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At least 1,387 records · Page 77

Continuously bounds-preserving discontinuous Galerkin methods for hyperbolic conservation laws

For finite element approximations of transport phenomena, it is often necessary to apply a form of limiting to ensure that the discrete solution remains well-behaved and satisfies physical constraints. However, these limiting procedures are typically performed at discrete nodal locations, which is not sufficient to ensure the robustness of the scheme when the solution must be evaluated at arbitrary locations (e.g., for adaptive mesh refinement, remapping in arbitrary Lagrangian–Eulerian solvers, overset meshes, etc.). In this work, a novel limiting approach for discontinuous Galerkin methods is presented which ensures that the solution is continuously bounds-preserving (i.e., across the entire solution polynomial) for any arbitrary choice of basis, approximation order, and mesh element type. Through a modified formulation for the constraint functionals, the proposed approach requires only the solution of a single spatial scalar minimization problem per element for which a highly efficient numerical optimization procedure is presented. Here, the efficacy of this approach is shown in numerical experiments by enforcing continuous constraints in high-order unstructured discontinuous Galerkin discretizations of hyperbolic conservation laws, ranging from scalar transport with maximum principle preserving constraints to compressible gas dynamics with positivity-preserving constraints.

97 MATHEMATICS AND COMPUTING↗

UTILIZATION OF THE WAVEFRONT SENSOR AND SHORT-EXPOSURE IMAGES FOR SIMULTANEOUS ESTIMATION OF QUASI-STATIC ABERRATION AND EXOPLANET INTENSITY

Heretofore, the literature on exoplanet detection with coronagraphic telescope systems has paid little attention to the information content of short exposures and methods of utilizing the measurements of adaptive optics wavefront sensors. This paper provides a framework for the incorporation of the wavefront sensor measurements in the context of observing modes in which the science camera takes millisecond exposures. In this formulation, the wavefront sensor measurements provide a means to jointly estimate the static speckle and the planetary signal. The ability to estimate planetary intensities in as little as a few seconds has the potential to greatly improve the efficiency of exoplanet search surveys. For simplicity, the mathematical development assumes a simple optical system with an idealized Lyot coronagraph. Unlike currently used methods, in which increasing the observation time beyond a certain threshold is useless, this method produces estimates whose error covariances decrease more quickly than inversely proportional to the observation time. This is due to the fact that the estimates of the quasi-static aberrations are informed by a new random (but approximately known) wavefront every millisecond. The method can be extended to include angular (due to diurnal field rotation) and spectral diversity. Numerical experiments are performed with wavefront data from the AEOS Adaptive Optics System sensing at 850 nm. These experiments assume a science camera wavelength {lambda} of 1.1 {mu}, that the measured wavefronts are exact, and a Gaussian approximation of shot-noise. The effects of detector read-out noise and other issues are left to future investigations. A number of static aberrations are introduced, including one with a spatial frequency exactly corresponding the planet location, which was at a distance of Almost-Equal-To 3{lambda}/D from the star. Using only 4 s of simulated observation time, a planetary intensity, of Almost-Equal-To 1 photon ms{sup -1}, and a stellar intensity of Almost-Equal-To 10{sup 5} photons ms{sup -1} (contrast ratio 10{sup 5}), the short-exposure estimation method recovers the amplitudes' static aberrations with 1% accuracy, and the planet brightness with 20% accuracy.

79 ASTRONOMY AND ASTROPHYSICS↗

Successful In Situ Remediation of Cr(VI)-Impacted Deeper Vadose Zone Soils for Groundwater Protection - 18603

Shallow soil at a former industrial wood treating facility was impacted with chromium, arsenic, and copper above cleanup goals and shallow soil has been excavated for protection of direct contact exposure pathways. Deeper vadose zone soil was predominantly impacted with chromium and was undergoing remediation for long-term groundwater protection. The 920-meter (m) long Cr(VI) groundwater plume has undergone full-scale remediation with groundwater recirculation and in situ bioremediation. Following approximately 4 years of operation, the Cr(VI) groundwater plume, with former source area groundwater concentrations over 10,000 micrograms per liter (μg/L), has been reduced to below the laboratory method reporting limit (0.50 μg/L). Approximately 23,000 cubic meters (m{sup 3}) of deeper (4.5 m - 11 m below ground surface, bgs) vadose zone soil required Cr(VI) remediation. The remediation strategy relied on reduction of Cr(VI) and geochemical fixation as trivalent chromium (Cr(III)) and iron hydroxide precipitates. Chromium reduction was facilitated by a carbon source (corn syrup and methanol) to establish and maintain biogeochemical reducing conditions and ferrous iron to support direct Cr(VI) chemical reduction. Combined, the injected soil moisture, carbon source and ferrous iron supported fast and sustained ferrous/ferric iron cycling and Cr(VI) reduction. Remedy performance monitoring included time-series water quality data from a network of vacuum lysimeters and confirmation soil borings. Reagent was applied either through liquid injection wells and direct-push injection points, or by deep soil mixing methodology in areas with difficult geology (i.e., fine-grained soils and discontinuous iron-silica hardpan layer). Following both phases of deep soil remediation, soils met long-term protection of groundwater remediation action objectives. In situ treatment of soils provides a cost-effective remedial solution compared to excavation, specifically when impacts are deep and long-term protection of groundwater is a primary remediation goal. The delivery methods employed in this case study can be applied to sites impacted with a broad range of contaminants amendable to geochemical fixation (e.g., chromium, uranium, strontium, nitrate, etc.). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Multigroup Neutron Transport Using a Collision-Based Hybrid Method

A collision-based hybrid algorithm for the discrete ordinates approximation of the neutron transport equation is extended to the isotropic multigroup setting. The algorithm uses discrete energy and angle grids at two different resolutions and approximates the fission and scattering sources on the coarser grids. The coupling of a collided transport equation, discretized on the coarse grid, with an uncollided transport equation, discretized on the fine grid, yields an algorithm that, in most cases, is more efficient than the traditional multigroup approach. In conclusion, the improvement over existing techniques is demonstrated for time-dependent problems with different materials, geometries, and energy groups.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Regularity of Solutions to Quasilinear Parabolic Systems with Time-Nonsmooth Principal Matrix and the Neumann Boundary Condition

We consider a quasilinear parabolic system of equations with nondiagonal principal matrix in a model parabolic cylinder with the Neumann condition on the plane part Γ of the lateral surface of the cylinder. We prove the partial regularity (the Hölder continuity) of the weak solution in a neighborhood of Γ by the method of A(t)-caloric approximations adapted to the problem with the Neumann boundary condition.

97 MATHEMATICS AND COMPUTING↗

Unraveling Site Selective Magnetic Properties of Cobalt Sites in Critical Elements Lean RE(TM)5 Magnet Materials

We report here our discovery of crystallographic and interstitial sites and onsite electron correlation propelled intrinsic and derived permanent magnetic properties of critical elements lean RE(TM) 5 (RE = La, Ce and TM = Fe, Co) magnet materials. A full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) is used to investigate and analyze the electronic structure and magnetism of these RE(TM) 5 type structures. To better correlate the experimental results, the effective Coulomb (U) and exchange (J) interactions (Hubbard parameters) are crucial at the transition metal sites. Results show that the main propeller of magnetic anisotropy in these compounds is the cobalt atoms at the 2c sites not the 3g sites. This site-specific property and site preference energetics are used to replace 3g sites with non-critical elements such as iron that exhibits a larger magnetic moment. Based on this strategic replacement, we predict two new compounds that have a larger hardness parameter with a relatively large energy product due to the atomic dilution caused by interstitial addition of nitrogen in the compounds: CeCo 2 Fe 3 N 2 and LaCo 2 Fe 3 N 2 .

Rare-earths↗

A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate

Diffusion regulates a vast number of materials properties and phenomena such as creep, the focus of the present work. However, a deep understanding of the effect of how each alloying element in a Ni-base superalloy affects properties such as diffusion and creep is far from complete. Here, in this study, we report temperature-dependent dilute solute diffusion coefficients and their implications to tailor the creep rate for 26 transition metal solute elements, X's, in fcc Ni using first-principles calculations. Calculations are performed using the five-frequency model for dilute solute diffusion and the nudged elastic band method within the local density approximation. Thermodynamic properties at finite temperatures for all configurations are calculated using the quasi-harmonic Debye model. In general, the fastest diffusing solute elements in Ni are found at the left side of the periodic table and the slowest diffusing solute elements are found in group VIIB. In particular, the present work indicates that the diffusivity of the dilute solute elements is correlated to the compressibility of each solute element on the respective Ni 31 X supercell, and not as strongly to the ionic radius of the solute elements, as previously suggested. Finally, results from the diffusivity study are combined with the previous results of elastic constants and stacking fault energies, and hence, a relative creep rate ratio for these 26 solute elements is modeled. It is shown that in most cases, slower diffusing solute elements provide the most creep resistance. This is true even at higher temperatures, due mainly to the solute's strong bonding with Ni atoms in the host lattice.

36 MATERIALS SCIENCE↗

The SCALE/AMPX multigroup cross section processing for fast reactor analysis

The SCALE/AMPX multigroup (MG) cross section processing procedure has been updated to minimize reactivity differences for fast reactor designs and boiling water reactors (BWRs) with very high void fractions to provide excellent agreement with continuous-energy reference calculations. SCALE MG calculations are widely applied to thermal spectrum light-water reactor (LWR) systems as well as fast spectrum metallic systems of interest to National Nuclear Security Administration. With growing interest from industry and regulators in applying SCALE for the design of fast spectrum reactors, both sodium and molten salt, and in the licensing of power up rates for BWRs, it is desirable to review the SCALE/AMPX procedure for unresolved resonance self-shielded data and high energy neutron spectra. The data were improved by generating MG unresolved resonance data based on the analytic probability table method with the narrow resonance approximation as well as the use of a very fine group structure typically used in fast system analysis. This study focused on verifying the probability table and the SCALE/AMPX MG cross section processing procedure by performing reaction rate analysis and benchmark calculations for various fast reactor and high void BWR systems. Here, results indicate that the improved SCALE/AMPX MG cross section processing provides excellent results for the fast reactor analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

An efficient computational method for solving nonlinear stochastic Itô integral equations: Application for stochastic problems in physics

Because of the nonlinearity, closed-form solutions of many important stochastic functional equations are virtually impossible to obtain. Thus, numerical solutions are a viable alternative. In this paper, a new computational method based on the generalized hat basis functions together with their stochastic operational matrix of Itô-integration is proposed for solving nonlinear stochastic Itô integral equations in large intervals. In the proposed method, a new technique for computing nonlinear terms in such problems is presented. The main advantage of the proposed method is that it transforms problems under consideration into nonlinear systems of algebraic equations which can be simply solved. Error analysis of the proposed method is investigated and also the efficiency of this method is shown on some concrete examples. The obtained results reveal that the proposed method is very accurate and efficient. As two useful applications, the proposed method is applied to obtain approximate solutions of the stochastic population growth models and stochastic pendulum problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Maximum energy product at elevated temperatures for hexagonal strontium ferrite (SrFe12O19) magnet

The electronic structure of hexagonal strontium ferrite (SrFe12O19) was calculated based on the density functional theory (DFT) and generalized gradient approximation (GGA). The GGA+U method was used to improve the description of localized Fe 3d electrons. Three different effective U (U-eff) values of 3.7, 7.0, and 10.3 eV were used to calculate three sets of exchange integrals for 21 excited states. We then calculated the temperature dependence of magnetic moments m(T) for the five sublattices (2a, 2b, 12k, 4f(1), and 4f(2)) using the exchange integrals. The m(T) of the five sublattices are inter related to the nearest neighbors, where the spins are mostly anti-ferromagnetically coupled. The five sublattice m(T) were used to ()brain the saturation magnetization M-s(T) of SrFe12O19, which is in good agreement with the experimental values. The temperature dependence of maximum energy product. ((BII)(max)(T)) was calculated using the calculated M-s(T). (C) 2013 Elsevier B.V. All rights reserved.

Park, J↗

Theoretical investigations of the physical properties of zircon-type YVO{sub 4}

The crystal structure, electronic properties, elastic properties, hardness and thermodynamic properties of the laser host material zircon-type YVO{sub 4} are studied using the pseudopotential plane wave method within the local density approximation (LDA) and generalized gradient approximation (GGA). The calculated ground state values such as lattice parameter, bulk modulus and its pressure derivative, the band structure and densities of states were in favorable agreement with previous works and the existed experimental data. The elastic constants C{sub ij}, the aggregate elastic moduli (B, G, E), Poisson's ratio and elastic anisotropy have been investigated. In YVO{sub 4}, V-O bonds with shorter bond length and larger Mulliken population make great contribution to hardness than Y-O bonds. Using quasi-harmonic Debye model considering the phonon effects, bulk modulus, heat capacity and thermal expansion coefficient of YVO{sub 4} are calculated within a range of 0-6 GPa and 0-1200 K. - Graphical Abstract: (a) Directional dependence of Young's modulus in zircon-type YVO{sub 4} and (b) projections of the directional dependent Young's modulus in different planes for zircon-type YVO{sub 4}. The units are in GPa. Highlights: Black-Right-Pointing-Pointer This paper systematically studied the physical properties of zircon-type YVO{sub 4} from first-principles calculations. Black-Right-Pointing-Pointer Zircon-type YVO{sub 4} is mechanically stable and it is ductile for B/G>1.75 and v>0.26. Black-Right-Pointing-Pointer Universal elastic anisotropy index A{sup U} for zircon-type YVO{sub 4} is 2.41, so YVO{sub 4} is anisotropic. Black-Right-Pointing-Pointer V-O bonds with shorter bond length and larger Mulliken population make greater contribution to the hardness of YVO{sub 4}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Striking luminescence phenomena of carbon dots and their applications as a double ratiometric fluorescence probes for H2S detection

Here, we report some new observations on the luminescence of carbon dots (CDs) that are passivated with polyethylene glycol, and explored them, for the first time, as highly sensitive H2S detection probe. The as-prepared CDs have an ultraviolet (UV) emission at 350 nm and a green emission at 540 nm when excited at 270 nm, but they have only a green emission at 523 nm when excited at 365 nm. As Na2S is added to the CDs, the UV emission decreases gradually, while the green emission increases slightly, and interestingly a new emission appears at 455 nm is increased linearly in intensity with the increase of Na2S concentration. The blue emission at 455 nm is from the intrinsic core of CDs, and the green emissions at 540 or 523 nm are from their surface states, while the UV emission at 350 nm is from the anchored PEG. Both the emission intensity ratios of F-450/F-350 and F-455/F-523 show an excellent linear relationship with the Na2S concentration in the range of 0-800 mu M, and the detection limit estimated from both of them is approximately 7.0 nM, indicating our method is the most sensitive H2S CDs based detection method reported thus far. Furthermore, the detection was tested successfully for H2S imaging in live cells. We propose that the interactions of H2S with the CDs and the anchored ligands, as well as the energy transfer between the ligands and the CDs, are responsible for the luminescence responses for H2S detection. Our studies enrich the world of carbon dots with plenty of potential applications. (C) 2020 Elsevier Ltd. All rights reserved.

Bioimaging↗

Investigation of the isoscalar monopole response in the proton-rich nucleus 14 O

Deuteron inelastic scattering on 14 O was measured in inverse kinematics using an active-target time projection chamber and a magnetic spectrograph. The experimental technique enabled precise measurements of deuteron recoiling particles in coincidence with beam-like fragments detected in the spectrograph focal plane. The double differential cross section was reconstructed for scattering angles of 3–6 degrees and excitation energies up to 26 MeV. The monopole strength distribution was obtained from the data using a multipole decomposition analysis. The results were compared to quasiparticle random-phase approximation (QRPA) and generator coordinate method (GCM) calculations. The QRPA calculation accurately describes experimental data in the energy range of 13 to 26 MeV. GCM calculations assuming a 12 C (g . s .) + p + p cluster configuration were used to determine the 0 + strength in 14 O below 13 MeV. The monopole transition strength of these cluster states provides a good description of the experimental distribution in the 9–11 MeV region, while the 0$^{+}_{2}$ state accounts for only a small fraction of the experimental strength around 6 MeV.

Active target↗

A comprehensive academic and industrial survey of blockchain technology for the energy sector using fuzzy Einstein decision-making

The global energy sector is undergoing a significant transformation driven by decarbonization and digitalization, leading to the emergence of Distributed Ledger Technology (DLT) — particularly blockchain — as a promising tool for enhancing transparency, security, and efficiency in modern power systems. This study aims to provide a comprehensive academic and industrial survey of blockchain applications in the energy sector and develop a robust decision-making framework to identify and prioritize the most promising real-world use cases based on multidisciplinary criteria. A three-stage methodology was adopted: (i) a literature and market review encompassing over 300 academic publications and commercial blockchain initiatives in energy, (ii) an in-depth evaluation of the evolution and viability of blockchain initiatives in energy with the help of expert surveys, and (iii) a novel decision-making model using a q-rung orthopair fuzzy Multi-Attributive Border Approximation (q-ROF-MABAC) method under the Einstein operator. The results were compared with existing decision models to validate consistency and robustness. Nine key blockchain use case categories were identified and ranked based on technical, economic, and governance dimensions. The results demonstrated that integrating expert insights into a fuzzy logic framework helps filter out overhyped claims in the literature and prioritize realistic and high-impact applications such as green certificates, grid services, and peer-to-peer energy trading. The model’s rankings remained stable across varying weight configurations, confirming the robustness of the methodology. This study provides an evidence-based decision-support tool for researchers, industry stakeholders, and policymakers to better understand, evaluate, and adopt blockchain technologies in the energy sector.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Global stochastic optimization of stellarator coil configurations

In the construction of a stellarator, the manufacturing and assembling of the coil system is a dominant cost. These coils need to satisfy strict engineering tolerances, and if those are not met the project could be cancelled as in the case of the National Compact Stellarator Experiment (NCSX) project. Therefore, our goal is to find coil configurations that increase construction tolerances without compromising the performance of the magnetic field. In this paper, we develop a gradient-based stochastic optimization model which seeks robust stellarator coil configurations in high dimensions. In particular, we design a two-step method: first, we perform an approximate global search by a sample efficient trust-region Bayesian optimization; second, we refine the minima found in step one with a stochastic local optimizer. To this end, we introduce two stochastic local optimizers: BFGS applied to the sample average approximation; and Adam, equipped with a control variate for variance reduction. Numerical simulations performed on a W7-X-like coil configuration demonstrate that our global optimization approach finds a variety of promising local solutions at less than 0.1% of the cost of previous work, which considered solely local stochastic optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Transferable Kinetic Monte Carlo Models with Thousands of Reactions Learned from Molecular Dynamics Simulations

Molecular dynamics (MD) simulation of complex chemistry typically involves thousands of atoms propagating over millions of time steps, generating a wealth of data. Traditionally these data are used to calculate some aggregate properties of the system and then discarded, but we propose that these data can be reused to study related chemical systems. Using approximate chemical kinetic models and methods from statistical learning, we study hydrocarbon chemistries under extreme thermodynamic conditions. We discover that a single MD simulation can contain sufficient information about reactions and rates to predict the dynamics of related yet different chemical systems using kinetic Monte Carlo (KMC) simulation. Our learned KMC models identify thousands of reactions and run four orders of magnitude faster than MD. In conclusion, the transferability of these models suggests that we can viably reuse data from existing MD simulations to accelerate future simulation studies and reduce the number of new MD simulations required.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗