State Calculations Research Articles

Demystifying Synergistic Multifunctional Electrocatalysis of N-Doped Graphene/WS2 Heterostructure with Single-Atom Catalysts for Water Splitting and Fuel Cells.

As the demand for sustainable energy continues to rise, electrocatalysis has become increasingly prominent in the advancement of clean energy technologies. By scrutinizing the material to function as a multifunctional catalyst, the effectiveness of energy conversion processes is significantly enhanced. This study focuses on harnessing graphene/WS2 van der Waals heterostructures for overall water splitting and fuel cell applications, using transition metals (TMs) from Sc-Zn as single-atom catalysts (SACs). Additionally, the research explores the synergistic effect of nitrogen doping combined with SACs to modify the material into multifunctional catalysts. The stability of all TMs as SACs in the vdW heterostructure (TM@GW) and nitrogen-doped TM@GW (TM@NGW) is validated with negative cohesive and formation energies, and thermodynamic stability is also corroborated with ab initio molecular dynamics (AIMD) analysis at both 300 and 500 K for 5 ps. The observed electrocatalytic performance of TM@GW and TM@NGW depicts that the Ni@NGW system exhibits trifunctional property with the lowest overpotentials {ηHER; ηOER; ηORR = 0.21; 0.42; 0.27 V}. Additionally, the Cr@NGW material displays bifunctional catalytic activity for the OER and ORR, with overpotentials of 0.53 and 0.37 V, respectively. The synergistic effect between N doping and SACs is further studied with the d, p band centers and density of states calculations. Furthermore, the scaling relation between the adsorption of intermediates and reaction kinetics is studied, which validates the coaction of N and SACs in the TM@NGW heterostructure. This study demonstrates that the inclusion of SACs and nitrogen atoms in the GW heterostructure significantly enhances the catalytic performance by approximately 26%, effectively transforming the system into a multifunctional catalyst. These findings emphasize the role of SACs in vdW heterostructures and N doping effects, providing valuable insights to guide the design of advanced catalysts for water splitting and fuel cell applications.

Stereoselective Ring-Opening Reaction of α-Fluorinated Oxetanes: A Practical and Theoretical Investigation.

The ring-opening reaction of fluorinated oxetanes by halides, including alkylidene oxetanes and spirocyclic oxetanes, was highly stereoselective and directed by the presence of a fluorine atom. This reaction allowed a stereoselective preparation of tetrasubstituted alkenes and substituted pyrrolidines containing all-carbon quaternary centers. Theoretical calculations were performed to shed light on experimentally observed regioselectivity in the opening of oxetane derivatives. Transition state calculations were carried out to compare the energy of transition states responsible for forming different diastereoisomers. These calculations were performed using several DFT functionals and benchmarked to DLPNO-CCSD(T)/def2-TZVP calculations. Intrinsic reaction coordinated (IRC) calculations were run to confirm if the found transition states connect reactants and products. The IRC paths were then decomposed into the electrostatic, steric hyperconjugative contributions to reaction barriers by using the natural bond orbital (NBO) analysis. The destabilizing Fδ-···Br- electrostatic interaction directs the reaction pathway.

Finding the optimal probe state for multiparameter quantum metrology using conic programming

The ultimate precision in quantum sensing could be achieved using optimal quantum probe states. However, current quantum sensing protocols do not use probe states optimally. Indeed, the calculation of optimal probe states remains an outstanding challenge. Here, we present an algorithm that efficiently calculates a probe state for correlated and uncorrelated measurement strategies. The algorithm involves a conic program, which minimizes a linear objective function subject to conic constraints on a operator-valued variable. Our algorithm outputs a probe state that is a simple function of the optimal variable. We prove that our algorithm finds the optimal probe state for channel estimation problems, even in the multiparameter setting. For many noiseless quantum sensing problems, we prove the optimality of maximally entangled probe states. We also analyze the performance of 3D-field sensing using various probe states. Our work opens the door for a plethora of applications in quantum metrology.

Reassessing Peace: The Implications of the Abraham Accords for Conflict Resolution in the Gulf Region

Established in 2020, the Abraham accords marked a remarkable step towards the normalisation of relations between Gulf Arab states and Israel. They have been hailed as a potential turning point for peace and regional cooperation. However, the recent Israeli military operations since the end of 2023 raise critical questions about the durability and impact of these accords. This paper proposes an in-depth examination of the implications of the Israel/Gaza war on the Abraham Accords and their dynamics in peace-building. It will explore how the war has potentially reshaped (or not) alliances, influenced public opinion, and altered the strategic calculations of Gulf states, particularly in their approaches to conflict resolution and engagement with external actors. This research aims to contribute to the understanding of the complex interplay between regional conflicts and their broader implications for peace and stability in the Gulf, offering insights into the future trajectory of Gulf states in the realm of conflict resolution and peace-building combined with self-interested dynamics. The comparative analysis will delve into two case studies: the United Arab Emirates, which signed the Abraham Accords, and Qatar, which did not, highlighting how similar conflicts have historically altered political alignments, economic dependencies, and social narratives within the Gulf.

Different Magnitudes of Second-Order Jahn-Teller Effect in Isostructural NaMO2F2 (M = Nb5+, Ta5+) Oxyfluorides

The structures of the ordered and isotype oxyfluorides NaMO2F2 (M = Nb, Ta) were thoroughly investigated by combining powder X-Ray Diffraction (PXRD), 19F and high-field 23Na and 93Nb solid-state NMR, and DFT calculations. The structures, derived from Rietveld refinement of the PXRD data, exclusively consist of cis-[MO4F2]5– octahedra, in which cations are displaced from their ideal centered positions toward an oxide face. The NMR parameters were calculated for both the experimental (ES) and the atomic positions optimized (APO) structures, the latter exhibiting, as is often the case, the best agreement with the experimental data. Nb5+ and Ta5+ cations having the same size, niobium and tantalum isotypes have usually very close cell parameters. However, those of NaNbO2F2 and NaTaO2F2, particularly c, differ in unusual proportions. This difference in c parameters is due to stronger second-order Jahn-Teller effect (SOJTE) for the cis-[NbO4F2]5– than for the cis-[TaO4F2]5– octahedra, further confirmed by band structure and projected density of states calculations. Furthermore, by optimizing the synthesis conditions of these compounds using thermal analysis, a very low amplitude endothermic event, upon heating, was observed only for NaNbO2F2. An extensive analysis of the variable temperature (VT) PXRD data revealed that this event is related to a deviation from linearity of the cell parameters evolution and that structural features of these two isotypes evolve differently with temperature.

Variable‐Range Hopping Conduction in Amorphous, Non‐Stoichiometric Gallium Oxide

AbstractAmorphous, non‐stoichiometric gallium oxide (a‐GaOx, x < 1.5) is a promising material for many electronic devices, such as resistive switching memories, neuromorphic circuits and photodetectors. So far, all respective measurements are interpreted with the explicit or implicit assumption of n‐type band transport above the conduction band mobility edge. In this study, the experimental and theoretical results consistently show for the first time that for an O/Ga ratio x of 0.8 to 1.0 the dominating electron transport mechanism is, however, variable‐range hopping (VRH) between localized states, even at room temperature and above. The measured conductivity exhibits the characteristic exponential temperature dependence on T−1/4, in remarkable agreement with Mott's iconic law for VRH. Localized states near the Fermi level are confirmed by photoelectron spectroscopy and density of states (DOS) calculations. The experimental conductivity data is reproduced quantitatively by kinetic Monte Carlo (KMC) simulations of the VRH mechanism, based on the ab‐initio DOS. High electric field strengths F cause elevated electron temperatures and an exponential increase of the conductivity with F1/2. Novel results concerning surface oxidation, magnetoresistance, Hall effect, thermopower and electron diffusion are also reported. The findings lead to a new understanding of a‐GaOx devices, also with regard to metal|a‐GaOx Schottky barriers.

HF Trimer: A New Full-Dimensional Potential Energy Surface and Rigorous 12D Quantum Calculations of Vibrational States.

HF trimer, as the smallest and the lightest cyclic hydrogen-bonded (HB) cluster, has long been a favorite prototype system for spectroscopic and theoretical investigations of the structure, energetics, spectroscopy, and dynamics of hydrogen-bond networks. Recently, rigorous quantum 12D calculations of the coupled intra- and intermolecular vibrations of this fundamental HB trimer (J. Chem. Phys. 2023, 158, 234109) were performed, employing an older ab initio-based many-body potential energy surface (PES). While the theoretical results were found to be in reasonably good agreement with the available spectroscopic data, it was also evident that it is highly desirable to develop a more accurate 12D PES of HF trimer. Motivated by this, here we report a new, and the first fully ab initio 12D PES of this paradigmatic system. Approximately 42,540 geometries were sampled and calculated at the level of CCSD(T)-F12a/AVTZ. The permutationally invariant polynomial-neural network based Δ-machine learning approach (J. Phys. Chem. Lett. 2022, 13, 4729) was employed to perform cost-efficient calculations of the basis-set-superposition error (BSSE) correction. By strategically selecting data points, this approach facilitated the construction of a high-precision PES with BSSE correction, while requiring only a minimal number of BSSE value computations. The fitting error of the final PES is only 0.035 kcal/mol. To assess its performance, the 12D fully coupled quantum calculations of excited intra- and intermolecular vibrational states of HF trimer are carried out using the rigorous methodology developed by us earlier. The results are found to be in a significantly better agreement with the available spectroscopic data than those obtained with the previously existing semiempirical 12D PES.

Investigations of optoelectronic and scintillating properties of novel halide perovskites Cs2KSnX6 (X=Cl, Br, I)

In this paper, using density functional theory (DFT) formalism, optoelectronic properties of new halide perovskites Cs2KSnX6 (X=Cl, Br, I) are explored. The lattice constants of these double perovskites with and were found to be and respectively. Trans-Blaha modified Becke-Johnson (TB-mBJ) exchange-correlation functional was used to calculate the energy bandgap by incorporating spin-orbital coupling effects into it. The double perovskite with was observed to possess a higher band gap value due to the increase in the size of halide anions. Due to the inverse relationship between bandgap values and lattice constants, it has been observed that increasing the lattice constant results in the decrease of the electronic band gap and vice versa. From the density of states calculations, the nature of the electronic states involved in forming the energy bands has been determined. The upper light yield (LY) with the limit of 100% under ideal conditions is found to be 544217 ph/MeV, 950118 ph/MeV, and 1600000 ph/MeV for , and respectively, which suggests their potential applications in scintillating devices. Moreover, the optical properties like complex dielectric functions, absorption coefficients, reflectivity, and refractive index are calculated for these new proposed compounds. A systematic analysis of the optical and scintillating properties suggests the usefulness of among other compounds, as a potential candidate for high-energy radiation detection and other optoelectronic applications.

Development and Verification of a Multi-Physics Transport Code of Molten Salt Reactor Fission Products

The transport of fission products in molten salt reactors has attracted much attention. However, few codes can completely describe the transport characteristic, though the migration of fission products in the molten salt reactor is essential to estimate the source term, decay heat, and radiation shielding. This study built a program named ThorFPMC (Thorium Fission Products Migration Code) that can handle the multi-physics transport characteristic based on the flow burnup code ThorMODEc (Thorium MOlten Salt Reactor Specific DEpletion Code). A problem-related depletion chain compression method was applied to decrease the order of the solve matrix. The matrix exponential and splitting methods were applied to solve the steady state and transient calculation, respectively. Error analysis showed that for a specific problem, the simplified depletion chain matrix index method could solve the fission products migration equation with an arbitrary time-step with high speed (s) and high precision (10−4); the splitting method could reach a precision of 10−2 level for the full fuel depletion chain, multi-nodes, and transient problems. Compared to the Strang splitting method, the perturbation splitting method has higher precision and less time consumption. In summary, the developed programmer could describe the migration effect of fission products in molten salt reactors, which provides a significant tool for the design of molten salt reactors.

Atomistic first-principles modeling of single donor spin-qubit

Using an impurity atom in crystal silicon as a spin-1/2 qubit has been made experimentally possible recently where the impurity atom acts as a quantum dot (QD). Quantum transport in and out of such a donor QD occurs in the sequential tunneling regime where a physical quantity of importance is the charging (addition) energy, which measures the energy necessary for adding an electron into the donor QD. In this work, we present a first-principles method to quantitatively predict the addition energy of the donor QD. Using density functional theory (DFT), we determine the impurity states that serve as the basis set for subsequent exact diagonalization calculation of the many-body states and energies of the donor QD. Due to the large effective Bohr radius of the conduction electrons in Si, very large supercells containing more than 10 000 atoms must be used to obtain accurate results. For the donor QD of a phosphorus impurity in bulk Si, the combined DFT and exact diagonalization predicts the first addition energy to be 53 meV, in good agreement with the corresponding experimental value. For the donor QD of an arsenic impurity in Si, the first addition energy is predicted to be 44.2 meV. The calculated many-body wave functions provide a vivid electronic picture of the donor QD.

A simple dynamic time constant model for both summer overheating and winter heating analysis

As new buildings have high levels of insulation it is important to ensure that solar and other internal gains do not make the interiors too hot in summer. This is well known. But assessing overheating at an early design stage is not so easy. The Thermal Mass Parameter (TMP) in the regulations is based on a 24 h cyclic assessment of the depth of heat storage in a material. This paper examines a simpler method using the whole thermal mass, simple steady state calculations and a time constant that can take into account the heat gains over a number of days, such as in a heat wave, not just over 24 h. This simple dynamic time constant model (SDTCM) would be a more realistic model to assess overheating and performance for Future Homes and Buildings Standards, now under consultation in the UK. The model can equally be applied to assess winter heating and for dynamic simulation to consider control strategies. Practical application This paper describes a simple model that can be used for determining heating sizing in winter and overheating in summer. It relates to assessing the thermal mass via the time constant relating to the dynamic response of the building. This will be useful in initial design and possibly regulation.

Extracting dynamical maps of non-Markovian open quantum systems.

The most general description of quantum evolution up to a time τ is a completely positive tracing preserving map known as a dynamical mapΛ̂(τ). Here, we consider Λ̂(τ) arising from suddenly coupling a system to one or more thermal baths with a strength that is neither weak nor strong. Given no clear separation of characteristic system/bath time scales, Λ̂(τ) is generically expected to be non-Markovian; however, we do assume the ensuing dynamics has a unique steady state, implying the baths possess a finite memory time τm. By combining several techniques within a tensor network framework, we directly and accurately extract Λ̂(τ) for a small number of interacting fermionic modes coupled to infinite non-interacting Fermi baths. First, we use an orthogonal polynomial mapping and thermofield doubling to arrive at a purified chain representation of the baths whose length directly equates to a time over which the dynamics of the infinite baths is faithfully captured. Second, we employ the Choi-Jamiolkowski isomorphism so that Λ̂(τ) can be fully reconstructed from a single pure state calculation of the unitary dynamics of the system, bath and their replica auxiliary modes up to time τ. From Λ̂(τ), we also compute the time local propagator L̂(τ). By examining the convergence with τ of the instantaneous fixed points of these objects, we establish their respective memory times τmΛ and τmL. Beyond these times, the propagator L̂(τ) and dynamical map Λ̂(τ) accurately describe all the subsequent long-time relaxation dynamics up to stationarity. These timescales form a hierarchy τmL≤τmΛ≤τre, where τre is a characteristic relaxation time of the dynamics. Our numerical examples of interacting spinless Fermi chains and the single impurity Anderson model demonstrate regimes where τre ≫ τm, where our approach can offer a significant speedup in determining the stationary state compared to directly simulating the long-time limit. Our results also show that having access to Λ̂(τ) affords a number of insightful analyses of the open system thus far not commonly exploited.

Maximum entropy method for valence quark distributions in exotic hadrons: a study of the Zc(3900)\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$Z_c(3900)$$\\end{document} case

In this study we demonstrate the application of the maximum entropy method (MEM) to determine the valence quark distribution of exotic hadrons. Our investigation yields three key findings. Firstly, we observe a significant shift towards smaller Bjorken scale x in the peak position of the valence quark distribution for hadrons with an increasing number of valence quarks, consistent with previous results by Kawamura and Kumano. Secondly, assuming that the Zc(3900)\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$Z_c(3900)$$\\end{document} initially consists of four valence quarks, we employ MEM to determine its initial valence quark distribution, estimating a radius of rc=1.276\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$r_c=1.276$$\\end{document} fm at an extremely low resolution scale Q2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$Q^2$$\\end{document}. Furthermore, we identify a notable discrepancy between our computed charge form factor Gc(q)\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$G_c(q)$$\\end{document} at leading order and the outcomes of hadron molecular state calculations. We propose that this form factor can be extracted from the QCD counting rule cross-section, which is grounded in generalized distribution amplitudes (GDA) linked to the multi-quark states.

Influence of pseudo-Jahn-Teller activity on the singlet-triplet gap of azaphenalenes.

We analyze the possibility of symmetry-lowering induced by pseudo-Jahn-Teller interactions in six previously studied azaphenalenes that are known to have their first excited singlet state (S1) lower in energy than the triplet state (T1). The primary aim of this study is to explore whether Hund's rule violation is observed in these molecules when their structures are distorted from C2v or D3h point group symmetries by vibronic coupling. Along two interatomic distances connecting these point groups to their subgroups Cs or C3h, we relaxed the other internal degrees of freedom and calculated two-dimensional potential energy subsurfaces. The many-body perturbation theory (MP2) suggests that the high-symmetry structures are the energy minima for all six systems. However, single-point energy calculations using the coupled-cluster method (CCSD(T)) indicate symmetry lowering in four cases. The singlet-triplet energy gap plotted on the potential energy surface also shows variations when deviating from high-symmetry structures. A full geometry optimization at the CCSD(T) level with the cc-pVTZ basis set reveals that the D3h structure of cyclazine (1AP) is a saddle point, connecting two equivalent minima of C3h symmetry undergoing rapid automerization. The combined effects of symmetry lowering and high-level corrections result in a nearly zero singlet-triplet gap for the C3h structure of cyclazine. Azaphenalenes containing nitrogen atoms at electron-deficient sites - 2AP, 3AP, and 4AP - exhibit more pronounced in-plane structural distortion; the effect is captured by the long-range exchange-interaction corrected DFT method, ωB97XD. Excited state calculations of these systems indicate that in their low-symmetry energy minima, T1 is indeed lower in energy than S1, upholding the validity of Hund's rule. Jahn-Teller analysis predicts the symmetries of the in-plane distortion vibrational modes as or B2: C2v → Cs agreeing with the vibrational frequencies of the saddle-points.

Using ground state and excited state density functional theory to decipher 3d dopant defects in GaN

Using ground state density functional theory (DFT) and implementing an occupation-constrained DFT (occ-DFT) for self-consistent excited state calculations, we decipher the electronic structure of the Mn dopant and other 3ddefects in GaN across the band gap. Our analysis, validated with broad agreement with defect levels (ground-state calculations) and photoluminescence data (excited-state calculations), mandates reinterpretation and reassignment of 3ddefect data in GaN. The MnGadefect is determined to span stable charge states from (1-) inn-type GaN through (2+) inp-type GaN. The Mn(2+) is predicted to be ad2ground state spin triplet defect with a singlet excited state, isoelectronic with the defect associated with the 1.19 eV photoluminescence inn-type GaN. The combined analysis of defect levels and excited states invites reassessment of alld2-capable dopants in GaN. We demonstrate that the 1.19 eV defect, a candidate defect for optically controlled quantum applications, cannot be the Cr(1+) assumed in literature and instead must be the V(0). The combined ground-state/excited-state DFT analysis is shown to be able to chemically fingerprint defects.

Stochastic Resolution of Identity to CC2 for Large Systems: Ground State and Triplet Excitation Energy Calculations.

An implementation of stochastic resolution of identity to the CC2 (sRI-CC2) ground state energy followed by triplet excitation energy calculations is presented. A set of stochastic orbitals is introduced to further decouple the expensive 4-index electron repulsion integrals on the basis of RI approximation. A Laplace transformation of the orbital energy difference denominators into numerical summations is adopted to obtain a third-order overall scaling. We select a series of hydrogen dimer chains with nearly thousands of electrons, as well as some other molecules, for sRI-CC2 energies and test the accuracy and time consumption in comparison with those of RI-CC2. Our sRI-CC2 results reproduce a modest agreement with the RI-CC2 in Q-Chem program package and it allows a steep scaling reduction from O(N5) to O(N3). Besides, the unrestricted sRI-CC2 calculations also fit well with the restricted results. Thus, our sRI-CC2 implementation of ground state energy and triplet excitation energy provides a cost-efficient alternative approach, especially for some large-sized systems.

The Concept of Technological Support of Operational Properties Based on Stabilization of Mechanical Properties of Gear Materials in a Gas Turbine Engine Drive System

Modern production of gears for gas turbine engines for aviation, marine and land use is inherently related to the calculation of the stress state of the working surfaces of the mating teeth. To create conditions for the operability of the gear train and the drive system as a whole, an engineering analysis of the contact endurance of the mating surfaces is a necessary criterion. The contact strength determines the life of the gear mechanism. The value of the contact strength, taking into account its distribution in the contact zone of the working mating surfaces of the gears, is determined by the processing technology and operation, but the mechanical properties and texture of the material have the greatest influence. This determines the requirements for the stability of the mechanical properties of the materials used for the manufacture of gears, making a topical question on their study. The technology of manufacturing the gears in the gas turbine engine drives forms the layer structure of the toothed crown because of the use of chemical-thermal treatment. The surface hardened layer of the gear tooth after chemical-thermal treatment is saturated with carbon and nitrogen, and as a result of thermal action acquires mechanical properties and structure different from the material in the supply. The paper presents the results of practical research of evolution of mechanical properties of structural steels 20H3MVF-Sh, 18H2N4MA, 16H3NVFM-Sh and 12H2N4A-Sh based on various types of chemical-thermal treatment, as well as microstructure of toughened layer and core of the part. The steel mechanical properties stabilization evaluation in the process of gear technology was performed. The presented results of experimental studies of mechanical properties of the material prove stabilization of mechanical and structural indicators, which are responsible for the contact strength of the mating surfaces of toothed gears.

Modelling of oxide fuel restructuring during first hours after a reactor reaches its power

There is a substantial amount of experimental data that confirm the peculiarity of the oxide fuel behavior during the first hours after a reactor reaches its power. With an increase in temperature during the said period, oxide fuel pellets crack because of a significant temperature gradient. Further developments occur due to the accumulation and redistribution of fission products, and manifest themselves as changes in the fuel matrix porosity and the formation (or diameter increase) of a central hole. The zones that differ in their microstructure, density and thermal conductivity are formed along the fuel pellet radius. As the oxide fuel composition and restructuring result in its thermal conductivity change, it is important to pay attention to the formulas used in the stress-strain state calculations of a fuel element. The methodology for calculating changes in the oxide fuel porosity and the pellet’s internal diameter is proposed and based on the published research papers dedicated to the study of oxide fuel properties and behavior during the first hours after a reactor reaches its power. Тhe methodology was tested using real experimental data on the porosity redistribution along the fuel pellet radius. The presence and the size of the pellet’s inner hole, as well as changes in the fuel matrix porosity, have a noticeable effect on the maximum temperature value. Taking into account the pellet structure evolution while performing computational simulation of the fuel rod operation under irradiation allows assessing the fuel element’s operability more accurately. The proposed methodology can be used in computer codes designed to calculate the stress-strain state of cylindrical fuel elements of fast reactors.

Влияние демпфирования по Рэлею на устойчивость земляного полотна железной дороги в условиях сейсмического воздействия

Purpose: to consider the problem of railway subgrade stability under seismic conditions. Show the need to increase stability during an earthquake. Determine the possibility of increasing seismic resistance by introducing a damping layer into the structure. Determine the optimal damping parameters, taking into account the rational use of subgrade materials. Methods: calculations of embankment stability are carried out using the method of G. M. Shakhunyants. An earthquake is taken into account through an increase in shear forces acting on the cells of the sliding massif. The maximum accelerations of the compartments are determined based on the results of finite element method dynamic calculation of a stress-strain state of the embankment during an earthquake, which is specified through an accelerogram. Results: the effectiveness of using a damping layer in the embankment structure, introduced to increase seismic resistance, has been shown. The dependence of the stability coefficient of the embankment on the Rayleigh parameters of the material composing the body of the entire embankment has been determined. For the best material parameters, the optimal thickness and position of the damping layer in the structure are determined, at which the stability coefficient takes on a standard value and the volume of the damping layer is minimal. Practical importance: as an alternative to the normative approach, the possibility of increasing the stability of a railway embankment under earthquake conditions by introducing a damping layer into the structure is presented. An algorithm for selecting optimal damping parameters has been determined in order to increase seismic resistance.

A long-term power system state calculation method using sequential power and holomorphic embedding

Traditional Power Flow (PF) calculations struggle to support the data analysis requirements as the power system develops. Therefore, this paper introduces a non-sequential and non-iterative PF calculation method to enhance the computational speed and analytical efficiency of power system state variables over long time scales. Firstly, a Power Sequential Division (PSD) method is proposed, representing the power curve using hierarchical energy with temporal characteristics. Next, based on the Fast and Flexible Holomorphic Embedding (FFHE) method, the paper explores the incremental properties of Voltage Power Series Coefficients (VPSC) and proposes an Incremental Holomorphic Embedding (IHE) method. Finally, by combining PSD and IHE, this study introduces a Power Sequential Flow (PSPF) method for rapid computation of power system state variables over long time scales. Unlike traditional PF methods, PSPF method shifts away from time-series calculations and instead analyzes the distribution of power system state variables over long time scales from an energy perspective. Various test cases are set up to analyze the performance characteristics of IHE and PSPF from multiple perspectives. The results indicate that the proposed methods significantly outperform traditional PF methods in terms of computational speed, adaptability to test cases, and analytical efficiency.