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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dislocation dynamics in heterogeneous nanostructured materials

Crystalline materials can be strengthened by introducing dissimilar phases that impede dislocation glide. At the same time, the changes in microstructure and chemistry usually make the materials less ductile. One way to circumvent the strength–ductility dilemma is to take advantage of heterogeneous nanophases which simultaneously serve as dislocation barriers and sources. Owing to their superior mechanical properties, heterogeneous nanostructured materials (HNMs) have attracted a lot of attention worldwide. Nevertheless, it has been difficult to characterize dislocation dynamics in HNMs using classical continuum models, mainly due to the challenges in describing the elastic and plastic heterogeneity among the phases. Here, in this work, we advance a phase-field dislocation dynamics (PFDD) model to treat multi-phase materials, consisting of phases differing in composition, structural order, and size in the same system. We then apply the advanced PFDD model to exploring two important but divergent materials design problems in HNMs: dislocation/obstacle interactions and dislocation/interface interactions. Results show that the interactions between a dislocation and distribution of obstacles varying in structure and composition cannot be understood by simply interpolating from their individual interactions with a dislocation. It is also found that materials containing interfaces with nanoscale thicknesses and compositional gradients have a much higher dislocation bypass stress than those with sharp interfaces, providing an explanation for the simultaneous high strength and toughness of thick interface-containing nanolaminates as observed in recent experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling Hydrogen Evolution Reaction Kinetics through Explicit Water–Metal Interfaces

Despite the apparent simplicity of the hydrogen evolution reaction (HER) and the decades of research into it, controversy remains in the literature regarding the identity of the active site and the competition between the Heyrovsky and Tafel steps. In this work, we use charge-extrapolated ab initio simulations with explicit water in conjunction with mean-field microkinetic modeling to explore the mechanism for HER on both close-packed (111) and stepped (211) transition metals. First, we show that atop H*, beyond a monolayer of hollow H*, is unlikely to play a role in the HER mechanism, given its very positive adsorption energies. The energetics suggests the Volmer–Heyrovsky mechanism to predominate on fcc transition metals under typical operating conditions. Here, we evaluate our theoretical results vs several experimental observations. We show that the Volmer–Heyrovsky mechanism predicts an activity volcano with its peak at a H* binding ΔG H* ≈ 0 eV, consistent with experiment. In contrast, the Volmer–Tafel volcano shows a broad rate plateau between ΔG H* ≈ 0 eV and ΔG H* ≈ – 0.4 eV. We find our theoretical Tafel slopes to be consistent with experimental ones on a range of transition metals. We show that, in line with experimental observations, the introduction of a CO(g) atmosphere shifts the strong binding metals toward the weak binding leg. Our study suggests that the simple thermodynamic approach to HER activity still holds, even when a detailed kinetic picture is considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Revisiting Structural and Electromechanical Properties of the Lead-free (K,Na)NbO 3 High-Piezoelectric Material

Having lead-free systems with excellent piezoelectric responses is crucial to the development of environmentally friendly electromechanical applications. In this work, we build an effective Hamiltonian model to explore the promising (K x Na 1–x )NbO 3 system, whose rich phase diagram near x = 50% remains poorly understood meanwhile exhibiting a colossal effective piezoelectric response. Thanks to the numerical implementation of this effective Hamiltonian scheme into a Monte Carlo Metropolis algorithm, we reveal striking features. First, a long-period state can be the ground state at low temperatures for some concentrations while only a short-period conventional polar ground state exists for larger x. Second, the electric field-driven transformation, via a first-order transition, of this long-period state into a short-period polar state creates large electromechanical strains (on the order of the percent) and is likely the origin of the colossal piezoelectric response reported in KNN, for which we evaluate an effective piezoelectric coefficient of several thousands of pC/N.

(K,Na)NbO3↗
DOE OSTI2026

A Visual Understanding of Circular Dichroism Spectroscopy

Mapping chemical and structural properties to electronic and magnetic responses is critical to many applications such as quantum information science, where the precise storage and transmission of unique information is paramount. Specifically, constructing molecules and materials that provide strong polarized responses at tunable frequencies and with large anisotropies is key to optical processing of quantum information. Chiral molecules provide chiroptical response to circularly polarized light, making them attractive for quantum information science and other applications related to sensing, polarized photodetectors, and spintronics. Predicting a molecular design, a priori, with large anisotropies to circularly polarized light is challenging due to the complex interplay between electric and magnetic components of the optical response. In this work, we explore a visual representation of the electronic chiroptical response by decomposing the rotary strength into its constituent components. Here, we make use of the intuitive electronic oscillator framework to develop classical intuition regarding the rotary strength and its constituents. We explore three model chemical systems that exhibit local and global chirality. Our analysis reveals that local chirality necessarily exhibits competition between the local chiral center and chirality induced in other fragments of the molecule, resulting in both unexpected nonmonotonic trends and sign flips in chemically adjacent geometries. Furthermore, we can visually distinguish between local and global chirality via examination of the transition chiral tensor. Interestingly, we make strong connections to ferromagnetic and antiferromagnetic spin systems in that chiroptically inactive transitions exhibit antiferromagnetic-like alternating orbital patterns while active transitions show domain formation in an ferromagnetic-like alignment that produces a net chiroptical response.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The Implications of Global Change for the Co-Evolution of Argentina's Integrated Energy-Water-Land Systems

This study seeks to understand how Argentina’s energy, water, and land (EWL) systems will co-evolve under a representative array of human and earth system influences, including socioeconomic change, climate change, and climate policy. To capture Argentina’s sub-national EWL dynamics in the context of global change, we couple the Global Change Analysis Model with a suite of consistent, gridded sectoral downscaling models to explore multiple stakeholder-engaged scenarios. Across scenarios, Argentina has the economic opportunity to use its vast land resources to satisfy growing domestic and international demand for crops, such as oil (e.g., soy) and biomass. The human (rather than earth) system produces the most dominant changes in mid-century EWL resource use. A Reference scenario characterized by modest socioeconomic growth projects a 40% increase in Argentina’s agricultural production by 2050 (relative to 2020) by using 50,000 km 2 of additional cropland and 40% more water. A Climate Policy scenario designed to achieve net-zero carbon emissions globally shortly after mid-century projects that Argentina could use 100,000 km 2 of additional land (and 65% more water) to grow biomass and other crops. The burden of navigating these national opportunities and challenges could fall disproportionately on a subset of Argentina’s river basins. The Colorado and Negro basins could experience moderate-to-severe water scarcity as they simultaneously navigate substantial irrigated crop demand growth and climate-induced declines in natural water availability. Argentina serves as a generalizable testbed to demonstrate that multi-scale EWL planning challenges can be identified and managed more effectively via integrated analysis of coupled human-earth systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Modification of the Loss Cone for Energetic Particles in the Earth's Inner Magnetosphere

The behavior of energetic particles in the Earth's dipole and stretched magnetic-field models is explored with a focus on the shift of the atmospheric loss cone away from the magnetic-field direction and on non-adiabatic behavior occurring when the particle gyroradius becomes comparable with the gradient scale length of the local magnetic field. It is shown that the equatorial loss cone is aberrated away from the magnetic-field direction (pitch angle of 0°) by the perpendicular drift of a charged particle (which is referred to as the “Mozer transform” described in Mozer (1966, https://doi.org/10.1029/JZ071i011p02701). It is found that the Mozer coordinate transformation in pitch-angle/gyrophase-angle space better organizes the behavior of bounce times, mirror altitudes, drift speeds, and first adiabatic invariant. It also describes the loss-cone shift accurately for a certain range of values of the adiabaticity parameter ϵ, defined by the ratio of the particle gyroradius to the local radius of curvature of the magnetic field. For particles with larger ϵ, the Mozer transform (evaluated with the standard gradient-curvature drift) breaks down and the “central trajectory” theory can be used to calculate the angular shift of the loss cone, which now includes an Earthward shift. When ϵ becomes relatively large, stochastic field line curvature (FLC) scattering occurs: we show the intimate connection between the strength of FLC scattering and the loss-cone shift. Finally, by comparing ion orbits in the dipole and Tsyganenko (Ts89 and Ts04) magnetic fields, we conclude that the loss cone of ring-current ions is significantly modified during geomagnetically active times.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

One Stomatal Model to Rule Them All? Toward Improved Representation of Carbon and Water Exchange in Global Models

Abstract Stomatal conductance schemes that optimize with respect to photosynthetic and hydraulic functions have been proposed to address biases in land‐surface model (LSM) simulations during drought. However, systematic evaluations of both optimality‐based and alternative empirical formulations for coupling carbon and water fluxes are lacking. Here, we embed 12 empirical and optimization approaches within a LSM framework. We use theoretical model experiments to explore parameter identifiability and understand how model behaviors differ in response to abiotic changes. We also evaluate the models against leaf‐level observations of gas‐exchange and hydraulic variables, from xeric to wet forest/woody species spanning a mean annual precipitation range of 361–3,286 mm yr −1 . We find that models differ in how easily parameterized they are, due to: (a) poorly constrained optimality criteria (i.e., resulting in multiple solutions), (b) low influence parameters, (c) sensitivities to environmental drivers. In both the idealized experiments and compared to observations, sensitivities to variability in environmental drivers do not agree among models. Marked differences arise in sensitivities to soil moisture (soil water potential) and vapor pressure deficit. For example, stomatal closure rates at high vapor pressure deficit range between −45% and +70% of those observed. Although over half the new generation of stomatal schemes perform to a similar standard compared to observations of leaf‐gas exchange, two models do so through large biases in simulated leaf water potential (up to 11 MPa). Our results provide guidance for LSM development, by highlighting key areas in need for additional experimentation and theory, and by constraining currently viable stomatal hypotheses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

An integrated in vivo/in vitro framework to enhance cell-free biosynthesis with metabolically rewired yeast extracts

Cell-free systems using crude cell extracts present appealing opportunities for designing biosynthetic pathways and enabling sustainable chemical synthesis. However, the lack of tools to effectively manipulate the underlying host metabolism in vitro limits the potential of these systems. Here, we create an integrated framework to address this gap that leverages cell extracts from host strains genetically rewired by multiplexed CRISPR-dCas9 modulation and other metabolic engineering techniques. As a model, we explore conversion of glucose to 2,3-butanediol in extracts from flux-enhanced Saccharomyces cerevisiae strains. We show that cellular flux rewiring in several strains of S. cerevisiae combined with systematic optimization of the cell-free reaction environment significantly increases 2,3-butanediol titers and volumetric productivities, reaching productivities greater than 0.9 g/L-h. We then show the generalizability of the framework by improving cell-free itaconic acid and glycerol biosynthesis. Our coupled in vivo/in vitro metabolic engineering approach opens opportunities for synthetic biology prototyping efforts and cell-free biomanufacturing.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Vibronic coupling-driven symmetry breaking and solvation in the photoexcited dynamics of quadrupolar dyes

Quadrupolar dyes, such as acceptor–donor–acceptor molecules, are highly relevant for applications in nonlinear optics and photovoltaics. They are also versatile models for exploring photoinduced charge-transfer dynamics. The interplay between electronic and vibronic couplings in these molecules may break excited-state symmetry, resulting in intramolecular charge separation and pronounced solvatochromism. Experimentally, distinguishing the roles of intramolecular vibronic coupling and solvent reorganization for the initial charge-transfer dynamics has been challenging so far. Here we investigate a prototypical quadrupolar dye in polar and non-polar solvents using ultrafast pump–probe and two-dimensional electronic spectroscopy. Our results reveal that vibronic couplings initiate excited-state symmetry breaking during the first ~50 fs of the photoinduced charge transfer, whereas solvent-induced charge localization sets in at later times. Quantum dynamics and electronic structure simulations support our experimental findings. Our results reveal the details of solvation dynamics in photoexcited molecules and suggest strategies for their manipulation through vibronic couplings.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Measuring spin correlation between quarks during QCD confinement

The vacuum is now understood to have a rich and complex structure, characterized by fluctuating energy fields and a condensate of virtual quark–antiquark pairs. The spontaneous breaking of the approximate chiral symmetry, signalled by the nonvanishing quark condensate $\langle$$q\bar{q}$$\rangle$, is dynamically generated through topologically nontrivial gauge configurations such as instantons. The precise mechanism linking the chiral symmetry breaking to the mass generation associated with quark confinement remains a profound open question in quantum chromodynamics (QCD)—the fundamental theory of strong interaction. High-energy proton–proton collisions could liberate virtual quark–antiquark pairs from the vacuum that subsequently undergo confinement to form hadrons, whose properties could serve as probes into QCD confinement and the quark condensate. Here we report evidence of spin correlations in $Λ\bar{Λ}$ hyperon pairs inherited from spin-correlated strange quark–antiquark virtual pairs. Measurements by the STAR experiment at the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory reveal a relative polarization signal of (18 ± 4)% that links the virtual spin-correlated quark pairs from the QCD vacuum to their final-state hadron counterparts. Crucially, this correlation vanishes when the hyperon pairs are widely separated in angle, consistent with the decoherence of the quantum system. Our findings provide a new experimental model for exploring the dynamics and interplay of quark confinement and entanglement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

A genomic catalog of Earth’s microbiomes

Abstract The reconstruction of bacterial and archaeal genomes from shotgun metagenomes has enabled insights into the ecology and evolution of environmental and host-associated microbiomes. Here we applied this approach to >10,000 metagenomes collected from diverse habitats covering all of Earth’s continents and oceans, including metagenomes from human and animal hosts, engineered environments, and natural and agricultural soils, to capture extant microbial, metabolic and functional potential. This comprehensive catalog includes 52,515 metagenome-assembled genomes representing 12,556 novel candidate species-level operational taxonomic units spanning 135 phyla. The catalog expands the known phylogenetic diversity of bacteria and archaea by 44% and is broadly available for streamlined comparative analyses, interactive exploration, metabolic modeling and bulk download. We demonstrate the utility of this collection for understanding secondary-metabolite biosynthetic potential and for resolving thousands of new host linkages to uncultivated viruses. This resource underscores the value of genome-centric approaches for revealing genomic properties of uncultivated microorganisms that affect ecosystem processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-X includes an exhaustive sampling of (meta-)stable equilibrium structures—comprised of constitutional/structural isomers and stereoisomers, e.g., enantiomers and diastereomers (including cis-/trans- and conformational isomers)—as well as 100 non-equilibrium structural variations thereof to reach a total of ≈4.2 million molecular structures. Computed at the tightly converged quantum-mechanical PBE0+MBD level of theory, QM7-X contains global (molecular) and local (atom-in-a-molecule) properties ranging from ground state quantities (such as atomization energies and dipole moments) to response quantities (such as polarizability tensors and dispersion coefficients). By providing a systematic, extensive, and tightly-converged dataset of quantum-mechanically computed physicochemical properties, we expect that QM7-X will play a critical role in the development of next-generation machine-learning based models for exploring greater swaths of CCS and performing in silico design of molecules with targeted properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Hydropower expansion in eco-sensitive river basins under global energy-economic change

Vast hydropower resources remain untapped globally, the deployment of which could provide energy-economic benefits but impact riverine ecosystems. Across eco-sensitive river basins, it is unclear how drivers of hydropower expansion, such as rapid economic growth and a low-carbon energy transition, could interact with countervailing forces, such as increasingly cost-competitive variable renewable energy (VRE). Using an integrated energy-water-economy model, we explore the effects of these forces on long-term hydropower expansion in the world’s 20 most eco-sensitive basins, which have high ecological richness and untapped hydropower potential. Here, we find that a low-carbon transition exerts the strongest development pressure, causing deployment exceeding 80% of exploitable potential in more than 72% of eco-sensitive basins by 2050, most of which have limited deployment today. Rapid economic growth induces such extensive deployment in only 44% of eco-sensitive basins. Enhanced integration of VRE reduces deployment, alleviating the impacts of rapid economic growth but not the low-carbon transition.

13 HYDRO ENERGY↗
DOE OSTI2021

Emergence of Lanes and Turbulent-like Motion in Active Spinner Fluid

Assemblies of self-rotating particles are gaining interest as a novel realization of active matter with unique collective behaviors such as edge currents and non-trivial dynamic states. Here, we develop a continuum model for a system of fluid-embedded spinners by coarse-graining the equations of motion of the discrete particles. We apply the model to explore mixtures of clockwise and counterclockwise rotating spinners. We find that the dynamics is sensitive to fluid inertia: in the inertialess system, after transient turbulent-like motion the spinners segregate and form steady traffic lanes. At small but finite Reynolds number instead, the turbulent-like motion persists and the system exhibits a chirality breaking transition leading to a single rotation sense state. Our results shed light on the dynamic behavior of non-equilibrium materials exemplified by active spinners.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Machine-learning-accelerated multimodal characterization and multiobjective design optimization of natural porous materials

Natural porous materials such as nanoporous clays are used as green and low-cost adsorbents and catalysts. The key factors determining their performance in these applications are the pore morphology and surface activity, which are typically represented by properties such as specific surface area, pore volume, micropore content and pH. The latter may be modified and tuned to specific applications through material processing and/or chemical treatment. Characterization of the material, raw or processed, is typically performed experimentally, which can become costly especially in the context of tuning of the properties towards specific application requirements and needing numerous experiments. In this work, we present an application of tree-based machine learning methods trained on experimental datasets to accelerate the characterization of natural porous materials. The resulting models allow reliable prediction of the outcomes of experimental characterization of processed materials (R2 from 0.78 to 0.99) as well as identification of key factors contributing to those properties through feature importance analysis. Furthermore, the high throughput of the models enables exploration of processing parameter–property correlations and multiobjective optimization of prototype materials towards specific applications. We have applied these methodologies to pinpoint and rationalize optimal processing conditions for clays exploitable in acid catalysis. One of such identified materials was synthesized and tested revealing appreciable acid character improvement with respect to the pristine material. Specifically, it achieved 79% removal of chlorophyll-a in acid catalyzed degradation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Frequency-dependent sensitivity of AC elastocaloric effect measurements explored through analytical and numerical models

We present a comprehensive study of the frequency-dependent sensitivity for measurements of the AC elastocaloric effect by applying both exactly soluble models and numerical methods to the oscillating heat flow problem. These models reproduce the finer details of the thermal transfer functions observed in experiments, considering here representative data for single-crystal Ba(Fe1−xCox)2As2. Based on our results, we propose a set of practical guidelines for experimentalists using this technique. This work establishes a baseline against which the frequency response of the AC elastocaloric technique can be compared and provides intuitive explanations of the detailed structure observed in experiments.

Straquadine, J. A. W. (ORCID:0000000165309541)↗
DOE OSTI2023

Evaporation and scattering of neon, methane, and water from a dodecane flat liquid jet

The evaporation and scattering of Ne, CD 4 , and D 2 O from a dodecane flat liquid jet are investigated in a molecular beam apparatus. The experiment yields translational energy distributions as a function of scattering angle by means of a rotatable mass spectrometer. In the evaporation experiments, one observes a Maxwell–Boltzmann distribution with a cos $θ$ angular distribution superimposed on a weak, isotropic background. The scattering experiments show contributions from impulsive scattering and thermal desorption. At select incident angles for the three systems, angular distributions show super-specular scattering for the impulsive scattering channel, an effect attributed to anisotropic momentum transfer to the liquid surface. The impulsive scattering channel is analyzed with a soft-sphere model to explore energy transfer between the scatterer and liquid as a function of deflection angle. In conclusion, compared to Ne scattering, the polyatomic gases exhibit more thermal desorption and, in the impulsive scattering channel, a higher degree of internal excitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Correlation functions from tensor network influence functionals: The case of the spin-boson model

We investigate the application of matrix product state (MPS) representations of the influence functionals (IFs) for the calculation of real-time equilibrium correlation functions in open quantum systems. Focusing specifically on the unbiased spin-boson model, we explore the use of IF-MPSs for complex time propagation, as well as IF-MPSs for constructing correlation functions in the steady state. We examine three different IF approaches: one based on the Kadanoff–Baym contour targeting correlation functions at all times, one based on a complex contour targeting the correlation function at a single time, and a steady state formulation, which avoids imaginary or complex times, while providing access to correlation functions at all times. We show that within the IF language, the steady state formulation provides a powerful approach to evaluate equilibrium correlation functions.

Chemistry↗