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At least 379 records · Page 21

Metamorphic core complexes: Expression of crustal extension by ductile-brittle shearing of the geologic column

Metamorphic core complexes and detachment fault terranes in the American Southwest are products of stretching of continental crust in the Tertiary. The physical and geometric properties of the structures, fault rocks, and contact relationships that developed as a consequence of the extension are especially well displayed in southeastern Arizona. The structures and fault rocks, as a system, reflect a ductile-through-brittle continuum of deformation, with individual structures and faults rocks showing remarkably coordinated strain and displacement patterns. Careful mapping and analysis of the structural system has led to the realization that strain and displacement were partitioned across a host of structures, through a spectrum of scales, in rocks of progressively changing rheology. By integrating observations made in different parts of the extensional system, especially at different inferred depth levels, it has been possible to construct a descriptive/kinematic model of the progressive deformation that achieved continental crustal extension in general, and the development of metamorphic core complexes in particular.

Davis, G. H.↗

An FFT-based micromechanical model for gradient enhanced brittle fracture

Damage models incorporated within FFT-based micromechanical methods have received much attention recently because of the need to better understand and predict brittle and ductile fracture. An important aspect of a damage model is non-local regularization, which removes the mesh dependence of the predictions that otherwise become physically unacceptable upon grid refinement. In this work, the Helmholtz-type equation for non-local gradient regularization of a damage model on a distorted grid is solved using an FFT-based approach. Further, the resulting system of equations is solved using the Jacobi iterative method. The model is applied to simulate brittle fracture of an intermetallic. The influence of the time and space discretization, the length-scale parameter, and intermetallic crystallographic orientation on crack evolution is studied.

36 MATERIALS SCIENCE↗

A materials data framework and dataset for elastomeric foam impact mitigating materials

The availability of materials data for impact-mitigating materials has lagged behind applications-based data. For example, data describing on-field helmeted impacts are available, whereas material behaviors for the constituent impact-mitigating materials used in helmet designs lack open datasets. Here, we describe a new FAIR (findable, accessible, interoperable, reusable) data framework with structural and mechanical response data for one example elastic impact protection foam. The continuum-scale behavior of foams emerges from the interplay of polymer properties, internal gas, and geometric structure. This behavior is rate and temperature sensitive, therefore, describing structure-property characteristics requires data collected across several types of instruments. Data included are from structure imaging via micro-computed tomography, finite deformation mechanical measurements from universal test systems with full-field displacement and strain, and visco-thermo-elastic properties from dynamic mechanical analysis. These data facilitate modeling and design efforts in foam mechanics, e.g., homogenization, direct numerical simulation, or phenomenological fitting. The data framework is implemented using data services and software from the Materials Data Facility of the Center for Hierarchical Materials Design.

36 MATERIALS SCIENCE↗

Optimal 1D Ly α forest power spectrum estimation – I. DESI-lite spectra

ABSTRACT The 1D Ly α forest flux power spectrum P1D is sensitive to scales smaller than a typical galaxy survey, and hence ties to the intergalactic medium’s thermal state, suppression from neutrino masses, and new dark matter models. It has emerged as a competitive framework to study new physics, but also has come with various challenges and systematic errors in analysis. In this work, we revisit the optimal quadratic estimator for P1D, which is robust against the relevant problems such as pixel masking, time evolution within spectrum, and quasar continuum errors. We further improve the estimator by introducing a fiducial power spectrum, which enables us to extract more information by alleviating the discreteness of band powers. We meticulously apply our method to synthetic Dark Energy Spectroscopic Instrument (DESI) spectra and demonstrate how the estimator overcomes each challenge. We further apply an optimization scheme that approximates the Fisher matrix to three elements per row and reduces computation time by 60 per cent. We show that we can achieve per cent precision in P1D with 5-yr DESI data in the absence of systematics and provide forecasts for different spectral qualities.

79 ASTRONOMY AND ASTROPHYSICS↗

A magnetic loop model for structure and activity in the Galactic center

A simple model for the production and propagation of magnetized loops in the Galactic center is developed. It is found that a magnetized model can reproduce the filamentary, asymmetric structures on all scales from 100 pc to subparsec scales in the Galactic center. The radio and molecular gas morphology on all scales inside the Galactic center lobe may be explained in terms of the expansion of strongly magnetized loops and their interaction with the 2-5 pc torus and 30-50 pc portion of the center lobe. The magnetic loops have a toroidal field which explains the braided appearance of the radio continuum emission on the 2 pc scale. The barlike feature on the 2 pc radio continuum maps can be viewed as a piece of a magnetic loop with field strength about 0.01 G which is colliding and reconnecting with the ionized inner edge of the 2 pc molecular torus. The loop-torus interaction feeds energetic particles and shear Alfven waves into the torus, and deposits mass and energy.

Heyvaerts, Jean↗

Fast Particle Methods for Multiscale Phenomena Simulations

We are developing particle methods oriented at improving computational modeling capabilities of multiscale physical phenomena in : (i) high Reynolds number unsteady vortical flows, (ii) particle laden and interfacial flows, (iii)molecular dynamics studies of nanoscale droplets and studies of the structure, functions, and evolution of the earliest living cell. The unifying computational approach involves particle methods implemented in parallel computer architectures. The inherent adaptivity, robustness and efficiency of particle methods makes them a multidisciplinary computational tool capable of bridging the gap of micro-scale and continuum flow simulations. Using efficient tree data structures, multipole expansion algorithms, and improved particle-grid interpolation, particle methods allow for simulations using millions of computational elements, making possible the resolution of a wide range of length and time scales of these important physical phenomena.The current challenges in these simulations are in : [i] the proper formulation of particle methods in the molecular and continuous level for the discretization of the governing equations [ii] the resolution of the wide range of time and length scales governing the phenomena under investigation. [iii] the minimization of numerical artifacts that may interfere with the physics of the systems under consideration. [iv] the parallelization of processes such as tree traversal and grid-particle interpolations We are conducting simulations using vortex methods, molecular dynamics and smooth particle hydrodynamics, exploiting their unifying concepts such as : the solution of the N-body problem in parallel computers, highly accurate particle-particle and grid-particle interpolations, parallel FFT's and the formulation of processes such as diffusion in the context of particle methods. This approach enables us to transcend among seemingly unrelated areas of research.

Koumoutsakos, P.↗

Scattering in the atmosphere of Venus. I - Line profiles and curves of growth for isotropic scattering

Line profiles and curves of growth were computed for both reflected and transmitted radiation for typical lines in CO2 bands (in the photographic infrared) which occur in the spectrum of Venus. In the model, the pressure variation with altitude was considered, and the base of the cloud deck was set at the 2 bar level. The temperature was held constant at 250 K, and a Voigt profile was used for the line shape. It was also assumed that the scale height of the cloud particles was equal to the scale height of the gas. The calculations were made for four values of the scattering optical thickness (0.1, 1.0, and 100) using a continuum single-scattering albedo of 0.9975 (which gives a Bond albedo of 0.896 for a scattering optical thickness of 100, the value observed for Venus at these wavelengths). Curves of growth are also presented for reflected radiation which has been averaged over the visible disk for three values of the Venus phase angle (0, 86, and 166 deg).

Young, L. D. G.↗

Improving scalability of electronic structure code for molecular simulations in the presence of environment

A scalable density functional electronic code with Gaussian basis set, called UTEP-NRLMOL, is developed to perform simulations of molecular systems in the presence of the environment with particular attention to the memory requirements. In the electronic structure calculations, the memory and computation time are proportional to the number of atoms. Memory requirements for density functional calculations scale as N*N, where N is the number of atoms. While the recent advances in HPC offer platforms with large numbers of cores, the limited amount of memory available on a given node and poor scalability of the electronic structure codes hinder their efficient usage of these platforms. We have introduced new scaling and parallelization paradigms using MPI-3 shared-memory functionality combined with usage of sparse algebra and storage of matrices in sparse format. This extends the range of applicability of the UTEP-NRLMOL code to large systems over 10,000 atoms, or using up to 67,000 basis functions, and making use of HPC architectures using over 6,000 processors utilizing all available cores. We have also interfaced code with effective fragment potential and polarizable continuum model libraries. The code was used in simulations of several applications which are published in reputed scientific journals.

74 ATOMIC AND MOLECULAR PHYSICS↗

Transforming Energy through Computational Science: Computing for Clean Energy

This fact sheet discusses the opportunity space for NREL's computational science capabilities to address national clean energy objectives. Achieving a carbon-free power sector by 2035 as a step towards a decarbonized U.S. energy economy in 2050 will require major advances in power generation, autonomous energy systems, transportation, and buildings/communities. Development of integrated modeling approaches for complex energy systems will be essential for deployment. Success requires developments in optimization and control theory, complemented by machine learning (ML) and artificial intelligence (AI), all of which in turn need targeted investments in breadth and scale of computing. This document defines an opportunity space where: embracing computing can link established research and development (R&D) to a decarbonization agenda; pursuing emerging approaches can accelerate the pace of technology advancement across the portfolio; and leading by example could reduce the carbon footprint of computing worldwide.

advanced computing↗

A sensitivity analysis of twinning crystal plasticity finite element model using single crystal and poly crystal Zircaloy

The popularity of crystal plasticity finite element method (CPFEM) models is increasing due to their ability to predict the mechanical response of crystalline materials such as metals and metal alloys more accurately than traditional continuum mechanics models. This is since the crystal plasticity models consider the effect of atomic structure, microstructural morphology, and properties of individual grains. These CPFEM models use a large number of material parameters in order to capture the mesoscale physics which comes with the downside of the tedious calibration process. In this paper, a CPFEM code was developed to include the twinning induced grain reorientation and subsequent crystallographic slip for HPC material. The developed code is incorporated in a large-scale, parallelized nonlinear solver WARP3D. Further, a sensitivity analysis with respect to 22 material parameters was then conducted using single crystal and polycrystal representative volume element (RVE) of Zircaloy material. Loading was applied along five different crystallographic orientations for single crystal RVE and along three directions namely, rolling (RD), transverse (TD), and normal (ND) direction for polycrystal RVE. Results obtained from the sensitivity analysis were used for the calibration of material parameters for Zircaloy. Finally, developed code along with calibrated material parameters was used to investigate the effect of the hydride phase formation in Zircaloy which is a typical case observed for nuclear applications. It was found that the volume fraction of the hydride phase has a significant impact on the mechanical properties of Zircaloy.

36 MATERIALS SCIENCE↗

Electric-field-tunable electronic nematic order in twisted double-bilayer graphene

Graphene-based moiré systems have attracted considerable interest in recent years as they display a remarkable variety of correlated phenomena. Besides insulating and superconducting phases in the vicinity of integer fillings of the moiré unit cell, there is growing evidence for electronic nematic order both in twisted bilayer graphene and twisted double-bilayer graphene (tDBG), as signaled by the spontaneous breaking of the threefold rotational symmetry of the moiré superlattices. Here, we combine symmetry-based analysis with a microscopic continuum model to investigate the structure of the nematic phase of tDBG and its experimental manifestations. First, we perform a detailed comparison between the theoretically calculated local density of states and recent scanning tunneling microscopy data (arXiv:2009.11645) to resolve the internal structure of the nematic order parameter in terms of the layer, sublattice, spin, and valley degrees of freedom. We find strong evidence that the dominant contribution to the nematic order parameter comes from states at the moiré scale rather than at the microscopic scale of the individual graphene layers, which demonstrates the key role played by the moiré degrees of freedom and confirms the correlated nature of the nematic phase in tDBG. Secondly, our analysis reveals an unprecedented tunability of the orientation of the nematic director in tDBG by an externally applied electric field, allowing the director to rotate away from high-symmetry crystalline directions. Here, we compute the expected fingerprints of this rotation in both STM and transport experiments, providing feasible ways to probe it. Rooted in the strong sensitivity of the flat bands of tDBG to the displacement field, this effect opens an interesting route to the electrostatic control of electronic nematicity in moiré systems.

36 MATERIALS SCIENCE↗

RGS Spectroscopy of the Cygnus Loop XA Knot

The observations were performed at the end of April 2002, and the data were received in July 2002. Unfortunately, the observations were badly compromised by high levels of background radiation; one the three observations lost entirely. Two replacement observations were scheduled for November 2002, and were only made available in January of 2003. Consequently, we have had little time to grapple with the unusual data analysis challenges. The search for a postdoctoral fellow has been successfully concluded, and Manami Sasaki began working for us in January 2003. She will be supported in part by these funds, and will be working to help understand these data. Examination of the RGS 'Orders' images indicate the presence of broad emission lines (as expected for the diffuse XA knot). However, examination of the 'Spatial' dispersion/cross-dispersion images indicate that the emission is also broad in the cross-dispersion direction. (As a crosscheck, some of the 'Lockman Hole' datasets were also examined as representative 'sky background' datasets; in these, both types of images are relatively flat (outside the calibration source regions). The quicklook plots of the spectra show the expected O VII and O VIII lines, in addition to a complex around 35 Angstroms; the approx. 35 Angstrom line is likely the C V He-beta line at 34.97 Angstrom, but identifying the additional line(s) will require a more careful reduction of the data. Consequently, there is valuable information to be extracted from these data, but it is complicated by diffuse nature of the emission. Because the angular scale is large, we will have to make use of sky background datasets in order to do the background fitting. A color composite image of OM data in the three UV bands was presented at the 'How does the Galaxy Work?' meeting, and compared to optical and X-ray imaging data. Quantitative analysis will require obtaining the effective bandpasses of the UV filters so that the predominant line and continuum contributions can be identified using plasma shock emission models. In view of the facts that the data were only obtained relatively recently, and the complexity of the data analysis, we request a one year no-cost extension on the grant.

Gaetz, Terrance J.↗

TPSAS-NF1676L-13792-DND

Extreme structural requirements of future aerospace vehicles motivate the development of new, ultra-durable materials and game-changing methodologies for material certification and sustainment. Computational simulations spanning many orders of magnitude in length and time scales—from the nanoscale of underlying damage processes to the larger scales of continuum cracks—are being developed to support these requirements. Results of these simulations are used to deduce key aspects of material response to loads and environments, including: - The microstructural mechanics that govern metal fatigue crack initiation and growth - The variety and complexity of the dislocation-precipitate interac- tions that underpin plastic behavior and damage evolution - The energetic principles that govern the interaction of water with crack surfaces within a structural component - The mechanics of grain boundary separation Modeling the physics behind these metal fatigue behaviors is extremely complex, and requires intensive, high-fidelity simulations. The knowledge gained through these simulations, however, is forming the keystone for advanced material design and will enable development of more capable, reliable structures for aerospace vehicles.

Jacob Hochhalter↗

Hydraulic constraints to stomatal conductance in flooded trees

Stomatal closure is a pervasive response among trees exposed to flooded soil. We tested whether this response is caused by reduced hydraulic conductance in the soil-to-leaf hydraulic continuum (k total ), and particularly by reduced root hydraulic conductance (k root ), which has been widely hypothesized. We tracked stomatal conductance at the leaf level (g s ) and canopy scale (G s ) along with physiological conditions in two temperate tree species, Magnolia grandiflora and Quercus virginiana, that were subjected to flood and control conditions in a greenhouse experiment. Flooding reduced g s , G s , k root and k total . Path analysis showed strong support for direct effects of k total on g s and for flood duration on k total , but not k root on k total . A process-based model that accounted for the k total reduction predicted the timeseries of G s in flood and control treatment trees reasonably well (predicted versus observed G s R 2 = 0.80 and 0.51 for M. grandiflora and Q. virginiana, respectively). However, accounting only for k root reduction in flooded trees was insufficient for predicting observed G s reduction. Together, these results suggest that hydraulic constraints were not limited to roots and highlight the need to account for flooding effects on k total when projecting forest ecosystem function using process-based models.

Plant stress↗

Photophoretic Propulsion Enabling Mesosphere Exploration NIAC Phase I Final Report

This Phase I report presents a comprehensive study on photophoretic flyers—innovative, ultralight, solar-powered vehicles that harness photophoretic forces generated via Knudsen pumping to achieve sustained flight in the mesosphere (50–80 km altitude). By integrating advanced materials such as nanocardboard— characterized by its extremely low areal density (~1 g/m²) and high bending stiffness—with ultrathin light-absorbing coatings, the project converts incident solar radiation directly into a directed thrust. Extensive experimental investigations, coupled with high-fidelity computational fluid dynamics (CFD) simulations using ANSYS Fluent, validate the concept across various three-dimensional geometries, including spherical, conical, and rocket-shaped configurations. These simulations bridge the gap between free-molecular and continuum flow regimes, demonstrating that optimized designs can generate lift forces sufficient to support kilogram-scale payloads even in low-pressure environments. At the heart of this innovation is the use of Knudsen pumping, where temperature gradients across porous surfaces induce directional gas flow, creating a modest overpressure that provides lift. The report introduces an analytical framework that interpolates between the well-known low-Reynolds number drag regime and the high-Reynolds number momentum theory. This model accurately predicts lift based on design parameters such as microchannel dimensions, porous wall geometry, areal density, and nozzle exit area. For instance, simulations indicate that 10-meter-scale structures with carefully engineered porous walls can achieve the necessary pressure differential to support scientifically significant payloads (~1 kg). The study also explores a hybrid propulsion approach that combines solar buoyancy with photophoretic lift. Initially, solar heating creates a buoyant force that elevates the flyer to mesospheric altitudes. Once in the optimal pressure range, the photophoretic mechanism—powered by Knudsen pumping—takes over as the primary source of lift, ensuring stable, long-duration flight. This dual-mode operation not only facilitates the deployment of photophoretic flyers but also broadens the potential applications for mesospheric exploration. In addition to propulsion, the report investigates the integration of photophoretic thrusters for trajectory control of existing research balloons in the upper stratosphere. By dynamically adjusting the nozzle orientation and controlling the flow-through velocity, these thrusters provide precise maneuverability, enabling the flyers to counteract atmospheric disturbances and adjust their flight paths in real time. For example, a photophoretic thruster approximately 7.5 by 7.5 meters in size could be unfolded below a payload gondola of a 60 million-cubic-foot zero-pressure balloon. Such a thruster can provide horizontal speed control of approximately 1 m/s using only sunlight and no moving parts (except those needed to track the Sun and control the jet direction). Importantly, photophoretic thrusters operate more efficiently at higher altitudes, which is complementary to known trajectory control techniques, such as propellers and tethered wings, which are more effective at lower altitudes. Finally, the report identifies three scientific research thrusts where mesospheric aircraft technology can have a profound impact: atmospheric tides, characterization of gravity waves, and investigation of mesospheric instabilities. Overall, the findings of this Phase I project represent a significant advancement in photophoretic propulsion technology. By demonstrating that large-scale, ultralight structures can be powered solely by solar radiation—via carefully engineered Knudsen pumping—this work lays a robust foundation for scalable, near-space flight architectures. Future refinements in material fabrication, structural optimization, and integrated trajectory control are expected to further enhance performance, paving the way for operational demonstrations that could revolutionize atmospheric science, remote sensing, and communication networks.

Knudsen Pump↗

ALMA Observations of Molecular Complexity in the Large Magellanic Cloud: The N105 Star-Forming Region

The Large Magellanic Cloud (LMC) is the nearest laboratory for detailed studies on the formation and survival of complex organic molecules (COMs), including biologically important ones, in lowmetallicity environments—typical for earlier cosmological epochs. We report the results of 1.2 mm continuum and molecular line observations of three fields in the star-forming region N105 with the Atacama Large Millimeter/submillimeter Array (ALMA). N105 lies at the western edge of the LMC bar with on-going star formation traced by H2O, OH, and CH3OH masers, ultracompact Hii regions, and young stellar objects. Based on the spectral line modeling, we estimated rotational temperatures, column densities, and fractional molecular abundances for twelve 1.2 mm continuum sources. We identified sources with a range of chemical make-ups, including two bona fide hot cores and four hot core candidates. The CH3OH emission is widespread and associated with all the continuum sources. COMs CH3CN and CH3OCH3 are detected toward two hot cores in N105 together with smaller molecules typically found in Galactic hot cores (e.g., SO2, SO, and HNCO) with the molecular abundances roughly scaling with metallicity. We report a tentative detection of the astrobiologically relevant formamide molecule (NH2CHO) toward one of the hot cores; if confirmed, this would be the first detection of NH2CHO in an extragalactic sub-solar metallicity environment. We suggest that metallicity inhomogeneities resulting from the tidal interactions between the LMC and the Small Magellanic Cloud (SMC) might have led to the observed large variations in COM abundances in LMC hot cores.

Marta Sewilo↗

Gas-Liquid Flow Modeling for Renewable Fuels Production

Aerobic/anaerobic and gas fermentation pathways have emerged as promising new technologies for the generation of renewable fuels/chemicals from biomass derived sugars, and mixtures of greenhouse/energy rich gas streams (CO2/CH4/H2/CO) via microbial action. Example pathways include sugars-to-ethanol conversion, biomethanation (CO2/H2 to CH4), biogas upgrading, CO fermentation and wet-waste conversion. Gas and liquid phase transport, mass-transfer, and mixing physics at large length scales can significantly affect microbial conversion rates, particularly when the microbial reaction requires a narrow set of conditions. These phenomena are difficult to study in small-scale bench-top reactors that are typically well-mixed. Predictive computational fluid dynamics (CFD) based simulations can therefore aid in the scale-up, design and optimization of these reactors. This work presents multiphase Euler-Euler CFD simulations of at-scale (~500 m3) bioreactors. Our mathematical model treats the gas and liquid as interpenetrating phases. This approach reduces the computational complexity of tracking individual gas bubbles that are several orders of magnitude smaller than reactor dimensions. We solve the Reynolds averaged Navier-Stokes (RANS) multiphase equations that account for phase and chemical species transport, interphase mass and momentum transfer and uses a phenomenological model for gas uptake by microbes. We use a customized solver derived from open-source CFD toolbox, OpenFOAM [1], to perform these simulations, which has been validated against small-scale reactors in our previous work [2]. There is currently a knowledge-gap regarding bubble-size distributions when using gas mixtures with vastly different properties, which can have a significant impact overall mass-transfer. For example, hydrogen bubbles are more buoyant compared to other relatively heavier gases (CO2/CH4/CO), resulting in a large distribution of residence times and bubble sizes. This work therefore develops a deeper understanding of bubble dynamics and interphase mass transfer in such heterogenous gas mixtures through well-resolved computational models. We use a population balance model (PBM) for bubble-size-distribution modeling that is validated against small-scale experiments in our solver with an uncertainty quantification study for bubble coalescence and break-up model parameters. Results pertaining to multiple simulations of gas-fermentation reactors are presented where gas mixtures with varying compositions of CO2/CH4/CO/H2 are imposed at the sparger boundaries. The spatio-temporal variations in bubble-size distribution and mass transfer coefficient are analyzed for varying superficial velocities and gas-compositions for varying sizes of bubble-column and airlift reactors. This work will also examine the performance of different reactor designs, viz. bubble column reactor, airlift reactor with an internal draft tube, and a stirred-tank reactor with Rushton impellers. Reactor mass-transfer coefficient, gas hold-up, and dissolved gas distribution are critically analyzed among reactors, and sensitivity studies pertaining to gas flow rates and reactor geometry will be presented. [1] Weller, H., Tabor, G., Jasak, H. and Fureby, C., A tensorial approach to computational continuum mechanics using object-oriented techniques, Computers in physics, 12, 6, 620--631, 1998. [2] Rahimi, M., Sitaraman, H., Humbird, D. and Stickel, J., Computational fluid dynamics study of full-scale aerobic bioreactors: Evaluation of gas-liquid mass transfer, oxygen uptake, and dynamic oxygen distribution, Chemical Engineering Research and Design, 139: 283-295.

BIOMASS FUELS↗

Diffuse gamma radiation

An examination of the intensity, energy spectrum, and spatial distribution of the diffuse gamma-radiation observed by SAS-2 satellite away from the galactic plane in the energy range above 35 MeV has shown that it consists of two components. One component is generally correlated with galactic latitudes, the atomic hydrogen column density was deduced from 21 cm measurements, and the continuum radio emission, believed to be synchrotron emission. It has an energy spectrum similar to that in the plane and joins smoothly to the intense radiation from the plane. It is therefore presumed to be of galactic origin. The other component is apparently isotropic, at least on a coarse scale, and has a steep energy spectrum. No evidence is found for a cosmic ray halo surrounding the galaxy in the shape of a sphere or oblate spheroid with galactic dimensions. Constraints for a halo model with significantly larger dimensions are set on the basis of an upper limit to the gamma-ray anisotropy.

Fichtel, C. E.↗