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At least 703 records · Page 39

A rheological model for loose sands with insights from DEM

A rheological model for loose granular media is developed to capture both solid-like and fluid-like responses during shearing. The proposed model is built by following the mathematical structure of an extended Kelvin–Voigt model, where an elastic spring and plastic slider act in parallel to a viscous damper. This arrangement requires the partition of the total stress into rate-independent and rate-dependent stress components. To model the solid-like behavior, a simple frictional plasticity model is adopted without modifications, thus contributing to the rate-independent stress. Instead, the fluid-like or rate-dependent stress is further decomposed into deviatoric and volumetric parts, by proposing a new formulation based on a combination of the μ(I) relation, originally developed under pressure-controlled shear, with a pressure-shear rate relation derived under volume-controlled shear. The proposed formulation allows the model to capture both the increase in the friction coefficient and the enhanced dilation at high shear rates. High-fidelity simulation data, obtained from discrete element method and multiscale modelling, are used to evaluate the performance of the proposed constitutive model. The model provides accurate results under both drained and undrained simple shear paths across a wide range of shear rates. Furthermore, it successfully reproduces at much lower computational cost the flowslide mobility computed through multiscale simulations, which is primarily regulated by the shear rate dependence of the material properties during the dynamic runout stage.

Elasticity↗

Human attitude analysis based on fuzzy soft differential equations with Bonferroni mean

In this paper, we model a system of fuzzy soft differential equations to analyze the behavior over the time of an individual depending on their companion’s actions under any particular situation against some decision. The Bonferroni mean (BM) is a very useful tool for group decision-making problems when arguments are interrelated to each other as Bonferroni mean can capture the interrelationship of the individual arguments. Using this ability of BM, we define Bonferroni fuzzy soft matrix (BFSM) and weighted Bonferroni fuzzy soft matrix (WBFSM) for data representation. WBFSM is a decision matrix and provide the optimum fuzzy soft constant (OFSC) which is the key element of fuzzy soft differential equation. By utilizing the OFSC, we develop a system of fuzzy soft differential equations to study a dynamical process with nonlinear uncertain and vague data. Second, we present a novel efficient technique for analyzing the future attitude of people due to their present decisions. To illustrate the practicality and feasibility of proposed technique an illustrative example is also discussed with the help of phase portrait and line graphs.

97 MATHEMATICS AND COMPUTING↗

Tuning the critical solution temperature of polymers by copolymerization

We study statistical copolymerization effects on the upper critical solution temperature (CST) of generic homopolymers by means of coarse-grained Langevin dynamics computer simulations and mean-field theory. Our systematic investigation reveals that the CST can change monotonically or non-monotonically with copolymerization, as observed in experimental studies, depending on the degree of non-additivity of the monomer (A-B) cross-interactions. The simulation findings are confirmed and qualitatively explained by a combination of a two-component Flory-de Gennes model for polymer collapse and a simple thermodynamic expansion approach. Our findings provide some rationale behind the effects of copolymerization and may be helpful for tuning CST behavior of polymers in soft material design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Application health monitoring for extreme-scale resiliency using cooperative fault management

Resiliency is and will be a critical factor in determining scientific productivity on current and exascale supercomputers, and beyond. Applications oblivious to and incapable of handling transient soft and hard errors could waste supercomputing resources or, worse, yield misleading scientific insights. In this work, we introduce a novel application-driven silent error detection and recovery strategy based on application health monitoring. Our methodology uses application output that follows known patterns, as indicators of an application's health and knowledge that violation of these patterns could be indication of faults. Information from system monitors that report hardware and software health status is used to corroborate faults. Collectively, this information is used by a fault coordinator agent to take preventive and corrective measures by applying computational steering to an application between checkpoints. This cooperative fault management system uses the Fault Tolerance Backplane as a communication channel. The benefits of this framework are demonstrated with two real application case studies, molecular dynamics, and quantum chemistry simulations, on scalable clusters with simulated memory and I/O corruptions. Lastly, the developed approach is general and can be easily applied to other applications.

97 MATHEMATICS AND COMPUTING↗

Perturbative reheating in Sneutrino-Higgs cosmology

The theory of perturbative reheating in the Sneutrino-Higgs cosmology of the B-L MSSM is presented. It is shown that following an epoch of inflation consistent with all Planck2015 data, the inflaton begins to oscillate around its minimum at zero and to reheat to various species of standard model and supersymmetric matter. The perturbative decay rates to this matter are computed, both analytically and numerically. Using these results, the Hubble parameter and the relative energy densities for each matter species, including that of the inflaton, are calculated numerically. The inflaton energy density is demonstrated to vanish at an energy scale of O (10 13 ) GeV, signaling the end of the period of reheating. The newly created matter background is shown to be in thermal equilibrium, with a reheating temperature of ≃ 1.13 × 10 13 GeV. To allow for a B-L breaking scale sufficiently smaller than the reheating scale, we extend the statistical method of determining the soft supersymmetry breaking parameters developed in previous work. The result is that one can determine a large number of phenomenologically realistic initial conditions for which the B-L breaking scale is an order of magnitude or more smaller than the reheating scale.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Magnetic nanostructuring and overcoming Brown's paradox to realize extraordinary high-temperature energy products

Nanoscience has been one of the outstanding driving forces in technology recently, arguably more so in magnetism than in any other branch of science and technology. Due to nanoscale bit size, a single computer hard disk is now able to store the text of 3,000,000 average-size books, and today’s high-performance permanent magnets—found in hybrid cars, wind turbines, and disk drives—are nanostructured to a large degree. The nanostructures ideally are designed from Co- and Fe-rich building blocks without critical rare-earth elements, and often are required to exhibit high coercivity and magnetization at elevated temperatures of typically up to 180 6C for many important permanent-magnet applications. Here we achieve this goal in exchange-coupled hard-soft composite films by effective nanostructuring of high-anisotropy HfCo7 nanoparticles with a high-magnetization Fe65Co35 phase. An analysis based on a model structure shows that the soft-phase addition improves the performance of the hard-magnetic material by mitigating Brown’s paradox in magnetism, a substantial reduction of coercivity from the anisotropy field. The nanostructures exhibit a high room-temperature energy product of about 20.3 MGOe (161.5 kJ/m3 ), which is a record for a rare earth- or Pt-free magnetic material and retain values as high as 17.1 MGOe (136.1 kJ/m3 ) at 1806C.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Snow ALbedo eVOlution (SALVO) Campaign Snow Depth and Related Surface Properties from April - June, 2024 in Utqiagivk, AK

Detailed transects of snow depths and related measurements were made with a magnaprobe along fixed lines in Utqiagvik, AK. The operator measures snow depth by plunging a rod with a sliding basket into the snow and pressing a trigger. At this point, the data logger records the distance between the tip of the rod and the height of the basket, the measurement number, the time, and the geographic location of the measurement. To measure snow depth, the rod tip must be placed at the snow-ground or snow-sea ice interface. The interface can be hard or soft; in the latter case, it is possible to “over-probe”, producing a snow depth that is too high. At times, the probe was also used to measure the depths of other interfaces within the snowpack (for example, the depth to persistent ice lenses) or the water depths of ponds atop the tundra or sea ice. When these alternative depth measurements were made, the operator recorded the location, measurement number, and composition of the alternative depth measurement in a field notebook. The data logger on the probe stores several thousand points. Data is downloaded to a computer at the end of a day or several days. Probes: We used 2 magnaprobes identified as GEO1 and GEODEL with the following serial numbers: S/N 20240416 (GEO1) and S/N P48066 (GEODEL). Note : There are three data levels available with this dataset: b3, b4, and a6. New users of these data are strongly encouraged to use the level a6 or b4 data.

54 ENVIRONMENTAL SCIENCES↗

Inferring the temperature profile of the radiative shock in the COAX experiment with shock radiography, Dante, and spectral temperature diagnostics

Predicting and modeling the behavior of experiments with radiation waves propagating through low-density foams require a detailed quantification of the numerous uncertainties present. In regimes where a prominent radiative shock is produced, key dynamical features include the shock position, temperature, and curvature and the spatial distribution and temperature of the corresponding supersonic radiation wave. The COAX experimental platform is designed to constrain numerical models of such a radiative shock propagating through a low-density foam by employing radiography for spatial and shock information, Dante for characterizing the x-ray flux from the indirectly driven target, and a novel spectral diagnostic designed to probe the temperature profile of the wave. In this work, we model COAX with parameterized 2D simulations and a Hohlraum-laser modeling package to study uncertainties in diagnosing the experiment. The inferred temperature profile of the COAX radiation transport experiments has been shown to differ from simulations more than expected from drive uncertainties that have been constrained by simultaneous soft x-ray flux and radiography measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Mechanisms of Alkali Ionic Transport in Amorphous Oxyhalides Solid State Conductors

Amorphous oxyhalides have attracted significant attention due to their relatively high ionic conductivity (1 mS cm –1 ), excellent chemical stability, mechanical softness, and facile synthesis routes via standard solid‐state reactions. These materials exhibit an ionic conductivity that is almost independent of the underlying chemistry, in stark contrast to what occurs in crystalline conductors. In this work, we employ machine learning interatomic potentials to construct large‐scale molecular dynamics trajectories encompassing hundreds of nanoseconds to obtain statistically converged transport properties. We find that the amorphous state consists of chain fragments of metal‐anion tetrahedra of various lengths. By analyzing the residence time of alkali cations migrating around tetrahedrally‐coordinated metals, we find that oxygen anions limit alkali diffusion. By computing the full Einstein expression of the ionic conductivity, we demonstrate that the alkali transference number of these materials is strongly influenced by distinct‐particles correlations, while alkali transport is dictated by uncorrelated self‐diffusion. By extending this analysis to chemical compositions AMX 2.5 O 0.75 , spanning different alkaline (A = Li, Na, K), metallic (M = Al, Ga, In), and halogen (X = Cl, Br, I) species, we clarify why the diffusion properties of these materials remain largely insensitive to variations in atomic isovalent chemistry.

amorphous materials↗

Evaluating route to impact convergence of the harmonic balance method for piecewise-smooth systems

Here in this work, we investigate the applicability of the harmonic balance method (HBM) to predict periodic solutions of a single degree-of-freedom forced Duffing oscillator with freeplay nonlinearity. By studying the route to impact, which refers to a parametric study as the contact stiffness increases from soft to hard, the convergence behavior of the HBM can be understood in terms of the strength of the non-smooth forcing term. HBM results are compared to time-integration results to facilitate an evaluation of the accuracy of nonlinear periodic responses. An additional contribution of this study is to perform convergence and stability analysis specifically for isolas generated by the non-smooth nonlinearity. Residual error analysis is used to determine the approximate number of harmonics required to get results accurate to a given error tolerance. Hill’s method and Floquet theory are employed to compute the stability of periodic solutions and identify the types of bifurcations in the system.

42 ENGINEERING↗

Soft X-ray Absorption Spectroscopy of Liquids and Solutions.

X-ray absorption spectroscopy (XAS) is an electronic absorption technique for which the initial state is a deeply buried core level. The photon energies corresponding to such transitions are governed primarily by the binding energies of the initial state. Because the binding energies of core electrons vary significantly among atomic species, this makes XAS an element-selective spectroscopy. Proper interpretation of XA spectra can provide detailed information on the local chemical and geometric environment of the target atom. The introduction of liquid microjet and flow cell technologies into XAS experiments has enabled the general study of liquid samples. Liquids studied to date include water, alcohols, and solutions with relevance to biology and energy technology. This Review summarizes the experimental techniques employed in XAS studies of liquid samples and computational methods used for interpretation of the resulting spectra and summarizes salient experiments and results obtained in the XAS investigations of liquids.

Smith, Jacob W↗

The Cambrian Evolutionary Explosion: Novel Evidence from Fossils Studied by X-ray Tomography

The Cambrian explosion (from 542 million years to 488 million years ago) is one of the greatest mysteries in evolutionary biology. It wasn't until this period that complex organisms became common and diverse. the magnitude of the event can be understood based on the contrast between the biota and the degree of diversity of the fossils from both sides. great advances have been made in Cambrian palaeontology over the past century, especially the discovery of the well-preserved soft-bodied fauna from the Middle Cambrian Burgess Shale and the Lower Cambrian Maotianshan Shale deposits. The Cambrian side of the "Cambrian explosion" is richly illustrated and contrasts greatly with the Precambrian side. The study of these extraordinarily preserved fossil biota is extremely difficult. A major challenge is 3-D reconstruction and determining the patter of the cell organization in Weng'an embryos and their buried structures in Maotianshan Shale fossils. This talk will show that two recent technological approaches, propagation phase contrast synchrotron x-ray microtomography and microtomography, provide unique analytical tools that permit the nondestructive computational examination and visualization of the internal and buried characters in virtual sections in any plane, and virtual 3-D depictions of internal structures.

59 BASIC BIOLOGICAL SCIENCES↗

Probing flow-induced nanostructure of complex fluids in arbitrary 2D flows using a fluidic four-roll mill (FFoRM)

Abstract Engineering flow processes to direct the microscopic structure of soft materials represents a growing area of materials research. In situ small-angle neutron scattering under flow (flow-SANS) is an attractive probe of fluid microstructure under simulated processing conditions, but current capabilities require many different sample environments to fully interrogate the deformations a fluid experiences in a realistic processing flow. Inspired by recent advances in microfluidics, we present a fluidic four-roll mill (FFoRM) capable of producing tunable 2D flow fields for in situ SANS measurements, that is intended to allow characterization of complex fluid nanostructure under arbitrary complex flows within a single sample environment. Computational fluid dynamics simulations are used to design a FFoRM that produces spatially homogeneous and sufficiently strong deformation fields. Particle tracking velocimetry experiments are then used to characterize the flows produced in the FFoRM for several classes of non-Newtonian fluids. Finally, a putative FFoRM-SANS workflow is demonstrated and validated through the characterization of flow-induced orientation in a semi-dilute cellulose nanocrystal dispersion under a range of 2D deformations. These novel experiments confirm that, for steady state straining flows at moderate strain rates, the nanocrystals orient along the principal strain-rate axis, in agreement with theories for rigid, rod-like Brownian particles in a homogeneous flow.

36 MATERIALS SCIENCE↗

Understanding Spin Coherence in Polyoxometalate-Based Molecular Qubits

This research advances the understanding of spin decoherence mechanisms and addresses the grand challenges in quantum information science of generating and stabilizing quantum states that may be manipulated with single-atom precision. It is accomplished using unique capabilities developed at PNNL for ion soft landing and spatially resolved vibrational spectroscopy of well-defined supported molecular qubit (MQ) arrays. It addresses knowledge gaps impeding the development of MQ-based quantum devices by answering two scientific questions: 1) Can we minimize spin-lattice relaxation rates by tuning the substrate-MQ interface? 2) What is the optimum number of spin centers that enables sufficient coherent signal generation prior to decoherence through inter-MQ and MQ-support interactions? The objective is to develop predictive design principles for prolonging spin coherence lifetimes in arrays of optically-addressable MQs for quantum computing applications.

97 MATHEMATICS AND COMPUTING↗

Identifying Topological Defects in Lamellar Phases through Contour Analysis of Complex Wave Fields

Lamellar phases frequently contain structural imperfections that significantly affect their behaviors and properties. Our previous research successfully reconstructed real-space configurations of defective lamellar phases from diffuse scattering patterns, indicating the presence of phase vortices as a potential method for identifying topological defects disrupting the smectic ordering. Here, this report presents a mathematical framework using regularized wave fields to represent defective lamellar structures in real space. Phase singularities, resulting from the interference of random waves and indicating lamellar order disruption, are identified through a contour integral. These wave fields, derived from coherent scattering in reciprocal space, were validated via computational benchmarks analyzing small-angle neutron scattering data from AOT surfactant solutions, facilitating further statistical analysis of the defects. Our study highlights the potential to extract meaningful information about topological defects in lyotropic phases by inversely analyzing experimentally measured two-point static correlations. Our method allows for detailed structural analysis of various lyotropic phases, both particulate and nonparticulate, in their quiescent states and facilitates quantitative investigation of defects’ role in phase transitions. By integrating small-angle scattering, deep learning, and vortex tangle analysis, our comprehensive approach shows promise in addressing complex challenges in the structural analysis of soft matter systems.

36 MATERIALS SCIENCE↗

Towards quasi-transverse momentum dependent PDFs computable on the lattice

Transverse momentum dependent parton distributions (TMDPDFs) which appear in factorized cross sections involve infinite Wilson lines with edges on or close to the light-cone. Since these TMDPDFs are not directly calculable with a Euclidean path integral in lattice QCD, we study the construction of quasi-TMDPDFs with finite-length spacelike Wilson lines that are amenable to such calculations. We define an infrared consistency test to determine which quasi-TMDPDF definitions are related to the TMDPDF, by carrying out a one-loop study of infrared logarithms of transverse position b T ~Λ QCD -1 , which must agree between them. This agreement is a necessary condition for the two quantities to be related by perturbative matching. TMDPDFs necessarily involve combining a hadron matrix element, which nominally depends on a single light-cone direction, with soft matrix elements that necessarily depend on two light-cone directions. We show at one loop that the simplest definitions of the quasi hadron matrix element, the quasi soft matrix element, and the resulting quasi-TMDPDF all fail the infrared consistency test. Ratios of impact parameter quasi-TMDPDFs still provide nontrivial information about the TMD-PDFs, and are more robust since the soft matrix elements cancel. We show at one loop that such quasi ratios can be matched to ratios of the corresponding TMDPDFs. We also introduce a modified “bent” quasi soft matrix element which yields a quasi-TMDPDF that passes the consistency test with the TMDPDF at one loop, and discuss potential issues at higher orders.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Depth-dependent Vertical-to-Horizontal (V/H) Ratios of Free-Field Ground Motion Response Spectra for Deeply Embedded Nuclear Structures

This report documents the results of a study to determine the depth-dependent V/H ratios of ground motion response spectra in the free field. The V/H ratios reported herein were developed from a worldwide database of surface and downhole acceleration recordings obtained from 45 vertical array stations. This database was specifically compiled for this project, and includes information from a diversity of active tectonic regions (California, Alaska, Taiwan, Japan), site conditions (rock to soft soil), ground motion intensity levels (PGAs between 0.01 g and 0.50 g), magnitudes (between ML 2.78 and JMA 8.1), epicentral distances (between 3.2 km and 812 km), and source depths (between 1.2 km and 112 km), as well as sensors at surface and at a wide range of depths relevant to the project. To study the significance of the depth effect, V/H ratios from all the records were sorted into a number of depth bins relevant to the project, and statistics (average, standard deviation, coefficient of variation, 16th, 50th, and 84th percentiles) of the V/H ratios within each bin were computed. Similar analyses were repeated, controlling for different site conditions, ground motion intensity levels, array locations, and source depths, to study their relative effect on the V/H ratios. Our findings confirm the importance of the depth effect on the V/H ratios. The research findings in this report can be used to provide guidance on the significance of the depth effect, and the extent to which this effect should be considered in the seismic design of deeply embedded SMR structures and NPP structures in general.

42 ENGINEERING↗