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At least 487 records · Page 27

Semi-analytical covariance matrices for two-point correlation function for DESI 2024 data

We present an optimized way of producing the fast semi-analytical covariance matrices for the Legendre moments of the two-point correlation function, taking into account survey geometry and mimicking the non-Gaussian effects. We validate the approach on simulated (mock) catalogs for different galaxy types, representative of the Dark Energy Spectroscopic Instrument (DESI) Data Release 1, used in 2024 analyses. We find only a few percent differences between the mock sample covariance matrix and our results, which can be expected given the approximate nature of the mocks, although we do identify discrepancies between the shot-noise properties of the DESI fiber assignment algorithm and the faster approximation (emulator) used in the mocks. Importantly, we find a close agreement (≤ 8% relative differences) in the projected errorbars for distance scale parameters for the baryon acoustic oscillation measurements. This confirms our method as an attractive alternative to simulation-based covariance matrices, especially for non-standard models or galaxy sample selections, making it particularly relevant to the broad current and future analyses of DESI data.

79 ASTRONOMY AND ASTROPHYSICS↗

A T-matrix theory of galactic heavy-ion fragmentation

The theory of galactic heavy ion fragmentation is furthered by incorporating a T matrix approach into the description of the three step process of abrasion, ablation, and final state interations. The connection between this T matrix and the interaction potential is derived. For resonant states, the substitution of complex energies for real energies in the transition rate is formerly justified for up to third order processes. The previously developed abrasion-ablation fragmentation theory is rederived from first principles and is shown to result from time ordering, classical probability, and zero width resonance approximations. Improvements in the accuracy of the total fragmentation cross sections require an alternative to the latter two approximations. A Lorentz invariant differential abrasion-ablation cross section is derived which explicitly includes the previously derived abrasion total cross sections. It is demonstrated that spectral and angular distributions can be obtained from the general Lorentz invariant form.

Norbury, J. W.↗

The major nucleoside triphosphatase in pea (Pisum sativum L.) nuclei and in rat liver nuclei share common epitopes also present in nuclear lamins

The major nucleoside triphosphatase (NTPase) activities in mammalian and pea (Pisum sativum L.) nuclei are associated with enzymes that are very similar both biochemically and immunochemically. The major NTPase from rat liver nuclei appears to be a 46-kD enzyme that represents the N-terminal portion of lamins A and C, two lamina proteins that apparently arise from the same gene by alternate splicing. Monoclonal antibody (MAb) G2, raised to human lamin C, both immunoprecipitates the major (47 kD) NTPase in pea nuclei and recognizes it in western blot analyses. A polyclonal antibody preparation raised to the 47-kD pea NTPase (pc480) reacts with the same lamin bands that are recognized by MAb G2 in mammalian nuclei. The pc480 antibodies also bind to the same lamin-like bands in pea nuclear envelope-matrix preparations that are recognized by G2 and three other MAbs known to bind to mammalian lamins. In immunofluorescence assays, pc480 and anti-lamin antibodies stain both cytoplasmic and nuclear antigens in plant cells, with slightly enhanced staining along the periphery of the nuclei. These results indicate that the pea and rat liver NTPases are structurally similar and that, in pea nuclei as in rat liver nuclei, the major NTPase is probably derived from a lamin precursor by proteolysis.

Non-NASA Center↗

Role of Probabilistic Micromechanics Modeling in Establishing Design Allowables in Composites

One of the major challenges in designing with any new material, and particularly with advanced composite materials, is the fidelity of material design allowables. In the case of composite materials, the concern arises from the inherent nature of these materials, i.e., their heterogeneous make-up and the various factors that affect their properties in a specific design environment. Composites have various scales - micro, macro, laminate and structural, as well as numerous other fabrication related parameters. Many advanced composites in aerospace applications involve complex two- and three-dimensional fiber architectures and requires high-temperature processing. Since there are uncertainties associated with each of these, the observed behavior of composite materials shows scatter. Evaluating the effect of each of these variables on the observed scatter in composite properties solely by teSting is cost and time prohibitive. One alternative is to evaluate these effects by computational simulation. The authors have developed probabilistic composite micromechanics techniques by combining woven composite micromechanics and Fast Probability Integration (FPI) techniques to address these issues. In this paper these techniques will be described and demonstrated through selected examples. Results in the form of cumulative distribution functions (CDF) of the composite properties of a MI (melt-infiltrated) SiC/SiC (silicon carbide fiber in a silicon carbide matrix) Composite will be presented. A CDF is a relationship defined by the value of the property (the response variable) with respect to the cumulative probability of occurrence. Furthermore, input variables causing scatter are identified and ranked based upon their sensitivity magnitude. Sensitivity information is very valuable in quality control. How these results can be utilized to develop design allowables so that these materials may be used by structural analysts/designers will also be discussed.

Mital, Subodh K.↗

Enhancing photoionization rate calculations in low-temperature plasmas using spectral methods

Photoionization plays a central role in the development of streamer discharges and other non-equilibrium plasma phenomena. It creates seed electrons, which are essential for positive streamer propagation, allowing the ionization front to move forward. Because of this, accurate modeling of photoionization is very important for predicting streamer behavior and plasma evolution. The photoionization process in air (N 2 – O 2 mixture) is often described by the Zheleznyak model (1982). This model is usually solved through Helmholtz-type equations that approximate the Zheleznyak photoionization model (Zheleznyak et al. 1982) as Partial Differential Equations (PDEs). Conventional numerical methods, such as the Finite Difference Method (FDM) or Finite Volume Method (FVM), are widely used to solve these equations. Although they are prevalent, the computational cost of these methods due to their need for matrix operations and iterative solver is demanding. To address this challenge, this work develops a spectral solver based on the Fast Fourier Transform (FFT) combined with Discrete Cosine Transform (DCT) and Discrete Sine Transform (DST) to calculate the photoionization rate efficiently in an axisymmetric cylindrical domain. This method naturally satisfies the boundary conditions used in the model and converts the PDE into algebraic ones in spectral space. Thus, avoids the need for iterative matrix solvers. When compared with FDM results, it is demonstrated that the new solver not only maintains accuracy, but also reduces the computational cost, showing a performance increase of approximately 100 compared to FDM over a wide range of problem sizes. The method is parallelized using Message Passing Interface (MPI) and has been integrated into a fluid plasma model for streamer simulation. Here, this FFT-based approach provides a fast and reliable alternative for calculating photoionization in fluid models, helping large-scale plasma simulations run faster and efficiently, and allows higher-resolution simulation without extra computational cost.

Axisymmetric system↗

New method for fitting coefficients in standard model effective theory

We present an alternative method for carrying out a principal-component analysis of Wilson coefficients in standard model effective field theory (SMEFT). The method is based on singular-value decomposition (SVD). The SVD method provides information about the sensitivity of experimental observables to physics beyond the standard model that is not accessible in the Fisher-information method. In principle, the SVD method can also have computational advantages over diagonalization of the Fisher information matrix. We demonstrate the SVD method by applying it to the dimension-6 coefficients for the process of top-quark decay to a b quark and a W boson and use this example to illustrate some pitfalls in widely used fitting procedures. We also outline an iterative procedure for applying the SVD method to dimension-8 SMEFT coefficients.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

SiC or B4C-B/low strategic element content composite

Advancements in materials technologies are needed to provide the aerospace industry with alternate material options in the event of future strategic metal shortages and to optimize performance of engines. Composite materials are promising candidates for such an application. The potential of SiC and B4C-B filament reinforced low strategic element iron-base alloy content composites or use at 760 to 870 C is considered. A limiting factor towards developing this material for high temperature use has been the reaction between the filament and matrix material during fabrication and service which degrades filament strength. A low temperature fabrication process to limit filament/matrix reaction is being developed which involves the use of hollow cathode sputtering to coat the filaments with iron-base alloys of various compositions. An investigation is being conducted to determine the interfacial reaction effects of SiC and B4C-B filaments with iron-base alloys to develop an understanding of filament/matrix alloy compatibility for 760 to 870 C service.

Petrasek, D. W.↗

Organic/Inorganic Polymeric Composites for Heat-Transfer Reduction

Organic/inorganic polymeric composite materials have been invented with significant reduction in heat-transfer properties. Measured decreases of 20-50 percent in thermal conductivity versus that of the unmodified polymer matrix have been attained. These novel composite materials also maintain mechanical properties of the unmodified polymer matrix. The present embodiments are applicable, but not limited to: racing applications, aerospace applications, textile industry, electronic applications, military hardware improvements, and even food service industries. One specific application of the polymeric composition is for use in tanks, pipes, valves, structural supports, and components for hot or cold fluid process systems where heat flow through materials is problematic and not desired. With respect to thermal conductivity and physical properties, these materials are superior alternatives to prior composite materials. These materials may prove useful as substitutes for metals in some cryogenic applications. A material of this type can be made from a blend of thermoplastics, elastomers, and appropriate additives and processed on normal polymer processing equipment. The resulting processed organic/inorganic composite can be made into fibers, molded, or otherwise processed into useable articles.

Smith, Trent↗

Multiscale Progressive Failure Analysis of 3D Woven Composites

Application of three-dimensional (3D) woven composites is growing as an alternative to the use of ply-based composite materials. However, the design, analysis, modeling, and optimization of these materials is more challenging due to their complex and inherently multiscale geometries. Herein, a multiscale modeling procedure, based on efficient, semi-analytical micromechanical theories rather than the traditional finite element approach, is presented and applied to a 3D woven carbon–epoxy composite. A crack-band progressive damage model was employed for the matrix constituent to capture the globally observed nonlinear response. Realistic microstructural dimensions and tow-fiber volume fractions were determined from detailed X-ray computed tomography (CT) and scanning electron microscopy data. Pre-existing binder-tow disbonds and weft-tow waviness, observed in X-ray CT scans of the composite, were also included in the model. The results were compared with experimental data for the in-plane tensile and shear behavior of the composite. The tensile predictions exhibited good correlations with the test data. While the model was able to capture the less brittle nature of the in-plane shear response, quantitative measures were underpredicted to some degree.

3D woven composites↗

Formation of thin sulfide rinds on the CM parent body

Many of the textures that are observed in CM chondrites have been alternately assigned nebular, parent-body, or combined nebular-parent body origins. Since it is very difficult to substantiate the production of complex textures in the nebula, an alternate approach to this problem is to rigorously determine which of the observable textures could have been produced by reasonable aqueous alteration processes on the CM parent body. Potential parent body reactions involving S deserve special attention because S-bearing phase define many important CM textures, such as rims. We have examined the possibility that the thin (about 5 microns) rinds of sulfides observed around some partially dissolved olivines within the chondrules and matrixes of CM chondrites were formed by the preferential precipitation of sulfides at or near dissolving olivine boundaries during parent-body alteration. Our model defines two infinite and parallel planes of olivine that are separated by pure water. Average separation distances between olivine grains in CM chondrites at the time of accretion (about 100-200 microns) were estimated by assuming a closed system fluid/rock ratio of 45% and varying the bimodal grain-size distribution. We restrict our calculations to the case of an isochemical system with sufficient bisulfide in solution to account for precipitation of pyrrhotite at STP. Our model examines the possibility that dissolving olivines with compositions between Fo(sub 0.9) and Fo(sub 0.4) can produce a strong gradient of Fe(2+) at pHs from 7 to 12 such that the precipitation of pyrrhotite will be initiated at the olivine-fluid boundary. Since CM phase equilibria is consistent with highly reducing conditions, Fe released by olivines would largely remain in solution as Fe(2+) until the solubility product of a Fe(2+) bearing phase was exceeded. Our calculations indicate that all examined combinations of olivine composition and pH yield a strong Fe(2+) gradient at the time the pyrrhotite solubility is exceeded near the olivine-fluid boundary. This favors the initiation of sulfide precipitation around dissolving olivines. However, sulfide rinds are not observed around all partially dissolved olivine grains in CM chondrites, which suggests that the availability of aqueous sulfide species limits the production of the thin sulfide rinds.

Browning, L. B.↗

Physics-Informed Machine Learning Model for Ceramic Matrix Composite Creep

A physics-informed recurrent neural network (RNN) based surrogate model is developed to emulate the nonlinear, time-dependent constitutive behavior of ceramic matrix composites (CMCs) driven by matrix damage and constituent creep at the microscale. Physics-informed constraints are introduced into the surrogate model through regularization to ground the prediction in physics and improve its predictive capabilities. Training data is generated using the high-fidelity generalized method of cells (HFGMC) approach which calls appropriate creep and damage models for each of the constituents. This coupling permits simulating the nonlinear behavior of CMCs based on constituent response at the microscale along with microstructural features such as fiber and porosity volume fraction and fiber radius. The microscale repeating unit cell is loaded under creep fatigue conditions to replicate the material loading experienced in a turbine engine. Therefore, the RNN-based surrogate model is tasked with predicting, as a function of variable input stress sequence, temperature, and microstructural features, the resulting strain history response while satisfying physical constraints related to creep rate, isochoric inelastic deformation, and strain energy density. The trained surrogate model is shown to effectively match the strain history over quantified distributions of microstructural features and relevant loading regimes and temperatures. Neural network based surrogate models can offer efficient alternatives to running computationally intensive multiscale material models to simulate the nonlinear response of large structural models. Therefore, the presented work provides evidence towards the feasibility of developing, training, and running such models for CMCs with complex microstructures, nonlinear time-dependent material response, and under non-monotonic loading conditions.

ceramic matrix composites↗

Structural uniformity and compositional homogeneity of solid-phase alloyed rod

Solid-phase processes have emerged as an alternative to fusion-based alloying to avoid coarse microstructures, undesirable phase formation, and high energy consumption. However, achieving uniform distribution of alloying elements during friction-based processing remains challenging due to highly heterogeneous thermomechanical conditions. This work evaluates the structural uniformity and compositional homogeneity of Al–Cu–Zn alloyed rods produced by friction extrusion (FE) and establishes the role of the rotational speed to feed rate ratio (N/V) on alloying effectiveness. A systematic matrix of FE experiments was conducted at constant extrusion ratio with N/V values ranging from 3.7 to 300. Compositional uniformity was assessed along the rod length (ICP-OES), in three dimensions (X-ray computed tomography), and at the microscale (SEM–EDS), supported by a gray-level co-occurrence matrix (GLCM)–based homogeneity metric. Smoothed particle hydrodynamics (SPH) simulations were used to reveal material flow and thermomechanical fields. Results show that N/V = 100 produces a high-shear mixing zone that eliminates the unmixed core and enables near-full dissolution and dispersion of Cu and Zn. At lower N/V, a laminar flow region persists at the rod center, causing segregation and large composition gradients. The combined experimental–computational analysis provides mechanistic insight into the transition from fragmented particle dispersion to thermomechanically assisted metallurgical mixing. This study establishes processing–structure relationships for solid-phase alloying and provides guidance for achieving homogenized compositions comparable to wrought alloys via rapid, scalable FE processing.

Aluminum↗

In-Silico Design of Next Generation Cellulose-Derived Packaging Materials (CRADA Final Report)

Developing sustainable solutions for single-use packaging is an important objective to combat the environmental crisis of plastics pollution. Most embodiments of cellulose-based packaging materials, including CellophaneTM, are completely biodegradable in both terrestrial and marine environments. However, petroleum-derived alternatives offer some performance advantages for metrics such as moisture barriers and mechanical properties. This project leverages molecular dynamics simulation to investigate how molecular modifications to cellulose-based polymer assemblies impact their material properties. An important performance criterion for the modified materials was to retain biodegradability; thus, modifications by naturally occurring, biodegradable additives were the focus of this study. Specifically, we developed models with xylan and lignin of varying monomeric compositions into the cellulose matrix. The mechanical properties were investigated by performing stress-strain simulations, and the water barrier and hydrophobicity were investigated by simulating the water contact angle. Our findings indicate that the incorporation of xylan into the cellulose matrix tends to increase the mechanical properties with an optimal loading of ~27 wt%. We also predict that orienting the nanoscale directionality of the xylan chains such that they are perpendicular to the cellulose fibrils will dramatically increase mechanical strength. In contrast, the incorporation of lignin tends to weaken the composite at all loadings investigated. Simulations of water contact angle predicted that coating polymers on the surface of the cellulose assembly creates a more hydrophobic surface than incorporating them throughout the matrix. Of the coatings investigated, lignin resulted in the most hydrophobic surface, followed by pectin and keratin, which both imparted modest increases in hydrophobicity. Future experimental work done by Futamura will focus on designing material prototypes to capitalize on the predictions of performance enhancement obtained from molecular modeling. While substantial progress was made by the simulations performed in this project, there still exists a vast parameter space that we were unable to investigate, including branching, functional group decoration, and degree of polymerization of polymer additives. However, the methods developed in this initial investigation will facilitate more rapid evaluation of the impact of molecular characteristics on the performance of biopolymer composite materials and thereby accelerate future materials discovery efforts in this area.

36 MATERIALS SCIENCE↗

Unsteady Solution of Non-Linear Differential Equations Using Walsh Function Series

Walsh functions form an orthonormal basis set consisting of square waves. The discontinuous nature of square waves make the system well suited for representing functions with discontinuities. The product of any two Walsh functions is another Walsh function - a feature that can radically change an algorithm for solving non-linear partial differential equations (PDEs). The solution algorithm of non-linear differential equations using Walsh function series is unique in that integrals and derivatives may be computed using simple matrix multiplication of series representations of functions. Solutions to PDEs are derived as functions of wave component amplitude. Three sample problems are presented to illustrate the Walsh function series approach to solving unsteady PDEs. These include an advection equation, a Burgers equation, and a Riemann problem. The sample problems demonstrate the use of the Walsh function solution algorithms, exploiting Fast Walsh Transforms in multi-dimensions (O(Nlog(N))). Details of a Fast Walsh Reciprocal, defined here for the first time, enable inversion of aWalsh Symmetric Matrix in O(Nlog(N)) operations. Walsh functions have been derived using a fractal recursion algorithm and these fractal patterns are observed in the progression of pairs of wave number amplitudes in the solutions. These patterns are most easily observed in a remapping defined as a fractal fingerprint (FFP). A prolongation of existing solutions to the next highest order exploits these patterns. The algorithms presented here are considered a work in progress that provide new alternatives and new insights into the solution of non-linear PDEs.

Gnoffo, Peter A.↗

Dynamics of Emim + in [Emim][TFSI]/LiTFSI Solutions as Bulk and under Confinement in a Quasi-liquid Solid Electrolyte

Quasi-liquid solid electrolytes are a promising alternative for next-generation Li batteries. Furthermore, these systems combine the safety of solid electrolytes with the desired properties of liquids and are typically formed by solutions of Li salts in ionic liquids incorporated into solid matrices. Here, we present a fundamental understanding of the transport properties in solutions of lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([Emim][TFSI]), either in bulk form or incorporated in a boron nitride (BN) matrix. We performed a series of quasi-elastic neutron scattering experiments that, given the high incoherent neutron scattering cross section of hydrogen, allowed us to focus on the Emim + dynamics. First, [Emim][TFSI]/LiTFSI solutions (0.5 and 2.5 mol·kg –1 ) were investigated and we show how the increase in the concentration reduces the Emim+ mobility and increases the activation energy of their long-range motions. Then, the 0.5 mol·kg –1 solution was incorporated into the BN matrix and we report that the diffusivities of the Emim + cations that remain mobile under confinement are highly accelerated in comparison with the bulk sample and the activation energy of these motions is drastically reduced. We present the experimental evidence that this effect is related to the content of the Emim+ cations immobilized near the surfaces of the BN pores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Light-wave control of correlated materials using quantum magnetism during time-periodic modulation of coherent transport

Light–wave quantum electronics utilizes the oscillating carrier wave to control electronic properties with intense laser pulses. Without direct light–spin interactions, however, magnetic properties can only be indirectly affected by the light electric field, mostly at later times. A grand challenge is how to establish a universal principle for quantum control of charge and spin fluctuations, which can allow for faster-than-THz clock rates. Using quantum kinetic equations for the density matrix describing non–equilibrium states of Hubbard quasiparticles, here we show that time–periodic modulation of electronic hopping during few cycles of carrier–wave oscillations can dynamically steer an antiferromagnetic insulating state into a metalic state with transient magnetization. While nonlinearities associated with quasi-stationary Floquet states have been achieved before, magneto–electronics based on quasiparticle acceleration by time–periodic multi–cycle fields and quantum femtosecond/attosecond magnetism via strongly–coupled charge–spin quantum excitations represents an alternative way of controlling magnetic moments in sync with quantum transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multiscale modeling of solute diffusion in triblock copolymer membranes

We develop a multiscale simulation model for diffusion of solutes through porous triblock copolymer membranes. The approach combines two techniques: self-consistent field theory (SCFT) to predict the structure of the self-assembled, solvated membrane and on-lattice kinetic Monte Carlo (kMC) simulations to model diffusion of solutes. Solvation is simulated in SCFT by constraining the glassy membrane matrix while relaxing the brush-like membrane pore coating against the solvent. The kMC simulations capture the resulting solute spatial distribution and concentration-dependent local diffusivity in the polymer-coated pores; we parameterize the latter using particle-based simulations. We apply our approach to simulate solute diffusion through nonequilibrium morphologies of a model triblock copolymer, and we correlate diffusivity with structural descriptors of the morphologies. We also compare the model’s predictions to alternative approaches based on simple lattice random walks and find our multiscale model to be more robust and systematic to parameterize. Furthermore, our multiscale modeling approach is general and can be readily extended in the future to other chemistries, morphologies, and models for the local solute diffusivity and interactions with the membrane.

36 MATERIALS SCIENCE↗

Detecting Fractional Chern Insulators in Optical Lattices Through Quantized Displacement

The realization of interacting topological states of matter such as fractional Chern insulators (FCIs) in cold atom systems has recently come within experimental reach due to the engineering of optical lattices with synthetic gauge fields providing the required topological band structures. However, detecting their occurrence might prove difficult since transport measurements akin to those in solid state systems are challenging to perform in cold atom setups and alternatives have to be found. Here, we show that for a ν = 1/2 FCI state realized in the lowest band of a Harper-Hofstadter model of interacting bosons confined by a harmonic trapping potential, the fractionally quantized Hall conductivity σ xy can be accurately determined by the displacement of the atomic cloud under the action of a constant force which provides a suitable experimentally measurable signal for detecting the topological nature of the state. Using matrix-product state algorithms, we show that, in both cylinder and square geometries, the movement of the particle cloud in time under the application of a constant force field on top of the confining potential is proportional to σ xy for an extended range of field strengths.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗