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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.

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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Stress-dependent activation entropy in thermally activated cross-slip of dislocations

Cross-slip of screw dislocations in crystalline solids is a stress-driven thermally activated process essential to many phenomena during plastic deformation, including dislocation pattern formation, strain hardening, and dynamic recovery. Molecular dynamics (MD) simulation has played an important role in determining the microscopic mechanisms of cross-slip. However, due to its limited timescale, MD can only predict cross-slip rates in high-stress or high-temperature conditions. The transition state theory can predict the cross-slip rate over a broad range of stress and temperature conditions, but its predictions have been found to be several orders of magnitude too low in comparison to MD results. This discrepancy can be expressed as an anomalously large activation entropy whose physical origin remains unclear. Here, we resolve this discrepancy by showing that the large activation entropy results from anharmonic effects, including thermal softening, thermal expansion, and soft vibrational modes of the dislocation. We expect these anharmonic effects to be significant in a wide range of stress-driven thermally activated processes in solids.

Science & Technology - Other Topics↗
DOE OSTI2023

A species’ response to spatial climatic variation does not predict its response to climate change

The dominant paradigm for assessing ecological responses to climate change assumes that future states of individuals and populations can be predicted by current, species-wide performance variation across spatial climatic gradients. However, if the fates of ecological systems are better predicted by past responses to in situ climatic variation through time, this current analytical paradigm may be severely misleading. Empirically testing whether spatial or temporal climate responses better predict how species respond to climate change has been elusive, largely due to restrictive data requirements. Here, we leverage a newly collected network of ponderosa pine tree-ring time series to test whether statistically inferred responses to spatial versus temporal climatic variation better predict how trees have responded to recent climate change. When compared to observed tree growth responses to climate change since 1980, predictions derived from spatial climatic variation were wrong in both magnitude and direction. This was not the case for predictions derived from climatic variation through time, which were able to replicate observed responses well. Future climate scenarios through the end of the 21st century exacerbated these disparities. These results suggest that the currently dominant paradigm of forecasting the ecological impacts of climate change based on spatial climatic variation may be severely misleading over decadal to centennial timescales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Real-time imaging of acoustic waves in bulk materials with X-ray microscopy

The dynamics of lattice vibrations govern many material processes, such as acoustic wave propagation, displacive phase transitions, and ballistic thermal transport. The maximum velocity of these processes and their effects is determined by the speed of sound, which therefore defines the temporal resolution (picoseconds) needed to resolve these phenomena on their characteristic length scales (nanometers). Here, we present an X-ray microscope capable of imaging acoustic waves with subpicosecond resolution within mm-sized crystals. We directly visualize the generation, propagation, branching, and energy dissipation of longitudinal and transverse acoustic waves in diamond, demonstrating how mechanical energy thermalizes from picosecond to microsecond timescales. Bulk characterization techniques capable of resolving this level of structural detail have previously been available on millisecond time scales—orders of magnitude too slow to capture these fundamental phenomena in solid-state physics and geoscience. As such, the reported results provide broad insights into the interaction of acoustic waves with the structure of materials, and the availability of ultrafast time-resolved dark-field X-ray microscopy opens a vista of new opportunities for 3D imaging of materials dynamics on their intrinsic submicrosecond time scales.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Controlling laser-dressed resonance line shape using attosecond extreme-ultraviolet pulse with a spectral minimum

High-harmonic generation from a gas target exhibits sharp spectral features and rapid phase variation near the Cooper minimum. By applying spectral filtering, shaped isolated attosecond pulses can be generated where the pulse is split into two in the time domain. Using such shaped extreme-ultraviolet (XUV) pulses, we theoretically study attosecond transient absorption (ATA) spectra of helium 2s2p autoionizing state which is resonantly coupled to the 2s 2 dark state by a time-delayed infrared laser. Our simulations show that the asymmetric 2s2p Fano line shape can be readily tuned into symmetric Lorentzian within the time delay of a few tens of attoseconds. Such efficient control is due to the destructive interference in the generation of the 2s2p state when it is excited by a strongly shaped XUV pulse. This is to be compared to prior experiments where tuning the line shape of a Fano resonance would take tens of femtoseconds. We also show that the predicted ATA spectral line shape can be observed experimentally after propagation in a gas medium. Our results suggest that strongly shaped attosecond XUV pulses offer the opportunity for controlling and probing fine features of narrow resonances on the few-ten attoseconds timescale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Are turbulence effects on droplet collision–coalescence a key to understanding observed rain formation in clouds?

Rain formation is a critical factor governing the lifecycle and radiative forcing of clouds and therefore it is a key element of weather and climate. Cloud microphysics–turbulence interactions occur across a wide range of scales and are challenging to represent in atmospheric models with limited resolution. Based on past experiments and idealized numerical simulations, it has been postulated that cloud turbulence accelerates rain formation by enhancing drop collision–coalescence. We provide substantial evidence for significant impacts of turbulence on the evolution of cloud droplet size distributions and rain formation by comparing high-resolution observations of cumulus congestus clouds with state-of-the-art large-eddy simulations coupled with a Lagrangian particle-based microphysics scheme. Turbulent coalescence must be included in the model to accurately represent the observed drop size distributions, especially for drizzle drop sizes at lower heights in the cloud. Turbulence causes earlier rain formation and greater rain accumulation compared to simulations with gravitational coalescence only. The observed rain size distribution tail just above cloud base follows a power law scaling that deviates from theoretical scalings considering either a purely gravitation collision kernel or a turbulent kernel neglecting droplet inertial effects, providing additional evidence for turbulent coalescence in clouds. In contrast, large aerosols acting as cloud condensation nuclei (“giant CCN”) do not significantly impact rain formation owing to their long timescale to reach equilibrium wet size relative to the lifetime of rising cumulus thermals. Overall, turbulent drop coalescence exerts a dominant influence on rain initiation in warm cumulus clouds, with limited impacts of giant CCN.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Climate forcing controls on carbon terrestrial fluxes during shale weathering

Climate influences near-surface biogeochemical processes and thereby determines the partitioning of carbon dioxide (CO 2 ) in shale, and yet the controls on carbon (C) weathering fluxes remain poorly constrained. Using a dataset that characterizes biogeochemical responses to climate forcing in shale regolith, we implement a numerical model that describes the effects of water infiltration events, gas exchange, and temperature fluctuations on soil respiration and mineral weathering at a seasonal timescale. Our modeling approach allows us to quantitatively disentangle the controls of transient climate forcing and biogeochemical mechanisms on C partitioning. We find that ~3% of soil CO 2 (1.02 mol C/m 2 /y) is exported to the subsurface during large infiltration events. Here, net atmospheric CO 2 drawdown primarily occurs during spring snowmelt, governs the aqueous C exports (61%), and exceeds the CO 2 flux generated by pyrite and petrogenic organic matter oxidation (~0.2 mol C/m 2 /y). We show that shale CO 2 consumption results from the temporal coupling between soil microbial respiration and carbonate weathering. This coupling is driven by the impacts of hydrologic fluctuations on fresh organic matter availability and CO 2 transport to the weathering front. Diffusion-limited transport of gases under transient hydrological conditions exerts an important control on CO 2 (g) egress patterns and thus must be considered when inferring soil CO 2 drawdown from the gas phase composition. Our findings emphasize the importance of seasonal climate forcing in shaping the net contribution of shale weathering to terrestrial C fluxes and suggest that warmer conditions could reduce the potential for shale weathering to act as a CO 2 sink.

58 GEOSCIENCES↗
DOE OSTI2024

Phonon screening and dissociation of excitons at finite temperatures from first principles

The properties of excitons, or correlated electron–hole pairs, are of paramount importance to optoelectronic applications of materials. A central component of exciton physics is the electron–hole interaction, which is commonly treated as screened solely by electrons within a material. However, nuclear motion can screen this Coulomb interaction as well, with several recent studies developing model approaches for approximating the phonon screening of excitonic properties. While these model approaches tend to improve agreement with experiment, they rely on several approximations that restrict their applicability to a wide range of materials, and thus far they have neglected the effect of finite temperatures. Here, we develop a fully first-principles, parameter-free approach to compute the temperature-dependent effects of phonon screening within the ab initio GW -Bethe–Salpeter equation framework. We recover previously proposed models of phonon screening as well-defined limits of our general framework, and discuss their validity by comparing them against our first-principles results. We develop an efficient computational workflow and apply it to a diverse set of semiconductors, specifically AlN, CdS, GaN, MgO, and SrTiO 3 . We demonstrate under different physical scenarios how excitons may be screened by multiple polar optical or acoustic phonons, how their binding energies can exhibit strong temperature dependence, and the ultrafast timescales on which they dissociate into free electron–hole pairs.

Science & Technology - Other Topics↗
DOE OSTI2024

Understanding the superconductivity and charge density wave interaction through quasi-static lattice fluctuations

In unconventional superconductors, coupled charge and lattice degrees of freedom can manifest in ordered phases of matter that are intertwined. In the cuprate family, fluctuating short-range charge correlations can coalesce into a longer-range charge density wave (CDW) order which is thought to intertwine with superconductivity, yet the nature of the interaction is still poorly understood. Here, by measuring subtle lattice fluctuations in underdoped YBa 2 Cu 3 O 6+y on quasi-static timescales (thousands of seconds) through X-ray photon correlation spectroscopy, we report sensitivity to both superconductivity and CDW. The atomic lattice shows remarkably faster relaxational dynamics upon approaching the superconducting transition at T c ≈ 65 K. By tracking the momentum dependence, we show that the intermediate scattering function almost monotonically scales with the relaxation distance of atoms away from their average positions above T c and in the presence of the CDW state, while this peculiar trend is reversed for other temperatures. These observations are consistent with an incipient CDW stabilized by local strain. This work provides insights into the crucial role of relaxational atomic fluctuations for understanding the electronic physics cuprates, which are inherently disordered due to carrier doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Interpreting dynamic-compression experiments to uncover the time dependence of freezing: Application to gallium

Using pulsed-power magnetic field sources to compress gallium to gigapascal pressures on nanosecond timescales, we report here experiments on shockless dynamic compression of a liquid metal. Time-resolved velocimetry data reveal signatures of rapid freezing from a metastable liquid state, and we demonstrate that the kinetics of this nonequilibrium solidification can be accurately simulated with a computational modeling framework we have developed in previous studies, where classical nucleation theory is coupled with hydrodynamics. Notably, velocity traces in some of our experiments show evidence of a phase transition, while others do not, even though other types of evidence suggest that solidification may be occurring in all of them. We explain how predictions made by our models regarding the presence or absence of these phase-transition signatures motivated additional experiments that later confirmed the theoretical predictions. Our analysis shows that due to the rapid, quasi-isentropic nature of the loading path, our experiments were able to compress liquid gallium to metastable states that are undercooled below the equilibrium melt temperature by more than 300 K and exhibit pressures that approach five times the equilibrium melt pressure. The understanding gained in this study should form the basis for future dynamic-compression experiments aimed at interrogating melt curves at high pressures.

gallium↗
DOE OSTI2025

Convergent expansions of keystone gene families drive metabolic innovation in Saccharomycotina yeasts

Many remarkable phenotypes have repeatedly occurred across vast evolutionary distances. When convergent traits emerge on the tree of life, they are sometimes driven by the same underlying gene families, while other times, many different gene families are involved. Conversely, a gene family may be repeatedly recruited for a single trait or many different traits. To understand the general rules governing convergence at both genomic and phenotypic levels, we systematically tested associations between 56 binary metabolic traits and gene count in 14,785 gene families from 993 Saccharomycotina yeasts. Using a recently developed phylogenetic approach that reduces spurious correlations, we found that gene family expansion and contraction were significantly linked to trait gain and loss in 45/56 (80%) traits. While 595/739 (81%) significant gene families were associated with only one trait, we also identified several “keystone” gene families that were significantly associated with up to 13/56 (23%) of all traits. Strikingly, most of these families are known to encode metabolic enzymes and transporters, including all members of the industrially relevant MAL tose fermentation loci in the baker’s yeast Saccharomyces cerevisiae. These results indicate that convergent evolution on the gene family level may be more widespread across deeper timescales than previously believed.

59 BASIC BIOLOGICAL SCIENCES↗
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 OSTI2020

Machine learning for collective variable discovery and enhanced sampling in biomolecular simulation

Classical molecular dynamics simulates the time evolution of molecular systems through the phase space spanned by the positions and velocities of the constituent atoms. Molecular-level thermodynamic, kinetic, and structural data extracted from the resulting trajectories provide valuable information for the understanding, engineering, and design of biological and molecular materials. The cost of simulating many-body atomic systems makes simulations of large molecules prohibitively expensive, and the high-dimensionality of the resulting trajectories presents a challenge for analysis. Driven by advances in algorithms, hardware, and data availability, there has been a flare of interest in recent years in the applications of machine learning – especially deep learning – to molecular simulation. Furthermore, these techniques have demonstrated great power and flexibility in both extracting mechanistic understanding of the important nonlinear collective variables governing the dynamics of a molecular system, and in furnishing good low-dimensional system representations with which to perform enhanced sampling or develop long-timescale dynamical models. It is the purpose of this article to introduce the key machine learning approaches, describe how they are married with statistical mechanical theory into domain-specific tools, and detail applications of these approaches in understanding and accelerating biomolecular simulation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Investigating the Role of Accident Tolerant Cladding on Source Term Reduction for High-Burnup PWRs Using MELCOR

The use of accident tolerant fuel (ATF) cladding can increase coping times during and beyond design basis accidents. While such gains may be incremental, they provide a margin that can potentially be recovered to enable high-burnup (HBU) operation. Realizing such a margin requires demonstrating that the combination of HBU and ATF has not led to an overall increase in source term. This study investigates the influence of cladding technology (Zr-based, Cr-coated Zr, and FeCrAl) and fuel cycle length (18 and 24 months) on radiological dose at the boundary of the exclusion zone for a four-loop pressurized water reactor to investigate whether ATF claddings can provide such benefits. We analyze a recovered large break loss-of-coolant accident scenario to investigate the impact of transient timescale on the benefits of such coping time increases. The simulations have been performed using the MELCOR and MELCOR Accident Consequence Code System codes. For the cases analyzed, increased fuel cycle length did not necessarily increase radionuclide release and hydrogen generation, as these were found to be sensitive to the core power distribution. Similarly, off-site dose consequence is dominated by short-lived radionuclides that tend to saturate earlier in the burnup, so higher burnup operation did not necessarily increase the source term for the phenomena and transients analyzed here. Delays in recovery of the lowpressure safety injection system increase hydrogen production and radionuclide release, especially between 780 s and 1620 s, due to the nonlinear oxidation and core degradation behavior. Results show that Cr-coated Zr enhances safety by delaying heatup and gap release. Here, when uncertainty propagation on oxidation properties is considered, FeCrAl exhibits the lowest overall radionuclide release and off-site dose throughout the spectrum. However, while the considered “base model” performance is superior under delayed injection scenarios, upper-bound cases display hydrogen generation risk comparable to the Zr-based cladding.

Accident Tolerant Fuel↗
DOE OSTI2024

An overview of the fusion landscape

Fusion is very attractive as a potential energy source, but it is taking a long time to develop into a commercial reality. Given the challenges of climate change and the need for dispatchable power as a complement to renewable energy sources that vary on daily and seasonal timescales, there is great enthusiasm internationally to accelerate the commercialization of fusion energy. Forty-five private companies around the globe, with total financing of $7.1 billion, are engaged in the development of fusion energy. In the United States, the White House has put forward a “Bold Decadal Vision for Commercial Fusion Energy,” with bipartisan support from Congress. To develop commercial fusion energy, certain goals must be met. In conclusion, a wide variety of approaches are being pursued to meet these goals.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Volatile propellant droplet evaporation measurements in metered dose inhaler sprays

Many aerosol products rely on the rapid vaporization of volatile propellants to produce a fine spray. In the simplest case, these are binary mixtures of propellant and a delivered product which undergo a flash-evaporation process leaving only the less volatile product in the resultant droplet. In more complex applications, such as pressurized metered-dose inhalers, the non-propellant component may contain dissolved or suspended drug which precipitates or dries to form a matured particle. The size and morphology of the particles depend strongly on the time-history of the droplet as the propellant evaporates. However, measuring the dynamic evaporation processes that occur in dense sprays containing millions of droplets is challenging. In this paper, we demonstrate a novel application of Ultra Small Angle X-ray Scattering to measure the bulk composition of volatile HFC134a–ethanol sprays and compare the obtained results with simple evaporation models in a dry nitrogen environment. The data reveal that diffusion-limiting processes inside the droplet are equally important as external convection and mixing-limited factors in determining evaporative timescales.

42 ENGINEERING↗
DOE OSTI2022

The X-ray Focusing System at the Time-Resolved AMO Instrument

The emergence of X-ray Free Electron Lasers (XFELs) in recent years has opened up new fields of research, with the merging of short wavelengths and ultrafast timescales. As XFEL facilities including the Linac Coherent Light Source (LCLS) have matured, there is renewed interest in pushing the performance boundaries of experimental endstations, as well as improving ease of operation for experiments. One of the major areas of improvement is that of X-ray micro- and nano-focusing. The focus quality is directly linked to the peak intensity at the interaction point with a sample, and is especially important for intensity-dependent (e.g. x-ray pump) studies and imaging efforts such as single particle imaging.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Monte Carlo Analysis of the Performance of the ITER Diagnostic Residual Gas Analyzer

The composition of exhausted gas is a key parameter in long-pulse plasma fusion experiments, and its evolution shall be monitored at timescales relevant to plasma dynamics and plasma-wall interactions. A diagnostic residual gas analyzer (DRGA) is a multisensor instrument particularly suited to these studies, and ITER will adopt DRGAs in the equatorial and in the divertor tokamak regions. In this work, we have revisited the design of the ITER divertor DRGA through simple vacuum analytical considerations supported by simulations conducted with Molflow+, a test particle Monte Carlo (TPMC) simulation code commonly used in the particle accelerator community. Here, starting with recommendations on the manufacturing of the vacuum piping of the DRGA, this work is followed by a complete vacuum characterization of the diagnostic vacuum setup (pressure profiles at base pressure and during sampling, orifice diameter, and length optimization), and finally, the in-vessel residence time of the most important gas species is simulated. These studies have allowed us to give insights into some experimental results recently found on the prototype DRGA installed in the Wendelstein W7-X stellarator.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Axisymmetric hydrodynamics in numerical relativity using a multipatch method

In this paper, we describe a method of implementing the axisymmetric evolution of general-relativistic hydrodynamics and magnetohydrodynamics through modification of a multipatch grid scheme. In order to ease the computational requirements required to evolve the post-merger phase of systems involving binary compact massive objects in numerical relativity, it is often beneficial to take advantage of these system's tendency to rapidly settle into states that are nearly axisymmetric, allowing for 2D evolution of secular timescales. We implement this scheme in the spectral Einstein code and show the results of application of this method to four test systems including viscosity, magnetic fields, and neutrino radiation transport. Our results show that this method can be used to quickly allow already existing 3D infrastructure that makes use of local coordinate system transformations to be made to run in axisymmetric 2D with the flexible grid creation capabilities of multipatch methods. Our code tests include a simple model of a binary neutron star postmerger remnant, for which we confirm the formation of a massive torus which is a promising source of post-merger ejecta.

79 ASTRONOMY AND ASTROPHYSICS↗