Hengzongshu/ArticleAgent huggingface dataset:
The talk examines a system of pairwise interaction particles, which models a rarefied gas in accordance with the nonlinear Boltzmann equation, the master equations of Markov evolution of this system and corresponding numerical Monte Carlo methods. Selection of some optimal method for simulation of rarefied gas dynamics depends on the spatial size of the gas flow domain. For problems with the Knudsen number Kn of order unity "imitation", or "continuous time", Monte Carlo methods ([2]) are quite adequate and competitive. However if Kn ≤ 0.1 (the large sizes), excessive punctuality, namely, the need to see all the pairs of particles in the latter, leads to a significant increase in computational cost(complexity). We are interested in to construct the optimal methods for Boltzmann equation problems with large enough spatial sizes of the flow. Speaking of the optimal, we mean that we are talking about algorithms for parallel computation to be implemented on high-performance multi-processor computers. The characteristic property of large systems is the weak dependence of sub-parts of each other at a sufficiently small time intervals. This property is taken into account in the approximate methods using various splittings of operator of corresponding master equations. In the paper, we develop the approximate method based on the splitting of the operator of master equations system "over groups of particles" ([7]). The essence of the method is that the system of particles is divided into spatial subparts which are modeled independently for small intervals of time, using the precise"imitation" method. The type of splitting used is different from other well-known type "over collisions and displacements", which is an attribute of the known Direct simulation Monte Carlo methods. The second attribute of the last ones is the grid of the "interaction cells", which is completely absent in the imitation methods. The main of talk is parallelization of the imitation algorithms with splitting using the MPI library. New constructed algorithms are applied to solve the problems: on propagation of the temperature discontinuity and on plane Poiseuille flow in the field of external forces. In particular, on the basis of numerical solutions, comparative estimates of the computational cost are given for all algorithms under consideration.
Non-oxidative dehydroaromatization of methane (MDA) is a promising catalytic process for direct valorization of natural gas to liquid hydrocarbons. The application of this reaction in practical technology is hindered by a lack of understanding about the mechanism and nature of the active sites in benchmark zeolite-based Mo/ZSM-5 catalysts, which precludes the solution of problems such as rapid catalyst deactivation. By applying spectroscopy and microscopy, it is shown that the active centers in Mo/ZSM-5 are partially reduced single-atom Mo sites stabilized by the zeolite framework. By combining a pulse reaction technique with isotope labeling of methane, MDA is shown to be governed by a hydrocarbon pool mechanism in which benzene is derived from secondary reactions of confined polyaromatic carbon species with the initial products of methane activation.
We consider a single-server cyclic polling system with three queues where the server follows an adaptive rule: if it finds one of queues empty in a given cycle, it decides not to visit that queue in the next cycle. In the case of limited service policies, we prove stability and instability results under some conditions which are sufficient but not necessary, in general. Then we discuss open problems with identifying the exact stability region for models with limited service disciplines: we conjecture that a necessary and sufficient condition for the stability may depend on the whole distributions of the primitive sequences, and illustrate that by examples. We conclude the paper with a section on the stability analysis of a polling system with either gated or exhaustive service disciplines.
TAIGA array addresses gamma-ray astronomy at energies from a few TeV to several PeV as well as cosmic ray physics from 100 TeV to several EeV. A 1 km 2 TAIGA setup will consist of 120 wide-angle detectors of the Cherenkov timing array TAIGA-HiSCORE and three imaging air Cherenkov telescopes with the field of view diameter of 9.6°. In this paper, first experimental results of the first operation stage are presented: signal detection from two gamma-ray sources, the Crab Nebula and Markarian 421, by the first IACT in stand-alone mode. The detected signal is shown to be in agreement with the Monte Carlo expectation. In future, gamma-ray signal will be detected by a larger number of TAIGA telescopes as well as the TAIGA-HiSCORE array, that is, in combined operation mode.
In this paper, we study relations between various natural structures on F-manifolds.

In particular, given an arbitrary Riemannian F-manifold, we present a construction of a canonical flat F-manifold associated to it. We also describe a construction of a canonical homogeneous Riemannian F-manifold associated to an arbitrary exact homogeneous flat pencil of metrics satisfying a certain non-degeneracy assumption.

In the last part of the paper, we construct Legendre transformations for Riemannian F-manifolds.
GaAs thermal smoothing at temperatures T ≤ 650°C under conditions close to equilibrium yields surfaces with atomically smooth terraces separated by steps of monatomic height. At higher temperatures T ≥ 700°C, surface smoothing changes to roughening.

In the present paper, thermal roughening of a step-terraced surface caused by atomic step flow around step pinning centers is studied using Monte-Carlo simulation.

It is proved that the Schwöbel barrier is necessary for step bunching in the presence of step pinning centers. The lower limit of the Schwöbel barrier ES = 0.4 eV is estimated for the GaAs(001) surface.
Magnetic resonance imaging (MRI) with the use of hyperpolarized gases as contrast agents provides valuable information on lungs structure and function. While the technology of 129 Xe hyperpolarization for clinical MRI research is well developed, it requires the expensive equipment for production and detection of hyperpolarized 129 Xe. Herein we present the 1 H hyperpolarization of diethyl ether vapor that can be imaged on any clinical MRI scanner. 1 H nuclear spin polarization of up to 1.3 % was achieved using heterogeneous hydrogenation of ethyl vinyl ether with parahydrogen over Rh/TiO2 catalyst. Liquefaction of diethyl ether vapor proceeds with partial preservation of hyperpolarization and prolongs its lifetime by ≈10 times. The proof-of-principle 2D 1 H MRI of hyperpolarized diethyl ether was demonstrated with 0.1×1.1 mm2 spatial and 120 ms temporal resolution. The long history of use of diethyl ether for anesthesia is expected to facilitate the clinical translation of the presented approach.
The ability of frustrated Lewis pairs (FLPs) to activate H2 is of significant interest for metal-free catalysis. The activation of H2 is also the key element of parahydrogen-induced polarization (PHIP), one of the nuclear spin hyperpolarization techniques.

It is demonstrated that o-phenylene-based ansa-aminoboranes (AABs) can produce 1H nuclear spin hyperpolarization through a reversible interaction with parahydrogen at ambient temperatures. Heteronuclei are useful in NMR and MRI as well because they have a broad chemical shift range and long relaxation times and may act as background-free labels.

We report spontaneous formation of 15N hyperpolarization of the N-H site for a family of AABs. The process is efficient at the high magnetic field of an NMR magnet (7 T), and it provides up to 350-fold 15N signal enhancements. Different hyperpolarization effects are observed with various AAB structures and in a broad temperature range. Spontaneous hyperpolarization, albeit an order of magnitude weaker than that for 15N, was also observed for 11B nuclei.
Using proton-proton collision data collected by the LHCb experiment at $\sqrt{s}=7\text{ }\text{ }\mathrm{TeV}$, corresponding to an integrated luminosity of $1.0\text{ }\text{ }{\mathrm{fb}}^{\ensuremath{-}1}$, the ratio of branching fractions of the ${B}^{0}\ensuremath{\rightarrow}{D}^{*\ensuremath{-}}{\ensuremath{\pi}}^{+}{\ensuremath{\pi}}^{\ensuremath{-}}{\ensuremath{\pi}}^{+}$ decay relative to the ${B}^{0}\ensuremath{\rightarrow}{D}^{*\ensuremath{-}}{\ensuremath{\pi}}^{+}$ decay is measured to be $\frac{\mathcal{B}({B}^{0}\ensuremath{\rightarrow}{D}^{*\ensuremath{-}}{\ensuremath{\pi}}^{+}{\ensuremath{\pi}}^{\ensuremath{-}}{\ensuremath{\pi}}^{+})}{\mathcal{B}({B}^{0}\ensuremath{\rightarrow}{D}^{*\ensuremath{-}}{\ensuremath{\pi}}^{+})}=2.64\ifmmode\pm\else\textpm\fi{}0.04(\mathrm{stat})\ifmmode\pm\else\textpm\fi{}0.13(\mathrm{syst})$. The Cabibbo-suppressed decay ${B}^{0}\ensuremath{\rightarrow}{D}^{*\ensuremath{-}}{K}^{+}{\ensuremath{\pi}}^{\ensuremath{-}}{\ensuremath{\pi}}^{+}$ is observed for the first time, and the measured ratio of branching fractions is $\frac{\mathcal{B}({B}^{0}\ensuremath{\rightarrow}{D}^{*\ensuremath{-}}{K}^{+}{\ensuremath{\pi}}^{\ensuremath{-}}{\ensuremath{\pi}}^{+})}{\mathcal{B}({B}^{0}\ensuremath{\rightarrow}{D}^{*\ensuremath{-}}{\ensuremath{\pi}}^{+}{\ensuremath{\pi}}^{\ensuremath{-}}{\ensuremath{\pi}}^{+})}=(6.47\ifmmode\pm\else\textpm\fi{}0.37(\mathrm{stat})\ifmmode\pm\else\textpm\fi{}0.35(\mathrm{syst}))\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}2}$. A search for orbital excitations of charm mesons contributing to the ${B}^{0}\ensuremath{\rightarrow}{D}^{*\ensuremath{-}}{\ensuremath{\pi}}^{+}{\ensuremath{\pi}}^{\ensuremath{-}}{\ensuremath{\pi}}^{+}$ final state is also performed, and the first observation of the ${B}^{0}\ensuremath{\rightarrow}{\overline{D}}_{1}(2420{)}^{0}{\ensuremath{\pi}}^{+}{\ensuremath{\pi}}^{\ensuremath{-}}$ decay is reported with the ratio of branching fractions $\frac{\mathcal{B}({B}^{0}\ensuremath{\rightarrow}({\overline{D}}_{1}(2420{)}^{0}\ensuremath{\rightarrow}{D}^{*\ensuremath{-}}{\ensuremath{\pi}}^{+}){\ensuremath{\pi}}^{\ensuremath{-}}{\ensuremath{\pi}}^{+})}{\mathcal{B}({B}^{0}\ensuremath{\rightarrow}{D}^{*\ensuremath{-}}{\ensuremath{\pi}}^{+}{\ensuremath{\pi}}^{\ensuremath{-}}{\ensuremath{\pi}}^{+})}=(2.04\ifmmode\pm\else\textpm\fi{}0.42(\mathrm{stat})\ifmmode\pm\else\textpm\fi{}0.22(\mathrm{syst}))\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}2}$, where the numerator represents a product of the branching fractions $\mathcal{B}({B}^{0}\ensuremath{\rightarrow}{\overline{D}}_{1}(2420{)}^{0}{\ensuremath{\pi}}^{\ensuremath{-}}{\ensuremath{\pi}}^{+})$ and $\mathcal{B}({\overline{D}}_{1}(2420{)}^{0}\ensuremath{\rightarrow}{D}^{*\ensuremath{-}}{\ensuremath{\pi}}^{+})$.
Fat mass and obesity-associated (FTO) gene has been under close investigation since the discovery of its high impact on the obesity status in 2007 by a range of publications. Recent report on its implication in adipocytes underscored its molecular and functional mechanics in pathology. Still, the population specific features of the locus structure have not been approached in detail. We analyzed the population specific haplotype profiles of FTO genomic locus identified by Genome Wide Association Studies (GWAS) for the high obesity risk by examining eighteen 1000G populations from 4 continental groups. The GWAS SNPs cluster is located in the FTO gene intron 1 spanning around 70 kb. We reconstructed the ancestral state of the locus, which comprised low-risk major allele found in all populations, and two minor risk-associated alleles, each one specific for African and European populations, correspondingly. The locus structure and its allele frequency distribution underscore the high risk allele frequency specifically for the European population. South Asian populations have the second highest frequency of risk alleles, while East Asian populations have the lowest. African population-specific minor allele was only partially risk-associated. All of the GWAS SNPs considered are manifested by low risk alleles as reference (major) ones (p > 0.5) in each of the continental groups. Strikingly, rs1421085, recently reported as a causal SNP, was found to be monomorphic in ancestral (African) populations, implying possible selection sweep in the course of its rapid fixation, as reported previously. The observations underscore varying FTO -linked risk in the manifestation of population specific epidemiology of genetically bound obesity. The results imply that the FTO locus is one of the major genetic determinants for obesity risk from GWAS SNPs set.
The paper is devoted to an experimental and theoretical study of effect of small angle of attack on disturbances evolution and laminar-turbulent transition in a supersonic boundary layer on swept wing.

The experiments were conducted at the low nose supersonic wind tunnel T-325 of ITAM at Mach numbers M=2. Model is a symmetrical wing with a 45° sweep angle, a 3 percent-thick circular-arc airfoil. Calculations on the effect of small angles of attack on the development of perturbations are made in the framework of the linear theory of stability.

Obtained good qualitative correspondence of experimental transition Reynolds number and the calculated dependences obtained for different values of the N factor. For the first time a comparison of the experimental growth rates with the results of calculations for various angles of attack was made. A good agreement between the experimental and theoretical data for the zero angle of attack was obtained. At the same time, there was no such agreement at non-zero angles of attack.
The conversion of metal–organic frameworks (MOFs) into derivatives with a well‐defined shape and composition is considered a reliable way to produce efficient catalysts and energy capacitors at the nanometer scale. Yet, approaches based on conventional melting of MOFs provide the derivatives such as amorphous carbon, metal oxides, or metallic nanoclusters with an appropriate morphology. Here ultrafast melting of MOFs is utilized by femtosecond laser pulses to produce a new generation of derivatives with complex morphology and enhanced nonlinear optical response. It is revealed that such a nonequilibrium process allows conversion of interpenetrated 3D MOFs comprising flexible ligands into well‐organized spheres with a metal oxide dendrite core and amorphous organic shell. The ability to produce such derivatives with a complex morphology is directly dependent on the electronic structure, crystal density, ligand flexibility, and morphology of initial MOFs. An enhanced second harmonic generation and three‐photon luminescence are also demonstrated due to the resonant interaction of 100–1000 nm spherical derivatives with light. The results obtained are in the favor of new approaches for melting special types of MOFs for nonlinear nanophotonics.
Pyrrolidine nitroxides with four bulky alkyl substituents adjacent to N-O group are known for their high resistance to bioreduction.

The 3,4-unsubstituted 2-tert-butyl-2-ethylpyrrolidine-1-oxyls were prepared from the corresponding 2-tert-butyl-1-pyrroline-1-oxides via either the addition of ethinylmagnesium bromide with subsequent hydrogenation or via treatment with ethyllithium.

The new nitroxides showed excellent stability to reduction with ascorbate with no evidence for additional large hyperfine couplings in the EPR spectra.
In this paper, the authors constructed a simulation model that allows economic assessment of environmental damage. Using the example of sulfide-bearing wastes from a mining and processing plant in the Kemerovo region, the total damage caused to water and land natural resources in 2018 was calculated. 659.7 million rubles. This damage amounted to 659.7 million rubles. The authors also made a forecast estimate, according to which the environmental damage in 2030 will amount to 950 million rubles. This forecast can be realized in case of failure to take any measures to eliminate or reduce the negative impact on the environment.
Thermal decomposition of alkoxyamines in the presence of scavengers was found to proceed with the formation of chemically induced nuclear polarization detected by 1H NMR. The distinctive Chemically Induced Dynamic Nuclear Polarization (CIDNP) features were studied using the example of three alkoxyamines: 4-nitrophenyl 2-(2,2,6,6-tetramethylpiperidin-1-yloxy)-2-methylpropanoate (1a), 4-nitrophenyl 2-(2,2-diphenyl-3-phenylimino-2,3-dihydroindol-1-yloxy)-2-methylpropanoate (2a) and 4-nitrophenyl 2-(2,2,5,5-tetramethyl-4-phenyl-2H-imidazol-1-oxy)-2-methylpropanoate (3a) in the presence of PhSH. The analysis of CIDNP signs of methacrylate protons allows us to conclude on the occurrence of hydrogen atom transfer reaction in geminate radical pair formed in alkoxyamine thermolysis. Thus, CIDNP is a fast and sensitive method to detect the occurrence of intra/intermolecular hydrogen transfer in alkoxyamine thermolysis.
A schematic presentation for the unexpected blue-shifted luminescence of Eu2+ in M5(Si3O9)2 (M = Sr, Ba, Y, Eu, Mn) based on the preferential occupancy at the designated cation sites.
We consider the orthopositronium and parapositronium production in the process $A\stackrel{\ensuremath{\rightarrow}}{A}AA+$positronium where A is a nucleus with the charge number Z.

The inclusive cross section and the energy distribution of the relativistic positronium are calculated which are of primary interest from the experimental point of view. The accuracy of the corresponding cross sections is given by omitting terms $\ensuremath{\sim}(Z\ensuremath{\alpha}{)}^{2}{/L}^{2}$ for the parapositronium and $\ensuremath{\sim}(Z\ensuremath{\alpha}{)}^{2}/L$ for the orthopositronium production where $L=\mathrm{ln}{\ensuremath{\gamma}}^{2}\ensuremath{\approx}9$ and 16 for the RHIC and the LHC. Within this accuracy the multiphoton (Coulomb) corrections are taken into account.

We show that the RHIC and the LHC will be positronium factories with a production rate of about ${10}^{5}--{10}^{8}$ relativistic positronium per day. The fraction of the orthopositronium is expected to be of the same order as that of the parapositronium for Au-Au and Pb-Pb collisions.
The local DNA conformation in the region of transcription factor binding sites, determined by context, is one of the factors underlying the specificity of DNA–protein interactions.

Analysis of the local conformation of a set of functional DNA sequences may allow for determination of the conservative conformational and physicochemical parameters reflecting molecular mechanisms of interaction. The web resource SITECON is designed to detect conservative conformational and physicochemical properties in transcription factor binding sites, contains a knowledge base of conservative properties for >100 high-quality sample sites and allows for recognition of potential transcription factor binding sites based on conservative properties from both the knowledge base and the results of analysis of a sample proposed by a user.

The resource SITECON is available at http://wwwmgs.bionet.nsc.ru/mgs/programs/sitecon/.
The tools are based on the ontology of the knowledge area "Support for solving compute-intensive problems of mathematical physics on supercomputers".

The scheme construction is carried out on the basis of ontology and expert rules built using the Semantic Web technology.

The main result of these tools operation is a scheme for solving the problem, built according to its specification provided by the user. The scheme includes the most suitable mathematical models for solving the problem, numerical methods, algorithms, and parallel architectures, links to available fragments of a parallel code that the user can use when developing his own code.
This work presents results of the investigation of structural and morphological features of epitaxial InSb layers in the AlAs matrix. Our research group used transmission electron microscopy (TEM). The specimens were grown by molecular beam epitaxy and prepared in the cross section (110) and plan view foils (100). We found a formation of the embedded epitaxial layer of solid solution InxAl1-xSbyAs1-y in the AlAs matrix during precipitation of In and Sb on the AlAs surface. The embedded layer had continuous area (wetting layer) and islands. The study revealed two types of islands in the epitaxial layer the first having coherent interfacing with the matrix lattice and the second a relaxed island. We estimated concentration of In, Sb in the solid solution by the indirect method. We used the method of geometric phase to analyze the distribution of misfit dislocation cores on the interface. Every misfit dislocation was formed by two close 600-dislocations with the Burgers vectors like a /2 . The sum Burgers vector of the dislocation pair was in the plane of the interface.
The antimicrobial action of the peptide antibiotic alamethicin (Alm) is commonly related to peptide self-assembling resulting in the formation of voltage-dependent channels in bacterial membranes, which induces ion permeation.
When a long proton bunch propagates in plasma, it is subject to the self-modulational instability. The radius of the proton bunch is modulated at the background plasma wavelength.

The wake field is then resonantly excited. The amplitude of the wake is growing exponentially up to a saturation level that can reach a significant fraction of the wave breaking limit. The phase velocity of the wake is defined not only by the driver velocity, but also by the own instability dynamics. At the linear stage of the instability, the phase velocity is decreased that allows to inject low energy electrons in the wake. At the saturation phase, the wake phase velocity becomes close to that of the drvier.

Side injection of particles at the right position in plasma may help to improve the maximum energy gain and the quality of acceleration. The wake's phase velocity can be controlled by smooth density gradients. The modulations of the proton bunch can be diagnosed by a transverse coherent transition radiation.
It was argued in a number of papers that the gravitational potential calculated by using the modified QFT that follows from the Planck-length deformed uncertainty relation implies the existence of black-hole remnants of the order of the Planck-mass. Usually this sort of QFTs are endowed with two specific features, the modified dispersion relation, which is universal, and the concept of minimum length, which, however, is not universal. While the emergence of the minimum-length most readily leads to the idea of the black hole remnants, here we examine the behaviour of the potential that follows from the Planck-length deformed QFT in absence of the minimum length and show that it might also lead to the formation of the Planck mass black holes in some particular cases. The calculations are made for higher-dimensional case as well. Such black hole remnants might be considered as a possible candidates for the dark-matter.
There is a canonical life-history trade-off between quantity and quality of offspring, but molecular determinants for this are unknown. Here, we show that knockout of tumor necrosis factor (TNF-KO) in mice switched a relation between the number and size of developing embryos from expectedly negative to unexpectedly positive. Depletion of TNFα imbalanced humoral and trophic maintenance of embryo growth during gestation with respect to the litter size. The levels of embryotrophic GM-CSF cytokine and placental efficiency attained positive correlations with the number and size of embryos in TNF-KO females. Thus, TNFα oversees mother’s resource allocations to balance embryo growth with the number of offspring. Consequently, this suggests an intricate link between the number-size trade-off and immunity given a pivotal role of TNFα in immune homeostasis.