a zinc atom without introducing the core-valence separation approximation. Finally, we use EA- and IP-ADC methods to compute the bandgaps of equally spaced hydrogen chains Hn with n up to 150, providing their estimates near thermodynamic limit. Our results demonstrate that EA-/IP-ADC(n) (n = 2, 3) methods are efficient and accurate alternatives to widely used electronic structure methods for simulations of electron attachment and ionization properties.
Rotor boundary layer development in a two-stage compressor
Authors: Zou Tengda , Lee Cunbiao
Published: December 2019

This experimental study provides striking examples of the complex flow and turbulence structures resulting from blade–wake and wake–wake interactions in a multistage turbomachine. Particle image velocimetry measurements were performed within the second-stage rotors of a two-stage compressor. The first-stage stator wake is distorted and produces a kink structure in the second-stage rotor blades passage. This kink, also called a turbulent hot spot, with concentrated vorticity, high turbulence levels, and high turbulence kinetic energy, is caused by the interaction between the first-stage rotor wake and the stator wake. A high-speed region and a low-speed region are observed around the turbulent hot spot. The perturbation velocity is counterclockwise around the turbulent hot spot, with a magnitude much larger than that in the wake. The turbulent hot spot is more unstable and active than the wake and, thus, might play a pivotal role in the passage flow. The high turbulence and the negative jet behavior of the wake dominate the interaction between the unsteady wake and the separated boundary layer on the suction surface of the blade. When the upstream wake impinges on the blade, the boundary layer thickness first increases owing to the presence of the negative jet, and a thickened boundary layer region in the form of a turbulent spot is formed because of the high turbulence intensity in the wake. Then, the boundary layer gradually becomes thinner because of the presence of a calmed region that follows the thickened boundary layer region. Finally, the boundary layer gradually thickens again and recovers to separation. Thus, the boundary layer thickness is periodic in a wake passing cycle.
Direct imaging of carrier diffusion length in organic-inorganic perovskites
Authors: Liao Zebing , Xiao Zeqi , Yang Mengmeng , Zhang Menglong , Zhang Yonghui , Gu Huaimin , Jiang Xiaofang , Wang Qisheng , Li Jingbo
Published: December 2019

The carrier diffusion length (LD) is of great relevance to the quantum efficiencies of organic-inorganic perovskites. However, so far there is no direct and noncontact measurement of the carrier diffusion length in this emerging material. Herein, we directly visualize the carrier diffusion length of organic-inorganic perovskites via spatial mapping of photoluminescence. Our results reveal that the carrier diffusion length (LD) is 6.25 μm for three-dimensional FAPbBr3 single crystals. Further, we discover that nonlinear and nonradiative effects can be neglectable during the diffusion process of photogenerated carriers in FAPbBr3 single crystals. In contrast, two-dimensional BA2PbI4 single crystals display shorter LD (2.40 μm) due to the transport barrier from their insulating organic layer. Our work simplifies the complicated operation for carrier diffusion length measurements, which is fundamentally important for technical development and scientific research on organic-inorganic perovskites.
MECHANISMS OF LYSOSOMAL ENZYME RELEASE FROM LEUKOCYTES EXPOSED TO IMMUNE COMPLEXES AND OTHER PARTICLES
Authors: Weissmann Gerald , Zurier Robert B. , Spieler Paul J. , Goldstein Ira M.
Published: December 2019

Human PMN release lysosomal enzymes (ß-glucuronidase, acid phosphatase) when exposed to immune complexes, but do not release cytoplasmic LDH. The cells remain viable, and failure of LDH to appear in supernatants is not due to selective absorption or inactivation. Release of enzymes is not due to platelet contamination and is only partially enhanced by fresh serum. The selective release of lysosomal enzymes after uptake of complexes resembles that induced by inert particles of zymosan, and can be distinguished from the concurrent release of all enzymes after cell death induced by membrane-lytic crystals of MSU. Uptake of complexes, zymosan, or MSU particles is accompanied by concomitant increases in C-1 oxidation of glucose. Although MSU-induced damage can be retarded by the presence of Tris buffer, immune complexes and zymosan selectively release lysosomal hydrolases in the presence or absence of Tris buffer.

Agents which elevate the level, within cells, of cAMP (PGE1, theophylline, 2-CA) and cAMP itself inhibit the selective extrusion of acid hydrolases from leukocytes without affecting the viability of cells. Leukocytes may respond to immune particles by regurgitating a portion of their lysosomal hydrolases during phagocytosis.
IMMUNOREACTANTS IN RHEUMATOID SYNOVIAL EFFUSIONS
Authors: Zvaifler Nathan J.
Published: December 2019

Measurements were made of the IgG in synovial fluid which is synthesized by the intact rheumatoid synovium. In five rheumatoid subjects 12–24% of the IgG present in their synovial fluid was derived from local production. No evidence for local production was found in patients with degenerative arthritis or Reiter's syndrome. It was estimated that as much as 95 mg of IgG was produced by the synovium of a single knee joint daily. Rheumatoid inflammation is associated with the presence of large numbers of white blood cells, predominantly polymorphonuclear, in the articular cavity. Each day as many as one billion white cells enter the articular cavity to participate in this inflammatory response. Factors causing the directed migration of polymorphonuclear leukocytes were found in the majority of rheumatoid effusions studied. The chemotactic activity is, in large part, related to the fifth (C5) and sixth (C6) components of human complement. Physical-chemical techniques indicate that the activity is attributable to C 567 and C5a, a cleavage product of C5. In addition to the presence of preformed chemotactic factors, more than half of the rheumatoid fluids contain an enzyme capable of generating chemotactic activity from the fifth component (C5) of human complement. This information supports the concept that rheumatoid joint inflammation is an example of immune complex disease in which a significant proportion of the immunoreactants are derived from local production.
PROPERTIES OF SYNOVIAL CELLS IN CULTURE
Authors: Smith Carol A.
Published: December 2019

Derangements of synovial membranes and cartilage occur early in the course of rheumatoid arthritis. These important alterations of the joint tissues are probably the in vivo reflections of complicated inflammatory and immunological events. In our laboratory we have been interested in studying alterations of synovial lining cells in rheumatoid arthritis, most recently by the use of serially propagated cultures of these cells. The cellular traits described in such cultures serve to distinguish these synovial cells from other types of human fibroblasts, and several cellular alterations have been found in cultures derived from membranes of rheumatoid arthritic patients. One important finding is increased resistance of cultured rheumatoid cells to infection with rubella and NDV; this and other cellular changes suggest the possibility of an occult virus infection in the rheumatoid cells. Such viral persistence could be theoretically linked with the immunologic aberrations in rheumatoid arthritis, discussed in this symposium.
VIROLOGIC STUDIES IN RHEUMATOID ARTHRITIS AND OTHER CONNECTIVE TISSUE DISEASES
Authors: Phillips Paul E.
Published: December 2019

A total of 187 specimens from 142 subjects with rheumatoid arthritis, systemic lupus erythematosus, other connective tissue diseases, and controls were placed in cell culture. Specimens from 119 of the subjects grew, lasting over 2 yr in several instances. No evidence of virus infection has been found by a variety of sensitive methods, including cell fusion. Other approaches have likewise failed thus far to implicate any virus in the pathogenesis of rheumatoid arthritis.
THE PRODUCTION OF PURPURA BY DERIVATIVES OF PNEUMOCOCCUS
Authors: Reimann Hobart A. , Julianelle Louis A.
Published: December 2019

A study has been made of the variation in number of the blood platelets, and the red and white blood cells of white mice injected with pneumococcus extract. The blood platelets were greatly diminished after the injection, the greatest decrease usually occurring after 24 hours. Purpuric lesions usually developed when the number of blood platelets became less than 500,000 per c.mm. Regeneration of the platelets was accomplished by the 4th to the 9th day but there was an overregeneration and the return to normal did not take place until 2 weeks had elapsed.

The red cells were also greatly reduced in number, but the rate of their destruction and regeneration was somewhat slower than that of the platelets. The leucocytes were slightly if at all influenced by the pneumococcus extract.

Pneumococcus extracts were shown to be thrombolytic and hemolytic. Heat destroyed the activity of both the lysins in vitro. Heated extract produced purpura in mice but did not cause a severe anemia. Extracts adsorbed with either blood platelets or red blood cells showed a marked diminution in their thrombolytic and hemolytic activity in vitro. Such extracts, however, produced purpura as well as severe anemia and thrombopenia in mice.
STUDIES ON THE BACTERIOPHAGE OF D'HERELLE
Authors: Bronfenbrenner J. , Muckenfuss R. S. , Korb C.
Published: December 2019

In VoL xliv, 5, page 614, the third column in Section A of Protocol V should show the death of all of the mice. Two died within 24 hours, two within 48 hours, and the last within 72 hours. The appended diagram giving the correction for this column can be pasted in place on the original protocol.

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PHENOMENON OF LOCAL SKIN REACTIVITY TO BACTERIAL FILTRATES: AN ANTIBODY AUXILIARY TO SERUM NEUTRALIZATION OF MENINGOCOCCUS REACTING FACTORS
Authors: Shwartzman Gregory
Published: December 2019

In Vol. 54, No. 5, November 1, 1931, page 715, first line of fourth column in Table II (under "Anticoli horse serum"), for H60Bl189, read H60Bl188.
THE EFFECTS OF ANAPHYLAXIS, AND OF HISTAMINE, UPON THE CORONARY ARTERIES IN THE ISOLATED HEART
Authors: Andrus E. Cowles , Wilcox Herbert B.
Published: December 2019

Anaphylaxis in the isolated, perfused hearts of cats has been shown to be accompanied by a considerable, though transient, increase in coronary flow. This result is contrasted with that observed in the hearts of guinea pigs and rabbits in which the coronary arteries are constricted during anaphylaxis. Attention is directed to the fact that, in the hearts of these three species, the effects of anaphylaxis and of histamine are qualitatively parallel.

The characteristic anaphylactic response in the isolated hearts of guinea pigs has been evoked: (a) in the organs removed from immune animals, (b) by each of two antigens (horse serum and egg albumen) under conditions of double sensitization, and (c) upon exposure of the hearts of passively sensitized animals to the type-specific polysaccharide of the pneumococcus.

It is evident that, among the effects of anaphylaxis upon smooth muscle in various organs, there must be considered that upon the coronary arteries.
FRACTIONATION OF MAMMALIAN LIVER CELLS BY DIFFERENTIAL CENTRIFUGATION
Authors: Claude Albert
Published: December 2019

Page 52, line 36, for 300µ read 300 mµ, and for 150µ read 150 mµ.

Page 52, line 40, for 50µ read 50 mµ.
APPARENT VIOLATIONS OF THE ALL-OR-NONE LAW IN RELATION TO POTASSIUM IN THE PROTOPLASM
Authors: Osterhout W. J. V.
Published: December 2019

In Vol. 37, No. 6, July 20, 1954, page 814, in the third paragraph, delete the first sentence and insert the following:

This equation gives excellent results with Nitella for example with 0.001 M KCl outside and 0.05 M KCl in the sap we may use concentrations in place of activities in the equation and put as = 0.05 and ao = 0.001. No allowance is made for any change in the concentration of incoming ions due to their combination with carrier molecules since this change would be small and difficult to estimate. If we put U = 73 and V = 1 we obtain P = 97 mv. which is close to the usual observed value.

The expression (73 –1) ÷ (73 + 1) = 0.973.
Osmosis in Cortical Collecting Tubules
Authors: Schafer James A. , Patlak Clifford S. , Andreoli Thomas E.
Published: December 2019

This paper reports a theoretical analysis of osmotic transients and an experimental evaluation both of rapid time resolution of lumen to bath osmosis and of bidirectional steady-state osmosis in isolated rabbit cortical collecting tubules exposed to antidiuretic hormone (ADH). For the case of a membrane in series with unstirred layers, there may be considerable differences between initial and steady-state osmotic flows (i.e., the osmotic transient phenomenon), because the solute concentrations at the interfaces between membrane and unstirred layers may vary with time. A numerical solution of the equation of continuity provided a means for computing these time-dependent values, and, accordingly, the variation of osmotic flow with time for a given set of parameters including: Pf (cm s–1), the osmotic water permeability coefficient, the bulk phase solute concentrations, the unstirred layer thickness on either side of the membrane, and the fractional areas available for volume flow in the unstirred layers. The analyses provide a quantitative frame of reference for evaluating osmotic transients observed in epithelia in series with asymmetrical unstirred layers and indicate that, for such epithelia, Pf determinations from steady-state osmotic flows may result in gross underestimates of osmotic water permeability. In earlier studies, we suggested that the discrepancy between the ADH-dependent values of Pf and PDDw (cm s–1, diffusional water permeability coefficient) was the consequence of cellular constraints to diffusion. In the present experiments, no transients were detectable 20–30 s after initiating ADH-dependent lumen to bath osmosis; and steady-state ADH-dependent osmotic flows from bath to lumen and lumen to bath were linear and symmetrical. An evaluation of these data in terms of the analytical model indicates: First, cellular constraints to diffusion in cortical collecting tubules could be rationalized in terms of a 25-fold reduction in the area of the cell layer available for water transport, possibly due in part to transcellular shunting of osmotic flow; and second, such cellular constraints resulted in relatively small, approximately 15%, underestimates of Pf.
A patterning-free approach for growth of free-standing graphene nanoribbons using step-bunched facets of off-oriented 4H-SiC(0 0 0 1) epilayers
Authors: Shi Yuchen , Zakharov Alexei A , Ivanov Ivan G , Vinogradov Nikolay A , Yazdi G Reza , Syväjärvi Mikael , Yakimova Rositsa , Sun Jianwu
Published: December 2019

The tunable electronic structure of graphene nanoribbons (GNRs) has attracted much attention due to the great potential in nanoscale electronic applications. Most methods to produce GNRs rely on the lithographic process, which suffers from the process-induced disorder in the graphene and scalability issues. Here, we demonstrate a novel approach to directly grow free-standing GNRs on step-bunched facets of off-oriented 4H-SiC epilayers without any patterning or lithography. First, the 4H-SiC epilayers with well-defined bunched steps were intentionally grown on 4 degree off-axis 4H-SiC substrates by the sublimation epitaxy technique. As a result, periodic step facets in-between SiC terraces were obtained. Then, graphene layers were grown on such step-structured 4H-SiC epilayers by thermal decomposition of SiC. Scanning tunneling microscopy (STM) studies reveal that the inclined step facets are about 13–15 nm high and 30–35 nm wide, which gives an incline angle of 23–25 degrees. LEEM and LEED results showed that the terraces are mainly covered by monolayer graphene and the buffer layer underneath it. STM images and the analysis of their Fourier transform patterns suggest that on the facets, in-between terraces, graphene is strongly buckled and appears to be largely decoupled from the surface.
Theory of valley-resolved spectroscopy of a Si triple quantum dot coupled to a microwave resonator
Authors: Russ Maximilian , Péterfalvi Csaba G , Burkard Guido
Published: December 2019

We theoretically study a silicon triple quantum dot (TQD) system coupled to a superconducting microwave resonator. The response signal of an injected probe signal can be used to extract information about the level structure by measuring the transmission and phase shift of the output field. This information can further be used to gain knowledge about the valley splittings and valley phases in the individual dots. Since relevant valley states are typically split by several

, a finite temperature or an applied external bias voltage is required to populate energetically excited states. The theoretical methods in this paper include a capacitor model to fit experimental charging energies, an extended Hubbard model to describe the tunneling dynamics, a rate equation model to find the occupation probabilities, and an input–output model to determine the response signal of the resonator.
Assortativity provides a narrow margin for enhanced cooperation on multilayer networks
Authors: Duh Maja , Gosak Marko , Slavinec Mitja , Perc Matjaž
Published: December 2019

Research at the interface of statistical physics, evolutionary game theory, and network science has in the past two decades significantly improved our understanding of cooperation in structured populations. We know that networks with broad-scale degree distributions favor the emergence of robust cooperative clusters, and that temporal networks might preclude defectors to exploit cooperators, provided the later can sever their bad ties soon enough. In recent years, however, research has shifted from single and isolated networks to multilayer and interdependent networks. This has revealed new paths to cooperation, but also opened up new questions that remain to be answered. We here study how assortativity in connections between two different network layers affects public cooperation. The connections between the two layers determine to what extent payoffs in one network influence the payoffs in the other network. We show that assortative linking between the layers—connecting hubs of one network with the hubs in the other—does enhance cooperation under adverse conditions, but does so with a relatively modest margin in comparison to random matching or disassortative matching between the two layers. We also confirm previous results, showing that the bias in the payoffs in terms of contributions from different layers can help public cooperation to prevail, and in fact more so than the assortativity between layers. These results are robust to variations in the network structure and average degree, and they can be explained well by the distribution of strategies across the networks and by the suppression of individual success levels that is due to the payoff interdependence.
Ultracold polar molecules as qudits
Authors: Sawant Rahul , Blackmore Jacob A , Gregory Philip D , Mur-Petit Jordi , Jaksch Dieter , Aldegunde Jesús , Hutson Jeremy M , Tarbutt M R , Cornish Simon L
Published: December 2019

We discuss how the internal structure of ultracold molecules, trapped in the motional ground state of optical tweezers, can be used to implement qudits. We explore the rotational, fine and hyperfine structure of 40Ca19F and 87Rb133Cs, which are examples of molecules with 2Σ and 1Σ electronic ground states, respectively. In each case we identify a subset of levels within a single rotational manifold suitable to implement a four-level qudit. Quantum gates can be implemented using two-photon microwave transitions via levels in a neighboring rotational manifold. We discuss limitations to the usefulness of molecular qudits, arising from off-resonant excitation and decoherence. As an example, we present a protocol for using a molecular qudit of dimension d = 4 to perform the Deutsch algorithm.
Geneva Mechanism Geometric Resolution
Authors: Escobedo Eduardo Martinez
Published: December 2019

Geneva mechanisms have been used to obtain an output intermittent circular motion by the means of a continuous circular motion. It offers the option of having a rest time with between motions in the output link. This paper is intended to provide the geometric resolution of this mechanisms via number of steps and diameter of output link. The approach is theorical and does not include tolerances for pins, grooves or locking wheels.
Modeling directed self-assembly of nanoparticles under parallel electric fields
Authors: Withers M. O. , Baker E. , Mazilu D. A. , Mazilu I
Published: December 2019

We design and model an experiment to study the effect of electric bias on particle-coverage densities produced during ionic nanoparticle self-assembly. The experiment involves the application of a uniform external electric field parallel to a glass substrate during the self-assembly of silica nanoparticles. We refer to this procedure as directed self-assembly of monolayers (DSAM). In our theoretical analysis, we modify existing cooperative sequential adsorption models to account for diffusion under an applied electric field. We use the mean field approximation to solve for particle-coverage densities. To ascertain the validity of this method, we compare our solutions to Monte Carlo simulations of the system.
Quantum tunneling through two sequential barriers: A simple derivation
Authors: Carrasco Z. , Moreta N. , Pachacama R. , Vacacela Gomez C.
Published: December 2019

In this work, based on the relevant solutions to the Schrodinger equation, we present a simple derivation of one-dimensional quantum tunneling through two successive potential barriers, separated by an intermediate free region. In particular, we hypothesized that the transmission coefficient depends strictly on the number (n) of barriers. This finding has never been discussed previously and need to be confirmed by future experiments.
Modeling of mechanical behavior in additive manufacturing at part scale
Authors: Chen Qiang , Beauchesne Erwan , Arnaudeau Francis , Dahoo Pierre-Richard , Meis Constantin
Published: December 2019

Laser Beam Melting is actually capable of producing parts with reliable mechanical properties. However, efficient production still remains a challenge and high quality numerical simulation is required in order to understand the physical mechanisms involved. Consequently, a macroscopic numerical model at part scale is actually under development for understanding the relationship between different process and material parameters with the mechanical state of final parts such as distortion and residual stress. Classical finite element method is used to solve the coupled thermo-mechanical problem on the whole domain defined by the workpiece, the baseplate and the support structures. At this scale, powder packing is neglected as well as the hydrodynamics behavior within the melt pool. Homogeneous equivalent heat source is used and imposed until several layers below the current deposited layer. Elastoplastic constitutive material law with temperature dependent parameters has been developed.
Small-angle scattering from Apollonian packings using Monte Carlo simulations
Authors: Anitas E M
Published: December 2019

Analytic expressions for form factors of several simple deterministic fractals have been derived in the last years, including mass-, surface-, fat and multi-fractals. Such expressions are very useful for extracting various structural parameters such as the fractal dimensions, lower and upper limits of the fractal, iteration number or the scaling factor. However, for more complex structures such as Apollonian packings (AP), where the fractal symmetry can not be easily exploited, analytic expressions are not available and we have to resort to other methods. Here, we calculate the pair-distance distribution function and small-angle scattering intensity of 3D AP using Monte Carlo simulations, and show that the corresponding fractal dimension is D ≃ 2.46, which is very good agreement with theoretical predictions. Thus, Monte Carlo simulations can be used successfully to characterize complex deterministic systems at nano- and micro-scales.
Finsler geometry modeling of reverse piezoelectric effect in PVDF
Authors: Egorov V I , Maksimova O G , Koibuchi H , Jug G , Bernard C , Chenal J-M , Lame O , Diguet G , Sebald G , Cavaillé J-Y , Takagi T
Published: December 2019

We apply the Finsler geometry (FG) modeling technique to study the electric field-induced strain in ferroelectric polymers. Polyvinylidene difluoride (PVDF) has a negative longitudinal piezoelectric coefficient, which is unusual in ferroelectrics, and therefore the shape changes in this material are hard to predict. We find that the results of Monte Carlo simulations for the FG model are in good agreement with experimental strain-electric field curves of PVDF-based polymers in both longitudinal and transverse directions. This implies that FG modeling is suitable for reproducing the reverse piezoelectric effect in PVDF.
Simulation of the polarization switching in thin ferroelectric films
Authors: Maksimov A V , Baruzdina O S , Maksimova O G , Egorov V I , Baidganov A R
Published: December 2019

To study the polarization switching in thin ferroelectric films, we used a modified three-dimensional Ising model, which takes into account the depolarizing field. The hysteresis curves were calculated as functions of the temperature and the film thickness. The influence of the depolarizing field on the hysteresis curves for thin ferroelectric films was investigated. The dependence of the coercive field on the inverse film thickness wascalculated.
Benchmarking of Adiabatic Quantum Computation models to predict the structure of proteins
Authors: Anaya Alan , Delgado Francisco
Published: December 2019

Proteins’ structure is a challenge in bioinformatics. We revisit the Hidrophobic-Polar (HP) model for Quantum Adiabatic Computation (AQC) formalizing its modeling, together an analysis about its unfeasibility in classical simulation versus quantum processing.
Deformation and Smoothing of Cusp Singularities
Authors: Mumtaz F , Alharbi F H
Published: December 2019

A cusp singularity (CS), is a point at which the slope of a continuous curve changes abruptly in sign and magnitude. A particular type of CS, which is the focus of this paper, is where only the sign of the slope is altered while the magnitude of the slope is unchanged. This type of CSs occur in many natural phenomena such as Kato’s cusp and particular plasmonics. Solving such problems numerically can be challenging because of the discontinuity in the derivatives. In this paper, we present an efficient spectral method incorporated with transformation (mapping) to handle the cusp problem. The transformation is based on functions that are locally odd around all the cusp points. The idea is to transform functions from C0 continuity to CN continuity (N < 1), and then implement a spectral method to solve the mapped problem without any domain decomposition. The final solution is obtained with inverse mapping.
Equivalent temperature concept in laser physics and its correspondence with thermodynamic temperature
Authors: Aloian G A , Mukhankov D M , Kovalenko N V , Ryabushkin O A
Published: December 2019

The concept of the equivalent temperature of the crystal interacting with laser radiation, which was recently introduced in laser physics, is based on the dependence of the crystal sample eigenfrequencies on its temperature. This concept was successfully applied for measurements of low absorption coefficients of different optical materials. In this paper, we present an accurate identification of the equivalent temperature of the sample with its thermodynamic temperature basing on both mathematical modelling and experimental verification.
Modelling an Experiment to Measure the Speed of Gravity In Short Distances
Authors: Frajuca C , Bortoli F S
Published: December 2019

An experiment to measure the speed of gravitational signals in short distances has been developed with the goal to study its behaviour as traveling through a medium different from air. The experiment is composed of three sapphire devices suspended in vacuum and cooled down to 4.2 Kelvin. The amplitudes of the central device (detector) is monitored by an ultralow phase noise microwave signal using resonance in the whispering gallery modes. The other two sapphire devices are excited by piezoelectric crystals, which make the two devices vibrate at the same frequency and phase. Between the two vibrating devices and the detector, a different medium will be placed, and then the speed is measured and compared with the case where the medium is pure air. The modelling of the experiment is made assuming the detector as a spring-mass system. The results show that the detection is achievable.
Soliton surfaces associated with the (1+1)-dimensional Yajima-Oikawa equation
Authors: Umbetova Zhanbala , Yesmakhanova Kuralay , Myrzakul Tolkynay
Published: December 2019

Soliton surfaces associated with integrable systems play a signi cant role in physics and mathematics. In this paper, we investigate the relationship between integrable equations and differential geometry of surface by the example of the Yajima-Oikawa equation. The integrability of nonlinear equations is understood as the existence their Lax representations. Using the connection between classical geometry and soliton theory, we have found the soliton surface related with the Yajima-Oikawa equation. The surface area, curvature, the rst and second fundamental forms are found.
Numerical solution of the direct and inverse problem of electrical exploration using the finite element method
Authors: Dimitrienko Yu I , Zubarev K M , Krasnov I K
Published: December 2019

This article discusses the results of solving the problem of electrical exploration using direct current. The developed methods and algorithms for solving the direct and inverse exploration tasks are tested on several inhomogeneous models of the environment. The task is considered in three-dimensional approximation. To solve using the finite element method. Based on direct problem algorithm, a method for solving the inverse problem was implemented, which consists in finding the minimum of the deviation functional, which in turn leads to the multiple solution of the direct problem. The results were analyzed in order to identify disadvantages and advantages. An analysis was also made of the search time for optimal solutions, and the dependence of the accuracy of the solution on the thickening of the mesh when solving the problem by the finite element method was discussed.
The EPR-B Paradox Resolution. Bell inequalities revisited.
Authors: Foukzon Jaykov , Men’kova Elena R , Potapov Alexander A
Published: December 2019

One of the Bell’s assumptions in the original derivation of his inequalities was the hypothesis of locality, i.e., the absence of the influence of two remote measuring instruments on one another. That is why violations of these inequalities observed in experiments are often interpreted as a manifestation of the nonlocal nature of quantum mechanics, or a refutation of a local realism. It is well known that the Bell’s inequality was derived in its traditional form, without resorting to the hypothesis of locality and without the introduction of hidden variables, the only assumption being that the probability distributions are nonnegative. This can therefore be regarded as a rigorous proof that the hypothesis of locality and the hypothesis of existence of the hidden variables not relevant to violations of Bell’s inequalities. The physical meaning of the obtained results is examined. Physical nature of the violation of the Bell inequalities is explained under new EPR-B nonlocality postulate. We show that the correlations of the observables involved in the Bohm–Bell type experiments can be expressed as correlations of classical random variables. The revisited Bell type inequality in canonical notatons reads 〈AB〉 + 〈A’B〉 + 〈AB’〉 − 〈A’B’〉 ⩽ 6.
Numerical analysis of Krylov multigrid methods for stationary advection-diffusion equation
Authors: Evstigneev Nikolay M.
Published: December 2019

This paper outlines the problem of applying multigrid methods for the stationary scalar advection-diffusion equation for the given advection filed. We assume that all functions are smooth enough to be represented by discretization methods. Two main discretization are considered: finite difference method for Dirichlet boundary conditions and pseudo-spectral method for the periodic boundary. We test the following smoothers for multigrid methods: Jacobi smoother, Gauss-Seidel smoother, Krylov subspace smoother (GMRES method with and without preconditioners). The analysis is performed in the space formed by the cross product of discretization parameters, diffusion coefficient values, multigrid levels and smoothers.

We demonstrate that the most efficient strategy depends on parameter value and given velocity field. Best variants include Gauss-Seidel smoothers which is optimal for advection-dominated problem while multigrid method is used as a preconditioner for a Krylov method. Such methods can be used for spectral or pseudo-spectral methods where explicit dense matrix storage is impossible.
Homemade computed tomography setup with FDK reconstruction software
Authors: Kussainov A S , Saduev N O
Published: December 2019

X-ray source, detector and rotation stage as the sample holder were used to built the hardware part of the homemade CBCT scanner. The full scale numerical simulation of the CBCT experiment was modified to complete the scanner. This C/C++ software package is capable to process an arbitrary CT experimental or synthesized data for 3D reconstruction using the FDK method. The high degree of the package’s flexibility allows different CBCT recording and reconstruction geometries with different source and detector positions and their spatial trajectory. The classical computed tomography arrangement, when the gantry, rotating around the sample, is loaded with the opposed sources and detectors, was replaced by the rotating sample and fixed source and detector. Mismatches between these two schemes in reconstruction procedure such as misplacement of the rotation axis from the expected location and other misalignments are compensated by introducing the corresponding variables in the reconstruction software.
In search of an effective Monte Carlo method for identification of atmospheric contamination source
Authors: Kopka Piotr , Wawrzynczak Anna
Published: December 2019

We present the Bayesian framework able to identify the source of the airborne contaminant. We compare the effectiveness of framework utilizing the three popular Monte Carlo algorithms with the use of data from the full-scale Field experiment - Copenhagen Tracer Experiments. The input data ta are the on-line arriving concentrations of released substance registered by sensors, while the output are the posterior probabilities of four parameters characterizing the contamination source, i.e.: contamination source position (x,y,z) and release rate (q). As the forward model to predict the concentrations at the sensors locations, we use fast response Second-order Closure Integrated Puff model. The performer study present that among the Markov Chain Monte Carlo (MCMC), Sequential Monte Carlo (SMC) and Sequential Monte Carlo Approximate Bayesian Computation (SMC ABC) the last algorithm performed the best in the proposed framework localizing the airborne contaminant source parameters.
Modeling and research of influence of the external magnetic field on processes in a metal melt, received in the heavy current arc furnace
Authors: Anikeev V.N. , Dokukin M.Yu.
Published: December 2019

Need of a research of processes of hashing of liquid metal fusion for receiving homogeneous alloys is proved in this work. The mathematical model of processes of electromagnetic hashing of the fusions received the arc furnace is given. Statement of a special experiment for check of the offered model is considered. Results of calculations and the made experiments on the small-sized arc furnace are given. In the conclusion good coincidence of the offered theory and an experiment is emphasized and recommendations for improvement of the available processing equipment are made.
Modeling of stress state of a perforated cement sheath in a production well
Authors: Kireev T F , Bulgakova G T
Published: December 2019

Modeling of stress state of a perforated cement sheath in a production well is performed. Long-term well operation is considered. The slightly compressible fluid flow model is used to calculate the pore pressure of a fluid. The linear-elastic body model and finite volume method with multipoint stress approximation are used to calculate the stress state of the cement sheath and production casing. The numerical model was verified by comparing the calculation results with a calculation in the Fenics open-source computing platform. It is shown that the maximum von Mises stress value falls on the perforation zone at the junction of the cement sheath and production casing. Stresses are shown to slightly decrease during long-term well operation. It is also shown that an increase in the Young’s modulus of the production casing leads to a decrease in the von Mises stress in the cement sheath.
Replacement of numerical simulations with machine learning in the inverse problem of two-phase flow in porous medium
Authors: Goncharova Yu A , Indrupskiy I M
Published: December 2019

A possibility to replace full-physics numerical simulations with machine-learning-based algorithms in inverse problems of multiphase flow in porous media is studied on an example of specialized oil-well tests. The performance function is computed at each iteration of the inverse problem solution using an artificial neural network (ANN) instead of forward numerical simulations. Proper ANN structure, training set, and learning algorithm are established and implemented. Achieved approximation quality for the performance function on a test sample is well suitable for the inverse problem solution. Further improvements and alternative ANN formulations are proposed for practical applications.
Model for assessing the influence of factors on a country’s competitiveness in the global economy
Authors: MGaleeva G , Zagladina E N , Kadeeva E N , Kadeeva Z K
Published: December 2019

In the work, based on the analysis of the countries-leaders of competitiveness, it was revealed that all of them among the most developed sectors of the economy had components of the competitiveness index related to innovative development and infrastructure. This suggests that it is the sectors of innovation and infrastructure that can be considered strategically important and make efforts for their development. Therefore, it makes sense to build models related to these areas. The paper presents two macroeconomic models for assessing the influence of factors on competitiveness, one of which will be innovation-oriented, and the second - infrastructure-oriented. These models use spatial data reflecting the assessments of 111 countries for a number of indicators produced by international organizations such as the World Economic Forum, the World Bank, and the World Intellectual Property Organization. Data for the Russian Federation are not included in the sample, since they will be used later to verify the results of the models.
Mathematical Model of Gas Dilution in Two Phases Flows of Fluid and Gas
Authors: Levin Mikhail P.
Published: December 2019

Various models of solubility of gas in two-phase ows of gas and liquid are considered. Such phenomena play an important role in various technical devices especially at modern nuclear power plants. Mathematical models of bubble ows with gas dissolution, gas phase model, and model of liquid phase dissolution were considered and discussed.
Neural network approach to solving the inverse problem of surface-waves generation
Authors: Voronin E.A. , Nosov V.N. , Savin A.S.
Published: December 2019

The paper proposes an approach to the inverse tasks of the surface-waves generation, based on information technologies of machine learning. On the basis of this approach, a method has been developed for determining the parameters of a cylinder and a wing profile moving in fluid according to a laboratory experiment about a free surface liquid disturbed by them.
Data Mining using the Theory Cooperative Games in C-core to form clusters
Authors: Egorova Anastasia A.
Published: December 2019

For data analysis, objects can be clustered in a variety of ways and methods. The tree of possible options appears. To make decisions, we use the methods of game theory. The game-theoretic model can be considered as a coalition game. The characteristic function is considered as a function that depends on the degree of similarity of objects. Thus, we will form clusters. The game is considered as a differential control game. To make a decision, we will form a highly dynamically stable solution in the C-core.
Hyperbolic decomposition for hydrostatic approximation of free surface flow problems
Authors: Goloviznin V M , Mayorov P A , Mayorov P A
Published: December 2019

The article is devoted to the description of a new method of numerical solution for hydrostatic approximation of incompressible hydrodynamic problems with free surfaces and variable density. This technique develops a model of multilayer shallow water, taking into account the mass and momentum exchange between the layers.
Mathematical modelling of hydrogen safety problems with CABARET scheme
Authors: Kanaev A.A. , Glotov V.Yu. , Goloviznin V.M. , Kondakov V.G. , Kiselev A.E.
Published: December 2019

Experiments on overall fluid transfer and mixing in the large scale experimental facility (PANDA), where the initial helium-rich layer is eroded by a flow resulting from the interaction of a jet/plume with horizontal flow obstruction, were simulated with the CABARET scheme. Computational simulation results are provided for two mesh resolutions and are compared with the experimental data. Good agreement between calculated and measured gas temperature and the breakup of the helium layer dynamics was achieved by refining the mesh in the jet area and by adding the model of radiation heat transfer.
Algorithms for numerical solution of integral equations of three-dimensional scalar diffraction problem
Authors: Kashirin A A , Smagin S I
Published: December 2019

The three-dimensional diffraction problem of stationary acoustic waves on a homogeneous inclusion is considered. It is reduced to the weakly singular boundary Fredholm integral equations of the first kind with one unknown function, each of which is conditionally equivalent to the original problem. By using the original method of averaging the integral operators kernels, these equations are approximated by systems of linear algebraic equations. The resulting systems are solved numerically by the generalized minimal residual method (GMRES). Then the solution of the initial problem is calculated. To find the solution on the spectrum of integral operators, where the condition of equivalence of integral equations to the original problem is violated, the interpolation solution method is proposed. It does not require knowledge of the spectrum and allows us to find the approximated solutions with high accuracy. The proposed algorithms have been implemented in the computing cluster of Computing Center FEB RAS. The results of the calculations that allow us to assess the possibilities of this approach are presented.
Numerical simulation of a spatial – temporal model of epidemic distribution
Authors: Timofeeva T.S. , Farago I. , Kim E.L.
Published: December 2019

The problem of epidemiological situation forecasting is considered. The system of differential equations that describes the development of the epidemic process with regard to spatial dependence, proposed in works I.Farago and based on the Kermak-MacKendrick model. The paper presents the results of numerical calculations for different mathematical models of the spread of infectious diseases with different levels of detail.
3-D electronic density maps for enzyme reaction intermediates: big data and high performance computing services in a virtualized environment
Authors: Brekhov Anton , Mironov Vladimir , Moskovsky Alexander , Podgainiy Dmitry , Streltsova Oksana , Delyakov Dmitry
Published: December 2019

Enzymatic reactions play key role in metabolism of all living organisms. Recent advances in computational methods allow detailed study of enzyme-catalyzed processes, providing data on all intermediate states along reaction path. Furthermore, experimental data on the structure of the reaction intermediates become more available due to advancing of ultrafast X-Ray spectroscopy. These data describes electronic density of intermediates, sometimes even in time series. Currently, prominent Protein Data Bank (PDB) keeps records on the raw crystallographic data on electron density, but usually describes only enzymes or enzymes-inhibitor complexes. A database service where the both experimental and simulated data can be stored and analyzed simultaneously will be a valuable scientific tool for bringing theory and experiment together.

There are hundreds of enzymes known and one should expect large volumes of data on three-dimensional property like electronic density. At the same time, quantum chemistry simulations of large biomolecules require extensive computing resources. Thus, we turned into service model using Nautilus environment of Cognitive Hardware And Software Ecosystem Community Infrastructure (CHASE-CI) project as a blueprint. In that environment, each participating organization can donate their hardware resources, like storage or compute elements, while retaining flexible access control to running services and datasets. We have installed and tested a small-scale environment prototype using resources of LCC laboratory at Chemistry Department Lomonosov Moscow State University, Joint Institute of Nuclear Research (Dubna) and RSC Group company (Moscow). As it was efficiently implemented in Sloan Digital Sky Survey (SDSS) project, we identified basic search queries and structured database accordingly.