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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Laboratory Astrophysics: The Universe in the Palm of Your Hand

Polycyclic aromatic compounds (PACs), a class of organic molecules whose structures are characterized by the presence of two or more fused aromatic rings, have been the subject of astrophysical interest for nearly two decades. Large by interstellar standards (from as few as 20 to perhaps as many as several hundred atoms), it has been suggested that these species are among the most abundant interstellar molecules impacting a wide range of astrophysical phenomena including: (1) the ubiquitous family of infrared emission bands observed in an ever-increasing assortment of astronomical objects; (2) the subtle but rich array of discrete visible/near-infrared interstellar molecular absorption features known as the diffuse interstellar bands (DIBs); (3) the broad near-infrared quasi-continuum observed in a number of nebulae known as excess red emission (ERE); (4) the interstellar ultraviolet extinction curve and broad '2200 Angstrom bump'; and (5) the heating/cooling mechanisms of interstellar clouds. Nevertheless, until recently a lack of good-quality laboratory spectroscopic data on PACs under astrophysically relevant conditions (i.e. isolated, ionized molecules, ionized molecular clusters, etc.) has hindered critical evaluation and extension of this model. Fortunately, the last decade has seen an explosion of experimental and theoretical techniques aimed specifically at addressing these issues. Indeed, many of these techniques will be explored in the series of talks which constitute this forum. This talk will provide an overview of the studies of the spectroscopic properties of isolated, neutral, and ionized PACs that have been conducted in the Astrochemistry Laboratory at NASA Ames, together with a consideration of their implications for astrophysics. Particular attention will be paid to models of the interstellar infrared emission spectra generated using the available database of laboratory PAC infrared spectra and the natural ability of this database to accommodate the variations observed in the astronomical spectra. Such models provide insight into the structure, abundance, and ionization state of the interstellar PAC population and, in turn, provide direct insight into the processes of carbon nucleation, growth and evolution as matter is processed through the interstellar medium. These models will be followed by a more in depth look at some specific aspects of the interstellar infrared emission spectrum, considering both what we can learn about them and what we can learn from them. Finally, some of the limitations of the current model and the available spectroscopic dataset will be 'dered along with future experimental directions designed to address these shortcomings. Further information about this and the related areas of research currently ongoing in the Astrochemistry Laboratory can be found at our world wide web site. http://www-space.arc.nasa.gov/(tilda)astrochem

Hudgins, Douglas M.↗
NASA NTRS2013

On the Theory and Numerical Simulation of Cohesive Crack Propagation with Application to Fiber-Reinforced Composites

The phenomenon of crack propagation is among the predominant modes of failure in many natural and engineering structures, often leading to severe loss of structural integrity and catastrophic failure. Thus, the ability to understand and a priori simulate the evolution of this failure mode has been one of the cornerstones of applied mechanics and structural engineering and is broadly referred to as "fracture mechanics." The work reported herein focuses on extending this understanding, in the context of through-thickness crack propagation in cohesive materials, through the development of a continuum-level multiscale numerical framework, which represents cracks as displacement discontinuities across a surface of zero measure. This report presents the relevant theory, mathematical framework, numerical modeling, and experimental investigations of through-thickness crack propagation in fiber-reinforced composites using the Variational Multiscale Cohesive Method (VMCM) developed by the authors.

Rudraraju, Siva Shankar↗
DOE OSTI2025

Computational investigation of water glasses using machine-learning potentials

The molecular origins of water’s anomalous properties have long been a subject of scientific inquiry. The liquid–liquid phase transition hypothesis, which posits the existence of distinct low-density and high-density liquid states separated by a first-order phase transition terminating at a critical point, has gained increasing experimental and computational support and offers a thermodynamically consistent framework for many of water’s anomalies. However, experimental challenges in avoiding crystallization near the postulated liquid–liquid critical point have focused attention to water’s canonical glassy states: low-density and high-density amorphous ice. Here, we use two Deep Potential machine-learning models, trained on the Strongly Constrained and Appropriately Normed density functional and the highly accurate Many-Body Polarizable potential, to conduct an investigation of water’s glassy phenomenology based on quantum mechanical calculations. Despite not being explicitly trained on amorphous ices, both models accurately capture the structure and transformation of the water glasses, including their interconversion along different thermodynamic paths. Isobaric quenching of liquid water at various pressures generates a continuum of intermediate amorphous ices and density fluctuations increase near the liquid–liquid critical pressure. The glass transition temperatures of the amorphous ices produced at different pressures exhibit two distinct branches, corresponding to low-density and high-density amorphous ice behaviors, consistent with experiment and the liquid–liquid transition hypothesis. Extrapolating transformation pressures from isothermal compressions to experimental compression rates brings our simulations into excellent agreement with data. Our findings demonstrate that machine-learning potentials trained on equilibrium phases can effectively model nonequilibrium glassy behavior and pave the way for studying long-timescale, out-of-equilibrium processes with quantum mechanical accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Exotic $\mathbb{Z}_N$ symmetries, duality, and fractons in 3+1-dimensional quantum field theory

Following our earlier analyses of nonstandard continuum quantum field theories, we study here gapped systems in 3+1 dimensions, which exhibit fractonic behavior. In particular, we present three dual field theory descriptions of the low-energy physics of the X-cube model. A key aspect of our constructions is the use of discontinuous fields in the continuum field theory. Spacetime is continuous, but the fields are not.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Exotic symmetries, duality, and fractons in 2+1-dimensional quantum field theory

We discuss nonstandard continuum quantum field theories in 2+1 dimensions. They exhibit exotic global symmetries, a subtle spectrum of charged excitations, and dualities similar to dualities of systems in 1+1 dimensions. These continuum models represent the low-energy limits of certain known lattice systems. One key aspect of these continuum field theories is the important role played by discontinuous field configurations. In two companion papers, we will present 3+1-dimensional versions of these systems. In particular, we will discuss continuum quantum field theories of some models of fractons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Ion Size Effects on the Thermodynamic, Kinetic, and Mechanical Properties during Ion Exchange in Solid-State Electrolytes

Ion exchange offers a pathway to impose residual compressive stresses to mitigate the electro-chemo-mechanical cracking of solid-state electrolytes such as lithium lanthanum zirconium oxide. This study uses a coupled multiscale framework (integrating density functional theory (DFT), molecular dynamics (MD), and continuum modeling) to examine how exchange ion size influences stress, diffusion, fracture toughness, and electronic properties. Larger isovalent ions (Na + , Ag + , K + ) were exchanged with Li + , with DFT confirming their preference for octahedral 96h sites and a linear relationship between ion size and chemical free expansion coefficient. MD simulations reveal stress and concentration effects on exchange ion diffusivity at elevated temperatures, with Na + and Ag + maintaining favorable mobility while K + showing concentration-dependent clustering. Continuum modeling predicts the range of fracture strength improvements and the required ion exchange concentration profile. It was shown that a 5% surface exchange concentration can induce ∼0.6 GPa of surface compressive stress using Na + and ∼1.0 GPa of surface compressive stress using Ag + . On the other hand, larger ion exchange species may penalize Li + diffusivity by increasing the activation volume and activation energy. Interestingly, Na + has a negligible penalty on Li-ion diffusivity. The room temperature Li + ion diffusivity is reduced by ∼40% with Ag + ion exchange. Electronic band structure analysis shows no size-dependent change in the bandgap, though Ag + introduces localized defect states near the valence band maximum. This study highlights ion size as a key factor in optimizing LLZO properties, offering a framework to improve the solid-state battery performance.

Jagad, Harsh D. [Brown Univ., Providence, RI (Unit↗
DOE OSTI2024

Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning

Knowing the rate at which particle radiation releases energy in a material, the “stopping power,” is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear contribution to stopping power, i.e., elastic scattering between atoms, is well understood in the literature, the route for gathering data on the electronic contribution has for decades remained costly and reliant on many simplifying assumptions, including that materials are isotropic. We establish a method that combines time-dependent density functional theory (TDDFT) and machine learning to reduce the time to assess new materials to hours on a supercomputer and provide valuable data on how atomic details influence electronic stopping. Our approach uses TDDFT to compute the electronic stopping from first principles in several directions and then machine learning to interpolate to other directions at a cost of 10 million times fewer core-hours. We demonstrate the combined approach in a study of proton irradiation in aluminum and employ it to predict how the depth of maximum energy deposition, the “Bragg Peak,” varies depending on the incident angle—a quantity otherwise inaccessible to modelers and far outside the scales of quantum mechanical simulations. The lack of any experimental information requirement makes our method applicable to most materials, and its speed makes it a prime candidate for enabling quantum-to-continuum models of radiation damage. The prospect of reusing valuable TDDFT data for training the model makes our approach appealing for applications in the age of materials data science.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Hexagonal and nematic phases of chains. I - Correlation functions. II - Phase transitions

The statistical mechanics of a system of semiflexible chains, which can represent polymer liquid crystals, long-chain biomolecules, stiff wormlike micelles, or columns of discotic liquid crystals, are examined. A continuum theory is used to calculate static correlation functions in the hexagonal and nematic phases. Two correlation functions are considered: (1) the structure factor which describes fluctuations in the density; and (2) the director fluctuation spectrum, which describes fluctuations in the local optical axis. In addition, a model is developed for the phase transitions of a system of infinitely long, semiflexible chains which interact through a steric, excluded-volume repulsion. The model yields generic phase diagrams in terms of pressure or density vs. persistence length or temperature.

Selinger, Jonathan V.↗
NASA NTRSDate not supplied

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↗
NASA NTRS1992

Inelastic Deformation of Metal Matrix Composites: Plasticity and Damage Mechanisms - Part 1

The deformation mechanisms of a Ti 15-3/SCS6 (SiC fiber) metal matrix composite (MMC) were investigated using a combination of mechanical measurements and microstructural analysis. The objectives were to evaluate the contributions of plasticity and damage to the overall inelastic response, and to confirm the mechanisms by rigorous microstructural evaluations. The results of room temperature experiments performed on 0 degree and 90 degree systems primarily are reported in this report. Results of experiments performed on other laminate systems and at high temperatures will be provided in a forthcoming report. Inelastic deformation of the 0 degree MMC (fibers parallel to load direction) was dominated by the plasticity of the matrix. In contrast, inelastic deformations of the 90 degree composite (fibers perpendicular to loading direction) occurred by both damage and plasticity. The predictions of a continuum elastic plastic model were compared with experimental data. The model was adequate for predicting the 0 degree response; however, it was inadequate for predicting the 90 degree response largely because it neglected damage. The importance of validating constitutive models using a combination of mechanical measurements and microstructural analysis is pointed out. The deformation mechanisms, and the likely sequence of events associated with the inelastic deformation of MMCs, are indicated in this paper.

Majumdar, B. S.↗
DOE OSTI2024

Consistent linearization of micromorphic continuum theories

We outline the procedure of consistent linearization and apply it to the micromorphic, microstretch, and micropolar theories of continua. This yields tractable linear theories for nonlinearly elastic microstructured materials undergoing finite deformations. The results may be readily utilized in computational mechanics, stability and bifurcation analyses, and small-deformation problems in the context of these types of continua. Our results generalize those existing in current literature and facilitate their recovery upon incorporating appropriate kinematic and constitutive assumptions.

McAvoy, Ryan C.↗
DOE OSTI2025

Prediction of vacancy defect diffusion paths in high entropy alloys via machine learning on molecular dynamics data

Identifying the diffusion path of point defects is a critical step in understanding their evolution and the mechanisms of related phenomena. Defect diffusion occurs at small length and time scales, with impacts on material properties that may continue to evolve over ns to μs, ms, and the continuum scale (s, min, etc., and cm, m, etc.). The time scale accessible to molecular dynamics (MD) simulations is limited by small step sizes, typically in the fs range. Thus, surrogate models of MD simulations through machine learning (ML)-based algorithms are of great interest, especially for complex systems such as high entropy alloys (HEAs). In this work, dynamics governing vacancy migration in HEA were approximated with graph convolutional network (GCN) models as ansatzes for kinetic Monte Carlo (KMC) rate catalogs. Network design considered that diffusion in crystalline solids generally depends on interactions between defects and their immediate neighbor atoms. Graphs represented the vacancy surroundings, MD-generated trajectories provided training and comparison datasets, and unsupervised GCN models approximated interatomic dynamics governing vacancy migration in HEAs as ansatzes for KMC. A proof-of-concept model trained on MD data for the Fe, Ni, Cr, Co, and Cu HEA environment was used with two different neighbor interactions to assess the feasibility of training a GCN to predict vacancy defect transition rates in the HEA environment. The resulting setup rapidly generated MD-formatted synthetic trajectories based on dynamics learned from the MD training set, with a time acceleration of roughly two orders of magnitude and a similar diffusion coefficient to MD observations. Additionally, Nudged Elastic Band (NEB) calculations were performed on randomly generated FeNiCrCoCu HEA structures to determine vacancy migration barriers across nearest-neighbor sites. Transition probabilities for each jump, categorized by atomic type, were extracted from these calculations. NEB-based and GCN-based approaches led to similar outcomes.

Reimer, C↗
DOE OSTI2023

A Three-Dimensional, Thermodynamically and Variationally Consistent, Fully Coupled, Electro-Chemo-Thermo-Mechanical Model of Solid-State Batteries

Here we present a theoretical framework for high fidelity modeling of three-dimensional electro-chemo-thermo-mechanical coupled systems such as solid-state batteries. The framework provides a useful means of utilizing molecular level information to predict the overall performance of the system at the continuum level. The central statement of the theoretical framework is a thermodynamically consistent inf-sup problem. The total potential of the coupled system consists of the Helmholtz free energy, the electrical kinetic potential, the chemical potential, the Fourier potential, the chemical reaction potential, and the external power expenditure. All governing equations derive from variational principles. We also show that the resulting initial-boundary-value problem (IBVP) is consistent with existing, widely adopted equations for modeling batteries. Moreover, the IBVP can be naturally discretized using the (variational) finite element method to simulate practical solid-state batteries with arbitrary geometries. Several examples illustrate multiphysics coupling between pairs of the physical field equations, culminating in a comprehensive three-dimensional model of charge-discharge in a solid state battery.

25 ENERGY STORAGE↗
DOE OSTI2024

Kinetics of HCP-BCC Phase Transition Boundary in Magnesium at High Pressure

Under high pressures, many crystalline metals undergo solid–solid phase transformations. In order to accurately model the behavior of materials under extreme loading conditions, it is essential to understand the kinetics of phase transition. Using molecular dynamics simulations, this work demonstrates the feasibility of characterizing the speeds of a moving phase boundary using atomistic simulations employing a suitable empirical potential for single-crystal magnesium. The model can provide temperature- and tensorial stress-dependent velocity of a moving phase boundary as a rate-limiting contribution to the kinetics of phase transformation in continuum codes. Results demonstrate that a nonlinear interaction exists between plasticity and phase transition, facilitating a jump in the velocity of a moving phase boundary, facilitated by activated plastic deformation mechanisms.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Clouds and Water Vapor in the Climate System: Remotely Piloted Aircraft and Satellites

The objective of this work was to attack unanswered questions that lie at the intersection of radiation, dynamics, chemistry and climate. Considerable emphasis was placed on scientific collaboration and the innovative development of instruments required to address these scientific issues. The specific questions addressed include: Water vapor distribution in the Tropical Troposphere: An understanding of the mechanisms that dictate the distribution of water vapor in the middle-upper troposphere; Atmospheric Radiation: In the spectral region between 200 and 600/cm that encompasses the water vapor rotational and continuum structure, where most of the radiative cooling of the upper troposphere occurs, there is a critical need to test radiative transfer calculations using accurate, spectrally resolved radiance observations of the cold atmosphere obtained simultaneously with in situ species concentrations; Thin Cirrus: Cirrus clouds play a central role in the energy and water budgets of the tropical tropopause region; Stratosphere-Troposphere Exchange: Assessment of our ability to predict the behavior of the atmosphere to changes in the boundary conditions defined by thermal, chemical or biological variables; Correlative Science with Satellite Observations: Linking this research to the developing series of EOS observations is critical for scientific progress.

Anderson, James G.↗
NASA NTRS2016

Probing Acceleration and Turbulence at Relativistic Shocks in Blazar Jets

Diffusive shock acceleration (DSA) at relativistic shocks is widely thought to be an important acceleration mechanism in various astrophysical jet sources, including radio-loud active galactic nuclei such as blazars. Such acceleration can produce the non-thermal particles that emit the broad-band continuum radiation that is detected from extragalactic jets. An important recent development for blazar science is the ability of Fermi-Large Area Telescope spectroscopy to pin down the shape of the distribution of the underlying non-thermal particle population. This paper highlights how multiwavelength spectra spanning optical to X-ray to gamma-ray bands can be used to probe diffusive acceleration in relativistic, oblique, magnetohydrodynamic (MHD) shocks in blazar jets. Diagnostics on the MHD turbulence near such shocks are obtained using thermal and non-thermal particle distributions resulting from detailed Monte Carlo simulations of DSA. These probes are afforded by the characteristic property that the synchrotron vF(sub v), peak energy does not appear in the gamma-ray band above 100 MeV. We investigate self-consistently the radiative synchrotron and inverse Compton signatures of the simulated particle distributions. Important constraints on the diffusive mean free paths of electrons, and the level of electromagnetic field turbulence are identified for three different case study blazars, Mrk 501, BL Lacertae and AO 0235+164. The X-ray excess of AO 0235+164 in a flare state can be modelled as the signature of bulk Compton scattering of external radiation fields, thereby tightly constraining the energy-dependence of the diffusion coefficient for electrons. The concomitant interpretations that turbulence levels decline with remoteness from jet shocks, and the probable significant role for non-gyroresonant diffusion, are posited.

Baring, Matthew G.↗
NASA NTRS2013

NIR Imaging Spectroscopy of the Inner Few Arcseconds of NGC 4151 with OSIRIS at Keck

We present H- and K-band data from the inner arcsecond of the Seyfert 1.5 galaxy NGC 4151 obtained with the adaptive optics assisted near-infrared imaging field spectrograph OSIRIS at the Keck Observatory. The angular resolution is about a few parsecs on-site and thus competes easily with optical images taken previously with the Hubble Space Telescope. We present the morphology and dynamics of most species detected but focus on the morphology and dynamics of the narrow line region (as traced by emission of [FeII]λ1.644 μm), the interplay between plasma ejected from the nucleus (as traced by 21 cm continuum radio data) and hot H2 gas and characterize the detected nuclear HeIλ2.058 μm absorption feature as a narrow absorption line (NAL) phenomenon. Emission from the narrow line region (NLR) as traced by [FeII] reveals a biconical morphology and we compare the measured dynamics in the [FeII] emission line with models proposing acceleration of gas in the NLR and simple ejection of gas into the NLR. In the inner 2.5 arcseconds the acceleration model reveals a better fit to our data than the ejection model.We also see evidence that the jet very locally enhances emission in [FeII] at certain positions in our field-of-view such that we were able to distinct the kinematics of these clouds from clouds generally accelerated in the NLR. Further, the radio jet is aligned with the bicone surface rather than the bicone axis such that we assume that the jet is not the dominant mechanism responsible for driving the kinematics of clouds in the NLR. The hot H2 gas is thermal with a temperature of about 1700 K. We observe a remarkable correlation between individual H2 clouds at systemic velocity with the 21 cm continuum radio jet. We propose that the radio jet is at least partially embedded in the galactic disk of NGC 4151 such that deviations from a linear radio structure are invoked by interactions of jet plasma with H2 clouds that are moving into the path of the jet because of rotation of the galactic disk of NGC 4151. Additionally, we observe a correlation of the jet as traced by the radio data, with gas as traced in Brγ and H2, at velocities between systemic and +/- 200 km/s at several locations along the path of the jet. The HeIλ2.058 μm line in NGC 4151 appears in emission with a blueshifted absorption component from an outflow. The emission (absorption) component has a velocity offset of 10 km/s (-280 km/s) with a Gaussian (Lorentzian) full-width (half-width) at half maximum of 160 km/s (440 km/s). The absorption component remains spatially unresolved and its kinematic measures differ from that of UV resonance absorption lines. From the amount of absorption we derive a lower limit of the HeI 2S column density of 1 × 10(exp 14) cm−2 with a covering factor along the line-of-sight of C(sub los) approximately equal to 0.1.

K-band data↗