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At least 613 records · Page 34

Few-electron atomic ions in non-relativistic QED: The ground state

Following detailed analysis of relativistic, QED and mass corrections for helium-like and lithium-like ions with static nuclei for Z≤20 the domain of applicability of Non-Relativistic QED (NRQED) is localized for ground state energy. It is demonstrated that for both helium-like and lithium-like ions with Z≤20 the finite nuclear mass effects do not change 4–5 significant digits (s.d.), and the leading relativistic and QED effects leave unchanged 3–4 s.d. in the ground state energy. It is shown that the non-relativistic ground state energy can be interpolated with accuracy not less than 13 s.d. for Z≤12, and not less than 12 s.d. for Z≤50 for helium-like as well as for Z≤20 for lithium-like ions by a compact meromorphic function in variable λ=√(Z−Z{sub B}) (here Z{sub B} is the 2nd critical charge (Turbiner et al., 2016)), P{sub 9}(λ)∕Q{sub 5}(λ). It is found that both the Majorana formula – a second degree polynomial in Z with two free parameters – and a fourth degree polynomial in λ (a generalization of the Majorana formula) reproduce the ground state energy of the helium-like and lithium-like ions for Z≤20 in the domain of applicability of NRQED, thus, at least, 3 s.d. It is noted that ≳99.9% of the ground state energy is given by the variational energy for properly optimized trial function of the form of (anti)-symmetrized product of three (six) screened Coulomb orbitals for two-(three) electron system with 3 (7) free parameters for Z≤20, respectively. It may imply that these trial functions are, in fact, exact wavefunctions in non-relativistic QED, thus, the NRQED effective potential can be derived. It is shown that the sum of relativistic and QED effects in leading approximation - 3 s.d. - for both 2 and 3 electron systems is interpolated by 4th degree polynomial in Z for Z≤20.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

STSR-INR: Spatiotemporal super-resolution for multivariate time-varying volumetric data via implicit neural representation

Implicit neural representation (INR) has surfaced as a promising direction for solving different scientific visualization tasks due to its continuous representation and flexible input and output settings. We present STSR-INR, an INR solution for generating simultaneous spatiotemporal super-resolution for multivariate time-varying volumetric data. Inheriting the benefits of the INR-based approach, STSR-INR supports unsupervised learning and permits data upscaling with arbitrary spatial and temporal scale factors. Unlike existing GAN- or INR-based super-resolution methods, STSR-INR focuses on tackling variables or ensembles and enabling joint training across datasets of various spatiotemporal resolutions. Here we achieve this capability via a variable embedding scheme that learns latent vectors for different variables. In conjunction with a modulated structure in the network design, we employ a variational auto-decoder to optimize the learnable latent vectors to enable latent-space interpolation. To combat the slow training of INR, we leverage a multi-head strategy to improve training and inference speed with significant speedup. We demonstrate the effectiveness of STSR-INR with multiple scalar field datasets and compare it with conventional tricubic+linear interpolation and state-of-the-art deep-learning-based solutions (STNet and CoordNet).

97 MATHEMATICS AND COMPUTING↗

Modeling the adsorbate coverage distribution over a multi-faceted catalytic grain in the presence of an electric field: O/Fe from first principles

The impact of an external electric field on the concerted behavior of oxygen over a multi-faceted catalytic Fe grain is determined via the interpolation of ab initio models of oxygen adsorption on Fe(100), Fe(110), and Fe(111) in the presence of an external electric field. The application of both negative and positive electric fields weaken the adsorption strength for oxygen on all three surface facets, with Fe(110) experiencing the greatest effect. Kinetic models of a multi-faceted catalytic Fe grain show that the average oxygen coverage over the grain surface is reduced under the influence of both a negative and positive electric field, which are consistent with phase diagram results at comparable pressures. Furthermore, we show that there is a weak synergistic effect between a Pd promoter and a positive electric field on the oxygen adsorption energy, i.e. the Pd promoter and electric field combination weaken the oxygen adsorption energy to a greater degree than the simple addition of both components separately. Overall, the work shows that the application of an applied external electric field may be a useful tool in fine-tuning chemical properties of Fe-based catalysts in hydrodeoxygenation applications.

Bray, Jacob E.↗

An isogeometric finite element formulation for phase transitions on deforming surfaces

This paper presents a general theory and isogeometric finite element implementation for studying mass conserving phase transitions on deforming surfaces. The mathematical problem is governed by two coupled fourth-order nonlinear partial differential equations (PDEs) that live on an evolving two-dimensional manifold. For the phase transitions, the PDE is the Cahn–Hilliard equation for curved surfaces, which can be derived from surface mass balance in the framework of irreversible thermodynamics. For the surface deformation, the PDE is the (vector-valued) Kirchhoff–Love thin shell equation. Both PDEs can be efficiently discretized using C 1 -continuous interpolations without derivative degrees-of-freedom (dofs). Structured NURBS and unstructured spline spaces with pointwise C 1 -continuity are utilized for these interpolations. The resulting finite element formulation is discretized in time by the generalized-α scheme with adaptive time-stepping, and it is fully linearized within a monolithic Newton–Raphson approach. A curvilinear surface parameterization is used throughout the formulation to admit general surface shapes and deformations. The behavior of the coupled system is illustrated by several numerical examples exhibiting phase transitions on deforming spheres, tori and double-tori.

42 ENGINEERING↗

$\text{GPLaSDI}$: Gaussian Process-based interpretable Latent Space Dynamics Identification through deep autoencoder

Numerically solving partial differential equations (PDEs) can be challenging and computationally expensive. This has led to the development of reduced-order models (ROMs) that are accurate but faster than full order models (FOMs). Recently, machine learning advances have enabled the creation of non-linear projection methods, such as Latent Space Dynamics Identification (LaSDI). LaSDI maps full-order PDE solutions to a latent space using autoencoders and learns the system of ODEs governing the latent space dynamics. By interpolating and solving the ODE system in the reduced latent space, fast and accurate ROM predictions can be made by feeding the predicted latent space dynamics into the decoder. In this paper, we introduce GPLaSDI, a novel LaSDI-based framework that relies on Gaussian process (GP) for latent space ODE interpolations. Using GPs offers two significant advantages. First, it enables the quantification of uncertainty over the ROM predictions. Second, leveraging this prediction uncertainty allows for efficient adaptive training through a greedy selection of additional training data points. This approach does not require prior knowledge of the underlying PDEs. Consequently, GPLaSDI is inherently non-intrusive and can be applied to problems without a known PDE or its residual. Here we demonstrate the effectiveness of our approach on the Burgers equation, Vlasov equation for plasma physics, and a rising thermal bubble problem. Our proposed method achieves between 200 and 100,000 times speed-up, with up to 7% relative error.

97 MATHEMATICS AND COMPUTING↗

Modeling soot formation from solid complex fuels

A detailed model is proposed for predicting soot formation from complex solid fuels. The proposed model resolves two particle size distributions, one for soot precursors and another for soot particles. The precursor size distribution is represented with a sectional approach while the soot particle-size distribution is represented with the method of moments and an interpolative closure method is used to resolve fractional methods. Based on established mechanisms, this model includes submodels for precursor coagulation, growth, and consumption, as well as soot nucleation, surface growth, agglomeration, and consumption. The model is validated with comparisons to experimental data for two systems: coal combustion over a laminar flat-flame burner and biomass gasification. Results are presented for soot yield for three coals at three temperatures each, and for soot yield from three types of biomass at two temperatures each. These results represent a wide range of fuels and varying combustion environments, demonstrating the broad applicability of the model.

97 MATHEMATICS AND COMPUTING↗

A scalable framework for efficient coupling of thermal and microstructural simulations in additive manufacturing

Predicting microstructure evolution in metal additive manufacturing (AM) is important for process optimization, but spatiotemporal scale disparities between thermal transport and microstructure evolution create significant challenges for efficient data transfer between simulation codes. To address this, we present Stork, a scalable framework for coupling thermal and microstructural simulations. Stork uses a sparse data representation to identify and store active solidification sub-volumes, enabling highly parallel quad-linear interpolation from coarse thermal grids to fine microstructure grids without large intermediate storage. We demonstrate the framework by coupling the semi-analytic heat transfer code 3DThesis with the time-parallel cellular automata code Toucan. This approach achieves over two orders of magnitude reduction in data generation time and file size compared to prior workflows. Numerical studies show that quad-linear interpolation preserves grain morphology and crystallographic texture in laser powder bed fusion (LPBF) simulations for coarsening ratios up to 16. Overall, Stork provides a scalable pathway for high-throughput, component-scale AM simulations on modern high-performance computing systems.

36 MATERIALS SCIENCE↗

A new high-order spectral difference method for simulating viscous flows on unstructured grids with mixed-element meshes

In the present study, a spectral difference (SD) method is developed for viscous flows on meshes with a mixture of triangular and quadrilateral elements. The standard SD method for triangular elements, which employs Lagrangian interpolating functions for fluxes, is not stable when the designed accuracy of spatial discretization is third order or higher. Unlike the standard SD method, the method examined here uses vector interpolating functions in the Raviart-Thomas (RT) spaces to construct continuous flux functions on reference elements. The spectral-difference Raviart-Thomas (SDRT) method was originally proposed by Balan et al. and implemented on triangular-element meshes for invisid flow only. Our present results demonstrated that the SDRT method is stable and high-order accurate in two dimensions (2D) for a number of test problems by using triangular-, quadrilateral-, and mixed-element meshes for both inviscid and viscous flows. A stability analysis is also performed for mixed elements. Furthermore, we found our current SDRT scheme is stable for fourth-order accurate spatial discretizations. However, a stable fifth-order SDRT scheme remains to be identified.

97 MATHEMATICS AND COMPUTING↗

Enhanced MPM framework with multipatch isogeometric analysis for geotechnical applications

Achieving stable stress solutions at large strains using the Material Point Method (MPM) is challenging due to the accumulation of errors associated with geometry discretization, cell-crossing noise, and volumetric locking. Several simplified attempts exist in the literature to mitigate these errors, including higher-order frameworks. However, the stability of the MPM solution in such frameworks has been limited to simple geometries and the single-phase formulation (i.e., neglecting pore fluid). Although never explored, multipatch isogeometric analysis offers desirable qualities to simulate complex geometries while mitigating errors in the MPM. The degree of required high-order spatial integration has also never been investigated to infer a minimum limit for the stability of the stress solution in MPM. This paper presents a general-purpose numerical framework for simulating stable stresses in porous media, capturing both near incompressibility and multiphase interactions. First, the numerical framework is presented considering Non-Uniform Rational B-splines (NURBS) to perform isogeometric analysis (IGA) in MPM. Additionally, a volumetric strain smoothing algorithm is used to alleviate errors associated with volumetric locking. Second, the manifestation of cell-crossing errors is assessed via a series of problems with orders ranging from linear to cubic interpolation functions. Third, the use of NURBS is investigated and verified for problems with circular geometries. Finally, multipatch analysis is deployed to simulate plane strain and 3D penetration in soils, considering nearly incompressible elastoplastic (total stress) analysis and fully-coupled hydro-mechanical (effective stress) analysis. The stability of the solution is also analyzed for different constitutive models. From the results, it can be concluded that the framework using cubic interpolation functions with strain smoothing is the most convenient, presenting stable stress solutions for a broad range of multiphase geotechnical applications.

58 GEOSCIENCES↗

Finite spatial-grid effects in energy-conserving particle-in-cell algorithms

Finite-grid (or aliasing) instabilities are pervasive in particle-in-cell (PIC) plasma simulation algorithms, and force the modeler to resolve the smallest (Debye) length scale in the problem regardless of dynamical relevance. These instabilities originate in the aliasing of interpolation errors between mesh quantities and particles (which live in the space–time continuum). Recently, strictly energy-conserving PIC (EC-PIC) algorithms have been developed that promise enhanced robustness against aliasing instabilities. In this study, we confirm by analysis that EC-PIC is stable against aliasing instabilities for stationary plasmas. For drifting plasmas, we demonstrate by analysis and numerical experiments that, while EC-PIC algorithms are not free from these instabilities in principle, they feature a benign stability threshold for finite-temperature plasmas that make them usable in practice for a large class of problems (featuring ambipolarity and realistic ion-electron mass ratios) without the need to consider the size of the Debye length. We also demonstrate that this threshold is absent for the popular momentum-conserving PIC algorithms, which are therefore unstable for both drifting and stationary plasmas beyond a threshold in cell size compared to Debye length. Finite-grid (or aliasing) instabilities are pervasive in particle-in-cell (PIC) plasma simulation algorithms, and force the modeler to resolve the smallest (Debye) length scale in the problem regardless of dynamical relevance. These instabilities originate in the aliasing of interpolation errors between mesh quantities and particles (which live in the space–time continuum). Recently, strictly energy-conserving PIC (EC-PIC) algorithms have been developed that promise enhanced robustness against aliasing instabilities. In this study, we confirm by analysis that EC-PIC is stable against aliasing instabilities for stationary plasmas. For drifting plasmas, we demonstrate by analysis and numerical experiments that, while EC-PIC algorithms are not free from these instabilities in principle, they feature a benign stability threshold for finite-temperature plasmas that make them usable in practice for a large class of problems (featuring ambipolarity and realistic ion-electron mass ratios) without the need to consider the size of the Debye length. Finally, we also demonstrate that this threshold is absent for the popular momentum-conserving PIC algorithms, which are therefore unstable for both drifting and stationary plasmas beyond a threshold in cell size compared to Debye length.

97 MATHEMATICS AND COMPUTING↗

A hybrid adaptive multiresolution approach for the efficient simulation of reactive flows

Computational studies that use block-structured adaptive mesh refinement (AMR) approaches suffer from unnecessarily high mesh resolution in regions adjacent to important solution features. This deficiency limits the performance of AMR codes. In this work a novel hybrid adaptive multiresolution (HAMR) approach to AMR-based calculations is introduced to address this issue. The multiresolution (MR) smoothness indicators are used to identify regions of smoothness on the mesh where the computational cost of individual physics solvers may be decreased by replacing direct calculations with interpolation. We suggest an approach to balance the errors due to the adaptive discretization and the interpolation of physics quantities such that the overall accuracy of the HAMR solution is consistent with that of the MR-driven AMR solution. The performance of the HAMR scheme is evaluated for a range of test problems, from pure hydrodynamics to turbulent combustion.

97 MATHEMATICS AND COMPUTING↗

Evaluation of a data fusion approach to estimate daily PM{sub 2.5} levels in North China

PM{sub 2.5} air pollution has been a growing concern worldwide. Previous studies have conducted several techniques to estimate PM{sub 2.5} exposure spatiotemporally in China, but all these have limitations. This study was to develop a data fusion approach and compare it with kriging and Chemistry Module. Two techniques were applied to create daily spatial cover of PM{sub 2.5} in grid cells with a resolution of 10 km in North China in 2013, respectively, which was kriging with an external drift (KED) and Weather Research and Forecast Model with Chemistry Module (WRF-Chem). A data fusion technique was developed by fusing PM{sub 2.5} concentration predicted by KED and WRF-Chem, accounting for the distance from the central of grid cell to the nearest ground observations and daily spatial correlations between WRF-Chem and observations. Model performances were evaluated by comparing them with ground observations and the spatial prediction errors. KED and data fusion performed better at monitoring sites with a daily model R{sup 2} of 0.95 and 0.94, respectively and PM{sub 2.5} was overestimated by WRF-Chem (R{sup 2}=0.51). KED and data fusion performed better around the ground monitors, WRF-Chem performed relative worse with high prediction errors in the central of study domain. In our study, both KED and data fusion technique provided highly accurate PM{sub 2.5}. Current monitoring network in North China was dense enough to provide a reliable PM{sub 2.5} prediction by interpolation technique. - Highlights: • KED and data fusion model predicted daily PM{sub 2.5} with high accuracy. • WRF-Chem performed worse in PM{sub 2.5} prediction compared with KED and data fusion. • The PM{sub 2.5} monitoring network in North China was able to support reliable PM{sub 2.5} interpolation.

54 ENVIRONMENTAL SCIENCES↗

A kriging and entropy-based approach to raingauge network design

Highlights: • A kriging and entropy theory-based approach is developed for gauge network design. • The method considers both minimum estimating error andoptimum rainfall information. • The best combination is verified to be effectiveto achieve final goals. Hydrological data, such as precipitation, is fundamental for planning, designing, developing, and managing water resource projects as well as for hydrologic research. An optimal raingauge network leads to more accurate estimates of mean or point precipitation at any site over the watershed. Some studies in the past have suggested increasing gauge network density for reducing the estimation error. However, more stations mean more cost of installation and monitoring. This study proposes an approach on the basis of kriging and entropy theory to determine an optimal network design in the city of Shanghai, China. Unlike the past studies using kriging interpolation and entropy theory for network design, the approach developed in the current study not only used the kriging method as an interpolator to determine rainfall data at ungauged locations but also incorporated the minimum kriging standard error (KSE) and maximum net information (NI) content. The approach would thus lead to an optimal network and would enable the reduction of kriging standard error of precipitation estimates throughout the watershed and achieve an optimum rainfall information. This study also proposed an NI-KSE-based criterion which is dependent on a single-objective optimization. To evaluate the final optimal gauge network, areal average rainfall was estimated and its accuracy was compared with that obtained with the existing rain gauge network.

54 ENVIRONMENTAL SCIENCES↗

Parametric reduced order models for graded lattice structures

Graded lattice structures, characterized by smoothly varying mechanical properties, hold significant promise for optimizing material distribution in advanced engineering applications. However, accurately modeling these structures poses substantial computational challenges due to the continuous geometric variations within their unit cells. Here, to address these challenges, this paper introduces a novel Efficient Reduced Order Model (EROM) that integrates the Matrix Discrete Empirical Interpolation Method (MDEIM) and Discrete Empirical Interpolation Method (DEIM) with polynomial regression to efficiently manage geometric parametrization in lattice structures. Unlike traditional reduced order models (ROMs) that require extensive precomputed libraries for each geometric configuration, our approach enables continuous geometric variations through a flexible algebraic formulation, significantly reducing computational costs while preserving high accuracy. The method constructs projection matrices for individual unit cells that can be efficiently assembled into global systems, leveraging the repetitive nature of lattice structures. Numerical studies demonstrate that our EROM achieves displacement errors below 1% and von Mises stress prediction errors below 4%, coupled with computational speedups exceeding two orders of magnitude compared to full-order simulations. The proposed method's modularity and scalability make it particularly suitable for design optimization and real-time simulation of functionally graded lattice structures, with applications spanning aerospace to biomedical engineering.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Discovery of novel octane hyperboosting phenomenon in prenol biofuel/gasoline blends

This work describes the first documented case of an effect defined herein as "octane hyperboosting" by an oxygenated fuel compound, 3-methyl-2-buten-1-ol (prenol). Octane hyperboosting is characterized by the Research Octane Number (RON) of a mixture (e.g. an oxygenate biofuel blended into gasoline) exceeding the RON of the individual components in that mixture. This finding counters the widely held assumption that interpolation between the RON values of a pure compound and the base fuel provides the bounds for the RON performance of the blend. This is clearly distinct from the more commonly observed synergistic blending of oxygenates with gasoline, where the RON never exceeds the performance of the highest performing component. Octane hyperboosting was observed for blends of prenol and six different gasoline fuels with varying composition. Testing of compounds chemically similar to prenol yielded no qualitatively similar instances of octane hyperboosting, which suggests that the effect may not be widespread among fuel candidates. The phenomenon suggests an unexplored aspect of autoignition kinetics research for fuel blends, and may provide a new mechanism for significantly increasing fuel octane number, which is necessary for increasing combustion efficiency in spark ignition engines. This phenomenon also increases the potential candidate list of biofuels, as compounds hitherto discounted due to their lower pure component RON may exhibit hyperboosting behavior, and thereby enhanced performance, in blends.

octane, hyperboost, prenol, oxygenate, fuel proper↗

Detection of surface water temperature variations of Mongolian lakes benefiting from the spatially and temporally gap-filled MODIS data

Lakes provide critical water resources for human activities and ecosystems, particularly in the Mongolian Plateau (MP), which is characterized by a dry climate and a harsh environment. As a region that is sensitive to anthropogenic warming, tracking lake surface water temperature (LSWT) changes in Mongolian lakes is crucial for understanding the consequences of a warming climate on lake ecosystems. However, the long-term monitoring of LSWT is restricted by the spatiotemporal gaps in the raw imagery of remote sensing-based land surface temperature (LST), e.g., the commonly used Moderate Resolution Imaging Spectroradiometer (MODIS) LST products. This study applied an improved gap-filling method by utilizing the discrete cosine transform-based penalized least squares (DCT-PLS) strategy in the spatial domain combined with the linear interpolation (LI) algorithm in the temporal domain. The method was applied to fill gaps in the LSWT imagery of 12 representative lakes across MP. The randomly sampled high-quality MODIS LSWT values in the spatial and temporal domains were excavated as false data gaps and considered “virtual true” validation datasets. The spatial validation results showed that the estimated LSWT for all the lake cases were comparable with the “virtual true” LSWT values, with the average values of the coefficient of determination, mean absolute error, mean square error, and root mean square error being 0.98, 0.38 °C, 0.45 °C, and 0.59 °C, respectively. Meanwhile, the error of nighttime LSWT results was relatively lower than that of daytime LSWT. For temporal interpolation validation, the LI algorithm exhibited relatively better performance and could more objectively indicate the variation in LSWT. Benefiting from the spatially and temporally well-constrained data, we analyzed the interannual and intra-annual change characteristics of the LSWTs of the 12 lakes. The long-term variations of annual and seasonal mean LSWTs in the 12 selected lakes exhibited no evident trends in 2000–2020, while presented apparent interannual fluctuations. The slight changes in the average LSWTs of the 12 selected lakes were in excellent synchronization with the surrounding LST derived from the reanalysis datasets, confirming the widely reported phenomenon of “global warming hiatus” that occurred in the early 21st century. This study improves the understanding of the LSWT variations in Mongolian lakes in response to global climate change. It has the potential to provide an effective approach for monitoring LSWT changes in other large-scale studies.

54 ENVIRONMENTAL SCIENCES↗

Material point methods applied to one-dimensional shock waves and dual domain material point method with sub-points

Here, using a simple one-dimensional shock problem as an example, the present paper investigates numerical properties of the original material point method (MPM), the generalized interpolation material point (GIMP) method, the convected particle domain interpolation (CPDI) method, and the dual domain material point (DDMP) method. For a weak isothermal shock of ideal gas, the MPM cannot be used with accuracy. With a small number of particles per cell, GIMP and CPDI produce reasonable results. However, as the number of particles increases the methods fail to converge and produce pressure spikes. The DDMP method behaves in an opposite way. With a small number of particles per cell, DDMP results are unsatisfactory. As the number of particles increases, the DDMP results converge to correct solutions, but the large number of particles needed for convergence makes the method very expensive to use in these types of shock wave problems in two- or three-dimensional cases. The cause for producing the unsatisfactory DDMP results is identified. A simple improvement to the method is introduced by using sub-points. With this improvement, the DDMP method produces high quality numerical solutions with a very small number of particles. Although in the present paper, the numerical examples are one-dimensional, all derivations are for multidimensional problems. With the technique of approximately tracking particle domains of CPDI, the extension of this sub-point method to multidimensional problems is straightforward. Finally, this new method preserves the conservation properties of the DDMP method, which conserves mass and momentum exactly and conserves energy to the second order in both spatial and temporal discretizations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Lagrangian particle method with remeshing for tracer transport on the sphere

A Lagrangian particle method (called LPM) based on the flow map is presented for tracer transport on the sphere. The particles carry tracer values and are located at the centers and vertices of triangular Lagrangian panels. Remeshing is applied to control particle disorder and two schemes are compared, one using direct tracer interpolation and another using inverse flow map interpolation with sampling of the initial tracer density. Test cases include a moving-vortices flow and reversing-deformational flow with both zero and nonzero divergence, as well as smooth and discontinuous tracers. We examine the accuracy of the computed tracer density and tracer integral, and preservation of nonlinear correlation in a pair of tracers. Here, we compare results obtained using LPM and the Lin–Rood finite-volume scheme. An adaptive particle/panel refinement scheme is demonstrated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗