Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “accelerated discovery”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 667 records · Page 37

Validation and parameterization of a novel physics-constrained neural dynamics model applied to turbulent fluid flow

We report, in fluid physics, data-driven models to enhance or accelerate time to solution are becoming increasingly popular for many application domains, such as alternatives to turbulence closures, system surrogates, or for new physics discovery. In the context of reduced order models of high-dimensional time-dependent fluid systems, machine learning methods grant the benefit of automated learning from data, but the burden of a model lies on its reduced-order representation of both the fluid state and physical dynamics. In this work, we build a physics-constrained, data-driven reduced order model for Navier–Stokes equations to approximate spatiotemporal fluid dynamics in the canonical case of isotropic turbulence in a triply periodic box. The model design choices mimic numerical and physical constraints by, for example, implicitly enforcing the incompressibility constraint and utilizing continuous neural ordinary differential equations for tracking the evolution of the governing differential equation. We demonstrate this technique on a three-dimensional, moderate Reynolds number turbulent fluid flow. In assessing the statistical quality and characteristics of the machine-learned model through rigorous diagnostic tests, we find that our model is capable of reconstructing the dynamics of the flow over large integral timescales, favoring accuracy at the larger length scales. More significantly, comprehensive diagnostics suggest that physically interpretable model parameters, corresponding to the representations of the fluid state and dynamics, have attributable and quantifiable impact on the quality of the model predictions and computational complexity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multiphysics Simulation of the Thermal Response of a Nanofibrous Target in a High-Intensity Beam

Nanofibrous structures are of high interest to the fields of engineering and materials science, and investigation of their properties as well as discovery of novel applications for them both constitute lively areas of research. A very promising application of nanofiber mats lies in the field of accelerator technology: beam targets made from nanofiber mats offer a solution to the problem of advancing the "intensity frontier"–-the limit on the beam intensities that can be realized in fixed target experiments and neutrino production facilities. However, testing has shown that the survivability of these nanofiber targets depends strongly on their manufacturing parameters, such as the packing density of fibers. In this work, we will use multiphysics simulations to perform a thermal study on how nanofiber targets react to high intensity beams, so that the dependency of the targets’ lifetime on their construction parameters can be better understood.

43 PARTICLE ACCELERATORS↗

Advancing Open Source Science Initiatives Through Public-Private Partnerships

Collaboration is fundamental to advancing open science within the science community. With the recent developments in technology and research, the establishment of formal partnerships between the private sector and government agencies are needed to bridge the knowledge gaps and expedite the time to actionable science. NASA’s Interagency Implementation and Advanced Concepts Team (IMPACT) seeks to address this challenge by establishing non-reimbursable Space Act Agreements with industry leaders in cloud computing, artificial intelligence (AI) and machine learning. The purpose of these agreements is to advance open source science initiatives in the areas of data discovery, access and use of high value NASA science data sets on the cloud. As well as, jointly work on common research problems to accelerate the development and adoption of new AI technologies. Current success stories include co-locating NASA datasets from multiple science disciplines on one platform using Amazon Web Services Open Data Registry, developing AI Foundation Models for Science with IBM and co-hosting training workshops and tutorials for the science community aimed at providing hands-on experience with using NASA data and AI models on the cloud. In summary, we will present an overview of our partnerships supporting open source science initiatives, describe current activities and lessons learned that may be useful to others considering similar partnerships with the private sector.

Elizabeth Fancher↗

Fermi National Accelerator Laboratory

Fermilab is America’s premier laboratory for particle physics and accelerator research, funded by the U.S. Department of Energy. Thousands of scientists around the world collaborate with Fermilab on research at the frontiers of discovery.

Source record↗

Artificial Intelligence for Autonomous Molecular Design: A Perspective

Domain-aware artificial intelligence has been increasingly adopted in recent years to expedite molecular design in various applications, including drug design and discovery. Recent advances in areas such as physics-informed machine learning and reasoning, software engineering, high-end hardware development, and computing infrastructures are providing opportunities to build scalable and explainable AI molecular discovery systems. This could improve a design hypothesis through feedback analysis, data integration that can provide a basis for the introduction of end-to-end automation for compound discovery and optimization, and enable more intelligent searches of chemical space. Several state-of-the-art ML architectures are predominantly and independently used for predicting the properties of small molecules, their high throughput synthesis, and screening, iteratively identifying and optimizing lead therapeutic candidates. However, such deep learning and ML approaches also raise considerable conceptual, technical, scalability, and end-to-end error quantification challenges, as well as skepticism about the current AI hype to build automated tools. To this end, synergistically and intelligently using these individual components along with robust quantum physics-based molecular representation and data generation tools in a closed-loop holds enormous promise for accelerated therapeutic design to critically analyze the opportunities and challenges for their more widespread application. This article aims to identify the most recent technology and breakthrough achieved by each of the components and discusses how such autonomous AI and ML workflows can be integrated to radically accelerate the protein target or disease model-based probe design that can be iteratively validated experimentally. Taken together, this could significantly reduce the timeline for end-to-end therapeutic discovery and optimization upon the arrival of any novel zoonotic transmission event. Our article serves as a guide for medicinal, computational chemistry and biology, analytical chemistry, and the ML community to practice autonomous molecular design in precision medicine and drug discovery.

59 BASIC BIOLOGICAL SCIENCES↗

Collaborative Research: Vlasov–Maxwell Simulations to resolve electron heating and dissipation, in quasiperpendicular shocks (Final Technical Report)

The project is to study electron heating at quasi-perpendicular shocks. We have analyzed measurements from the Magnetosphere Multiscale (MMS) spacecraft and particle-in-cell simulations to address the question. One key discovery is that waves and are excited in the shock transition region, which further develop into complicated structures and thin current layers, which contribute to accelerate and heat electrons. We further investigated the excitation and evolution of these waves and structures, and their association with ion and electron dynamics. In addition, the analysis technique of Vlasov equation terms is further applied to study electron dynamics at the dayside magnetopause, to understand the effect of density, velocity and temperature variations on electron distributions and kinetics.

58 GEOSCIENCES↗

The search for evidence of particle acceleration at SN 1987A in MeV to PeV gamma rays

The prospects for obtaining evidence of the particle acceleration by SN 1987A pulsar wind are discussed. It is noted that, of the seven experiments that searched for high-energy signals since the discovery of SN 1987A, operating in both the TeV region (air Cerenkov arrays) and the 100-TeV region (air shower arrays), not one has reported a continuous signal from the supernova. The only signal reported so far that could be interpreted as a signal from the supernova remnant is from an air shower experiment YANZOS (Bond, 1988), in which a transient flux of photons above 3 TeV was observed. It is pointed out however, that, if a TeV signal is seen, the accompanying gamma-ray flux around 100 MeV should be well above threshold for detection by the EGRET detector on Gamma-Ray Observatory.

Harding, Alice K.↗

Zero CTE Glass in the Hubble Space Telescope

Orbiting high above the turbulence of the Earth's atmosphere, the Hubble Space Telescope (HST) has provided breathtaking views of astronomical objects never before seen in such detail. The steady diffraction-limited images allow this medium-size telescope to reach faint galaxies fainter than 30th stellar magnitude. Some of these galaxies are seen as early as 2 billion years after the Big Bang in a 13.7 billion year old universe. Up until recently, astronomers assumed that all of the laws of physics and astronomy applied back then as they do today. Now, using the discovery that certain supernovae are "standard candles," astronomers have found that the universe is expanding faster today than it was back then: the universe is accelerating in its expansion. The Hubble Space Telescope is a two-mirror Ritchey-Chretien telescope of 2.4m aperture in low earth orbit. The mirrors are made of Ultra Low Expansion (ULE) glass by Corning Glass Works. This material allows rapid figuring and outstanding performance in space astronomy applications. The paper describes how the primary mirror was mis-figured in manufacturing and later corrected in orbit. Outstanding astronomical images taken over the last 17 years show how the application of this new technology has advanced our knowledge of the universe. Not only has the acceleration of the expansion been discovered, the excellent imaging capability of HST has allowed gravitational lensing to become a tool to study the distribution of dark matter and dark energy in distant clusters of galaxies. The HST has touched practically every field of astronomy enabling astronomers to solve many long-standing puzzles. It will be a long time until the end of the universe when the density is near zero and all of the stars have long since evaporated. It is remarkable that humankind has found the technology and developed the ability to interpret the measurements in order to understand this dramatic age we live in.

Wood, H. John↗

The Nature of the Torus in the Heavily Obscured AGN Markarian 3: an X-Ray Study

In this paper, we report the results of an X-ray monitoring campaign on the heavily obscured Seyfert galaxy, Markarian 3, carried out between the fall of 2014 and the spring of 2015 with NuSTAR, Suzaku and XMMNewton. The hard X-ray spectrum of Markarian 3 is variable on all the time-scales probed by our campaign, down to a few days. The observed continuum variability is due to an intrinsically variable primary continuum seen in transmission through a large, but still Compton-thin column density (N(sub H) approx. 0.8-1.1 x 10(exp 24)/sq cm). If arranged in a spherical-toroidal geometry, the Compton scattering matter has an opening angle approx. 66deg, and is seen at a grazing angle through its upper rim (inclination angle approx. 70deg). We report a possible occultation event during the 2014 campaign. If the torus is constituted by a system of clouds sharing the same column density, this event allows us to constrain their number (17 +/- 5) and individual column density, [approx. (4.9 +/- 1.5) x 10(exp 22)/ sq cm]. The comparison of IR and X-ray spectroscopic results with state-of-the art torus models suggests that at least two-thirds of the X-ray obscuring gas volume might be located within the dust sublimation radius. We report also the discovery of an ionized absorber, characterized by variable resonant absorption lines due to He- and H-like iron. This discovery lends support to the idea that moderate column density absorbers could be due to clouds evaporated at the outer surface of the torus, possibly accelerated by the radiation pressure due to the central AGN emission leaking through the patchy absorber.

X-rays: individual: Markarian 3↗

Preparing an Incompressible-Flow Fluid Dynamics Code for Exascale-Class Wind Energy Simulations: Preprint

The US Department of Energy has identified Exascale-Class wind farm simulation tools as critical to wind energy scientific discovery. A primary objective of the Exawind project is to build high-performance, predictive Computational Fluid Dynamics tools that satisfy these modeling needs. GPU accelerators will serve as the computational thoroughbreds of next generation, Exascale-Class, platforms. Here, we report on our efforts for preparing the Exawind unstructured mesh solver, Nalu-Wind, for Exascale-Class machines. For computing at this scale, a simple port of the incompressible-flow algorithms to GPUs is not sufficient. One needs novel algorithms that are application aware, memory efficient, and optimized for latest generation GPU devices to get high-performance. The result of our efforts are unstructured mesh simulations of wind turbines that use 1/6 the compute resources of Summit supercomputer at Oak Ridge National Lab. In particular, we demonstrate a first-of-its-kind, simulation using Algebraic Multigrid solvers on over 4000 GPUs.

algebraic multigrid↗

Accelerating Solvent Selection for Type II Porous Liquids

Type II porous liquids, comprising intrinsically porous molecules dissolved in a liquid solvent, potentially combine the adsorption properties of porous adsorbents with the handling advantages of liquids. Previously, discovery of appropriate solvents to make porous liquids had been limited to direct experimental tests. We demonstrate an efficient screening approach for this task that uses COSMO-RS calculations, predictions of solvent pK a values from a machine-learning model, and several other features and apply this approach to select solvents from a library of more than 11,000 compounds. Additionally, this method is shown to give qualitative agreement with experimental observations for two molecular cages, CC13 and TG-TFB-CHEDA, identifying solvents with higher solubility for these molecules than had previously been known. Ultimately, the algorithm streamlines the downselection of suitable solvents for porous organic cages to enable more rapid discovery of Type II porous liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

FAIR principles for AI models with a practical application for accelerated high energy diffraction microscopy

Abstract A concise and measurable set of FAIR (Findable, Accessible, Interoperable and Reusable) principles for scientific data is transforming the state-of-practice for data management and stewardship, supporting and enabling discovery and innovation. Learning from this initiative, and acknowledging the impact of artificial intelligence (AI) in the practice of science and engineering, we introduce a set of practical, concise, and measurable FAIR principles for AI models. We showcase how to create and share FAIR data and AI models within a unified computational framework combining the following elements: the Advanced Photon Source at Argonne National Laboratory, the Materials Data Facility, the Data and Learning Hub for Science, and funcX, and the Argonne Leadership Computing Facility (ALCF), in particular the ThetaGPU supercomputer and the SambaNova DataScale ® system at the ALCF AI Testbed. We describe how this domain-agnostic computational framework may be harnessed to enable autonomous AI-driven discovery.

47 OTHER INSTRUMENTATION↗

Hybrid epoxy–acrylate resins for wavelength-selective multimaterial 3D printing

Structures in nature have evolved to combine hard and soft materials in precise 3D arrangements, which imbues bulk properties and functionality that remain elusive to mimic synthetically. However, the potential for biomimetic analogs to seamlessly interface hard materials with soft surfaces for applications ranging from robotics and sealants to medical devices (e.g., prosthetics and wearable health monitors) has driven the demand for innovative chemistries and manufacturing approaches. Herein, we unveil a liquid resin for rapid, high resolution digital light processing (DLP) 3D printing of multimaterial objects with an unprecedented combination of strength, elasticity, and resistance to aging. Two enabling discoveries are the use of a covalently bound (hybrid) epoxy-acrylate monomer that precludes plasticization of soft domains and a wavelength-selective photosensitizer that accelerates cationic curing for hard domains. Using dual projection for multicolor DLP 3D printing (UV and violet light), several bioinspired metamaterial structures are fabricated, including one with hard springs embedded in a soft cylinder to adjust compressive behavior and a detailed knee joint featuring “bones” and “ligaments” for smooth motion. Lastly, the application of this system to facilitate selective stretching for electronic devices is demonstrated with a proof-of-concept device.

36 MATERIALS SCIENCE↗

Preparing an Incompressible-Flow Fluid Dynamics Code for Exascale-Class Wind Energy Simulations

The U.S. Department of Energy has identified exascale-class wind farm simulation as critical to wind energy scientific discovery. A primary objective of the ExaWind project is to build high-performance, predictive computational fluid dynamics (CFD) tools that satisfy these modeling needs. GPU accelerators will serve as the computational thoroughbreds of next-generation, exascale-class supercomputers. Here, we report on our efforts in preparing the ExaWind unstructured mesh solver, Nalu-Wind, for exascale-class machines. For computing at this scale, a simple port of the incompressible-flow algorithms to GPUs is insufficient. To achieve high performance, one needs novel algorithms that are application aware, memory efficient, and optimized for the latest-generation GPU devices. The result of our efforts are unstructured-mesh simulations of wind turbines that can effectively leverage thousands of GPUs. In particular, we demonstrate a first-of-its-kind, incompressible-flow simulation using Algebraic Multigrid solvers that strong scales to more than 4000 GPUs on the Summit supercomputer.

algebraic multigrid↗

EXAGRAPH: Graph and combinatorial methods for enabling exascale applications

Combinatorial algorithms in general and graph algorithms in particular play a critical enabling role in numerous scientific applications. However, the irregular memory access nature of these algorithms makes them one of the hardest algorithmic kernels to implement on parallel systems. With tens of billions of hardware threads and deep memory hierarchies, the exascale computing systems in particular pose extreme challenges in scaling graph algorithms. The codesign center on combinatorial algorithms, ExaGraph, was established to design and develop methods and techniques for efficient implementation of key combinatorial (graph) algorithms chosen from a diverse set of exascale applications. Algebraic and combinatorial methods have a complementary role in the advancement of computational science and engineering, including playing an enabling role on each other. In this paper, we survey the algorithmic and software development activities performed under the auspices of ExaGraph from both a combinatorial and an algebraic perspective. In particular, we detail our recent efforts in porting the algorithms to manycore accelerator (GPU) architectures. We also provide a brief survey of the applications that have benefited from the scalable implementations of different combinatorial algorithms to enable scientific discovery at scale. We believe that several applications will benefit from the algorithmic and software tools developed by the ExaGraph team.

97 MATHEMATICS AND COMPUTING↗

A review of solar wind ion and electron plasma distribution functions: Present understanding and Ulysses results

Our present understanding of the distribution functions of the solar wind ion and electron thermal/suprathermal populations will be reviewed covering selected theoretical and observational topics. Roughly half the review will be devoted to recent discoveries (since Solar Wind 7). Among recent results are those of the Ulysses mission. The SWICS experiment observed pick-up protons and alpha particles, and acceleration of these particles at interplanetary shocks. Positive ion phenomena observed by SWOOPS include enhanced proton-alpha particle differential streaming both: (1) at high latitudes; and (2) in the ecliptic beyond 1 AU in the vicinity of shocks. The SWOOPS positive ion observations also demonstrate relative constancy of the entropy per proton at high latitudes beyond about 2.5 AU. Double beaming in both protons and alphas is observed by SWOOPS on either side of the current sheet, but not within; a possible explanation is reconnection at the edge of the current sheet. SWOOPS observed bi-directional streaming of electrons beyond 2 AU not only within Coronal Mass Ejections, but also upstream of corotating interplanetary shocks. Latitudinal and radial gradients of Ulysses electron core and halo temperatures will be discussed, as will work in progress on the three dimensional (in velocity space) properties of ion distributions.

Goldstein, B. E.↗

Testing Cosmic Inflation

The Cosmic Microwave Background (CMB) has provided a wealth of information about the history and physics of the early Universe. Much progress has been made on uncovering the emerging Standard Model of Cosmology by such experiments as COBE and WMAP, and ESA's Planck Surveyor will likely increase our knowledge even more. Despite the success of this model, mysteries remain. Currently understood physics does not offer a compelling explanation for the homogeneity, flatness, and the origin of structure in the Universe. Cosmic Inflation, a brief epoch of exponential expansion, has been posted to explain these observations. If inflation is a reality, it is expected to produce a background spectrum of gravitational waves that will leave a small polarized imprint on the CMB. Discovery of this signal would give the first direct evidence for inflation and provide a window into physics at scales beyond those accessible to terrestrial particle accelerators. I will briefly review aspects of the Standard Model of Cosmology and discuss our current efforts to design and deploy experiments to measure the polarization of the CMB with the precision required to test inflation.

Chuss, David↗

Magnetic Reconnection as the Driver of the Solar Wind

We present EUV solar observations showing evidence for omnipresent jetting activity driven by small-scale magnetic reconnection at the base of the solar corona. We argue that the physical mechanism that heats and drives the solar wind at its source is ubiquitous magnetic reconnection in the form of small-scale jetting activity (i.e., a.k.a. jetlets). This jetting activity, like the solar wind and the heating of the coronal plasma, are ubiquitous regardless of the solar cycle phase. Each event arises from small-scale reconnection of opposite polarity magnetic fields producing a short-lived jet of hot plasma and Alfv´en waves into the corona. The discrete nature of these jetlet events leads to intermittent outflows from the corona, which homogenize as they propagate away from the Sun and form the solar wind. This discovery establishes the importance of small-scale magnetic reconnection in solar and stellar atmospheres in understanding ubiquitous phenomena such as coronal heating and solar wind acceleration. Based on previous analyses linking the switchbacks to the magnetic network, we also argue that these new observations might provide the link between the magnetic activity at the base of the corona and the switchback solar wind phenomenon. These new observations need to be put in the bigger picture of the role of magnetic reconnection and the diverse form of jetting in the solar atmosphere.

magnetic reconnection↗