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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Pressure-induced superconductivity in the hydrogen-rich pseudobinary CaB - H n compounds

Here, the crystal structures of CaB – Hn compounds with n = 1 – 12 in a pressure range of 50–300 GPa were studied using the genetic algorithm method and first-principles density-function theory calculations. Stable structures with stoichiometry of CaB H 6 and CaB H 7 were predicted in different pressure range. BH 4 , BH 5 , and BH 6 units were found to be the main motifs in these compounds. Moreover, metastable Imm2 CaB H 7 is dynamically stable above 180 GPa, with the formation of tetrahedral BH 4 unit surrounded by Ca atom and H 3 unit. Electron-phonon coupling (EPC) calculations reveal that the superconducting properties are closely related to the strong hydrogen-boron bonding of the BH 4 unit in Imm2, and T c can reach ~200 K at 200 GPa. As the major units, BH 4 , BH 5 , and BH 6 units exist in the Imm2, P 2 , and P2 1 /m phases of CaB H 7 at 300 GPa, respectively; the corresponding EPC parameter λ decreases with the increase of hydrogen content in CaB H 7 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Strongly nonlinear wave propagation in elasto-plastic metamaterials: Low-order dynamic modeling

Nonlinear elastic metamaterials are known to support a variety of dynamic phenomena that enhance our capacity to manipulate elastic waves. Since these properties stem from complex, subwavelength geometry, full-scale dynamic simulations are often prohibitively expensive at scales of interest. Prior studies have therefore utilized low-order effective medium models, such as discrete mass-spring lattices, to capture essential properties in the long-wavelength limit. While models of this type have been successfully implemented for a wide variety of nonlinear elastic systems, they have predominantly considered dynamics depending only on the instantaneous kinematics of the lattice, neglecting history-dependent effects, such as wear and plasticity. Here, to address this limitation, the present study develops a lattice-based modeling framework for nonlinear elastic metamaterials undergoing plastic deformation. Due to the history- and rate-dependent nature of plasticity, the framework generally yields a system of differential-algebraic equations whose computational cost is significantly greater than an elastic system of comparable size. We demonstrate the method using several models inspired by classical lattice dynamics and continuum plasticity theory and explore means to obtain empirical plasticity models for general geometries, thereby gaining insight into the influence of microstructural plasticity on effective material performance, which can be used to improve the design of nonlinear mechanical metamaterials.

Dynamic simulation↗
DOE OSTI2021

Land cover change-induced decline in terrestrial gross primary production over the conterminous United States from 2001 to 2016

As one of the most dynamic aspects of global environmental change, land cover change (LCC) has a profound impact on terrestrial carbon sequestration. However, LCC-induced carbon fluxes are still the most uncertain terms in global and regional carbon budgets. Ecosystem gross primary production (GPP) is the total carbon uptake by vegetation through photosynthesis, serving as a major control on ecosystem function and land carbon balance during and after the modification of the land surface. However, accurately capturing LCC-induced GPP changes requires both high-quality land cover data and controlling for variation driven by other environmental factors such as climate. In this study, we comprehensively examined the effects of LCC on annual GPP trends over the conterminous United States (CONUS) from 2001 to 2016 using the USGS National Land Cover Database, a remote sensing-driven ecosystem model, and the Google Earth Engine cloud computing platform. We designed a series of model experiments to identify LCC effects on GPP by controlling climate effects. During the study period, LCC exerted a strong negative effect on total GPP across the CONUS ([-2.2, -1.8] Tg C yr -2 ), while climate had smaller positive effects ([0.17, 0. 92] Tg C yr -2 ). The LCC-induced reduction of GPP was mainly caused by net forest loss ([-1.98, -1.39] Tg C yr -2 ) and urban expansion ([-2.03, -1.92] Tg C yr -2 ), but was partially offset by increases in crop area ([+0.66, +0.79] Tg C yr -2 ). Ensemble simulations from TRENDY did not capture the strong negative LCC influences on GPP, likely due to limitations of the adopted land use/cover data. Overall, our study provides a novel perspective on LCC-induced GPP changes, which could help to improve our understanding of ecosystem function changes and constrain the estimation of land carbon balance in the context of anthropogenic activity and climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

AI-Assisted Conceptual Development of a Pre-Geometric Cosmological Model - An Exercise in AI-Assisted Conceptual Framework Generation, Paper II: Local Geometry and Metric Structure

This paper develops the geometric sector of the replication-driven cosmogenesis framework introduced in Paper I. Starting from a pre-geometric spectral substrate and a minimal set of replication axioms, we show how coherent self-replicating units generate a spatial adjacency graph whose continuum limit acquires an effective Riemannian structure. The replication dynamics determines a characteristic correlation length that seeds the local metric, while overlap relations among coherent units produce an isotropic neighborhood geometry with an emergent dimensionality $d_{\rm eff}\simeq 3$ across a broad range of replication factors. As replication slows and causal order stabilizes, a limiting signal speed $c_\ast$ appears, providing the basis for the Lorentzian structure of spacetime without assuming a pre-existing light cone. We derive conditions under which the adjacency graph converges to a smooth three-dimensional manifold, describe the transition from Euclidean to Lorentzian propagation, and identify geometric invariants controlled by the replication parameters. This work establishes the geometric and causal layer of the replication cosmogenesis program, bridging the spectral axioms of Paper I to the cosmological dynamics explored in Paper III.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Long-term carbon emission reduction potential of building retrofits with dynamically changing electricity emission factors

Buildings account for approximately 36% of the United States' total carbon emissions and building retrofits have great potential to reduce carbon emissions. Current research adopts a constant electricity emission factor although it changes over time due to the increase of renewable energy generation. Here, to accurately predict emission reduction potential of building retrofits, this study develops a novel method by using dynamically changing electricity emission factors. Using medium office buildings as an example, we predicted emission reduction of eight building retrofit measures from 2020 to 2050 in five locations in the U.S. with distinct climates and renewable adoption rates. To evaluate emission reduction potential sensitivity to the compositions of electricity generation, five scenarios for renewable energy adoptions are investigated. The results reveal several new phenomena on emission reduction potential of building retrofits for medium offices in the U.S.: (1) it decreases from 2026 to 2050; (2) it has the same trend with coal usage; and (3) it reaches the maximum under the high renewable cost scenario. Based on the results, it is recommended that building retrofits should focus on 1) improving lighting and equipment efficiency; 2) locations with higher coal usage rate, and 3) buildings under the high renewable cost scenario. The new method can also be used for predicting emission reduction potential of the building sector in the U.S. by applying to other building types and regions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

GCAM-USA: IM3 Phase 2 Official Simulations

Overview GCAM-USA simulates 21st century energy-water-land interactions in global regions with sub-national detail in the United States (US). The IM3 project is focused on US multisector dynamics and has created eight GCAM-USA simulations by combining two Shared Socioeconomic Pathways (SSP3 and SSP5) with four high-resolution climate projections specific to the United States (see https://tgw-data.msdlive.org/). These climate projections include "hotter" and "cooler" variants for two Representative Concentration Pathways (RCP4.5 and RCP8.5). The resulting eight GCAM-USA simulations are named: rcp45cooler_ssp3 rcp45cooler_ssp5 rcp45hotter_ssp3 rcp45hotter_ssp5 rcp85cooler_ssp3 rcp85cooler_ssp5 rcp85hotter_ssp3 rcp85hotter_ssp5 Detailed Assumptions The SSPs describe alternative socioeconomic futures and their implications for both the US and global environmental challenges. As implemented in GCAM-USA, the primary difference between SSP3 and SSP5 in the US is their population growth projections, with SSP3 foreseeing lower growth and SSP5 projecting higher growth. The four climate projections explore moderate (RCP4.5) and high (RCP8.5) greenhouse gas emission (GHG) trajectories, each with a hotter and cooler climate variation based on the range of global climate model simulations in CMIP6s. These four climate projections are used in precursor models to develop climate impacts on building heating and cooling degree-hours, water availability, and agricultural yields that are provided as inputs to GCAM-USA. GCAM-USA reproduces the RCP4.5 and RCP8.5 GHG emissions trajectories consistent with each climate projection, using dynamic carbon prices to achieve RCP4.5. When the four climate projections are combined with the two SSP projections, the resulting eight scenarios allow GCAM-USA to explore how a wide, yet plausible, range of climate and socioeconomic impacts affects the interconnected energy, water, and land systems across the contiguous United States. Technical Details IM3 uses a version of GCAM-USA v5.3 that has an enhanced electricity sector and an updated data system needed to represent regional to local scale dynamics.

IM3↗
DOE OSTI2025

Sharp Page transitions in generic Hamiltonian dynamics

Here, we consider the entanglement dynamics of a subsystem initialized in a pure state at high energy density (corresponding to negative temperature) and coupled to a cold bath. The subsystem's Rényi entropies 𝑆 𝛼 first rise as the subsystem gets entangled with the bath and then fall as the subsystem cools. We find that the peak of the min-entropy, lim 𝛼→∞ ⁡𝑆 𝛼 , sharpens to a cusp in the thermodynamic limit at a well-defined time we call the Page time. We construct a hydrodynamic ansatz for the evolution of the entanglement Hamiltonian, which accounts for the sharp Page transition as well as the intricate dynamics of the entanglement spectrum before the Page time. Our results hold both when the bath has the same Hamiltonian as the system and when the bath is taken to be Markovian. Our ansatz suggests conditions under which the Page transition should remain sharp even for Rényi entropies of finite index 𝛼.

dynamical phase transitions↗
DOE OSTI2025

A Multivariate Space‐Time Dynamic Model for Characterizing the Atmospheric Impacts Following the Mt. Pinatubo Eruption

The June 1991 Mt. Pinatubo eruption resulted in a massive increase of sulfate aerosols in the atmosphere, absorbing radiation and leading to global changes in surface and stratospheric temperatures. A volcanic eruption of this magnitude serves as a natural analog for stratospheric aerosol injection, a proposed solar radiation modification method to combat a warming climate. The impacts of such an event are multifaceted and region-specific. Our goal is to characterize the multivariate and dynamic nature of the atmospheric impacts following the Mt. Pinatubo eruption. We developed a multivariate space-time dynamic linear model to understand the full extent of the spatially- and temporally-varying impacts. Specifically, spatial variation is modeled using a flexible set of basis functions for which the basis coefficients are allowed to vary in time through a vector autoregressive (VAR) structure. This novel model is cast in a Dynamic Linear Model (DLM) framework and estimated via a customized MCMC approach. We demonstrate how the model quantifies the relationships between key atmospheric parameters prior to and following the Mt. Pinatubo eruption with reanalysis data from MERRA-2 and highlight when such a model is advantageous over univariate models.

Dynamic Linear Model↗
DOE OSTI2022

Structural evolution in Au- and Pd-based metallic glass forming liquids and the case for improved molecular dynamics force fields

The results of a combined experimental and computational investigation of the structural evolution of Au 81 Si 19 , Pd 82 Si 18 , and Pd 77 Cu 6 Si 17 metallic glass forming liquids are presented. Electrostatically levitated metallic liquids are prepared, and synchrotron x-ray scattering studies are combined with embedded atom method molecular dynamics simulations to probe the distribution of relevant structural units. Metal–metalloid based metallic glass forming systems are an extremely important class of materials with varied glass forming ability and mechanical processibility. High quality experimental x-ray scattering data are in poor agreement with the data from the molecular dynamics simulations, demonstrating the need for improved interatomic potentials. The first peak in the x-ray static structure factor in Pd 77 Cu 6 Si 17 displays evidence for a Curie–Weiss type behavior but also a peak in the effective Curie temperature. In conclusion, a proposed order parameter distinguishing glass forming ability, 1/(S(T,q 1 )−1, shows a peak in the effective Curie temperature near a crossover temperature established by the behavior of the viscosity, T A .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Machine-learning modeling of magnetization dynamics in quasi-equilibrium and driven metallic spin systems

Here, we present a perspective on recent progress in machine-learning (ML) force-field approaches for large-scale Landau–Lifshitz–Gilbert (LLG) simulations of metallic spin systems. Building on a generalization of the Behler–Parrinello (BP) architecture originally developed for quantum molecular dynamics, we develop scalable and transferable ML models that faithfully capture the complex, environment-dependent electron-mediated exchange fields characteristic of itinerant magnets. A central ingredient of this framework is the implementation of symmetry-aware magnetic descriptors based on group-theoretical bispectrum formalisms. Leveraging these ML force fields, LLG simulations faithfully reproduce hallmark non-collinear magnetic orders—such as the 120° and tetrahedral states—on the triangular lattice, and successfully capture the complex spin textures emerging in the mixed-phase states of a square-lattice double-exchange model under thermal quench. We further discuss a generalized potential theory that extends the BP formalism to incorporate both conservative and nonconservative electronic torques, thereby enabling ML models to learn nonequilibrium exchange fields from computationally demanding microscopic approaches such as nonequilibrium Green’s-function techniques. This extension yields quantitatively accurate predictions of voltage-driven domain-wall motion and establishes a foundation for quantum-accurate, multiscale modeling of nonequilibrium spin dynamics and spintronic functionalities.

Descriptors↗
DOE OSTI2025

Horizontal 1 K refrigerator with novel loading mechanism for polarized solid targets

We describe a helium evaporation refrigerator used to cool dynamically polarized proton and deuteron targets for electron-scattering experiments using the CEBAF Large Acceptance Spectrometer CLAS12 at Jefferson Lab. The geometry of the CLAS12 detector systems places severe design and construction constraints on the refrigerator and its ancillary equipment, resulting in a horizontal cryostat with a length of 4 m. The 16 cm 3 target samples, consisting of frozen ammonia (NH 3 or ND 3 ), are loaded at the upstream end of the cryostat and moved to the beam-interaction region using a novel transport mechanism. At this location they are cooled with superfluid helium and polarized via dynamic nuclear polarization at 1 K and 5 T. In this manner samples can be replaced and cooled to 1 K in about 30 minutes without disturbing any elements of the electron beam line or particle detection system. In conclusion, we estimate that this method saved 18 days of valuable beam time over the course of a recent, 88-day long experiment.

Evaporation refrigerator↗
DOE OSTI2021

Quantification of energy and cost reduction from decreasing dissolved oxygen levels in full‐scale water resource recovery facilities

Abstract Aeration systems often lack the efficiency to maintain a desired residual dissolved oxygen (DO) concentration in the tank in part because little consideration is given to the dynamic daily and seasonal loading conditions. Although advanced aeration controllers exist, the majority of plants have DO set points typically based on common practice and literature values rather than site‐specific conditions, which can result in DO set points higher than those necessary to meet treatment objectives. DO set point reduction strategies have primarily been proposed through either static or dynamic simulations. In this study, the substantial improvements associated with DO set point reduction are demonstrated at full scale. A yearlong characterization of full‐scale aeration dynamics captured the effect of diurnal and seasonal fluctuations on oxygen transfer and energy demand and so facilitated the estimation of the potential savings of DO reduction strategies. Full‐scale validation provided direct evidence of DO reduction strategies inducing an overall enhancement of oxygen transfer efficiency along the different bioreactors, while confirming that energy savings as high as 20% were feasible. This study quantifies the influence of oxygen transfer efficiency on operating choices and site‐specific conditions (control strategy, loading conditions, and influent flow variability). Practitioner points We quantified the energy reduction and cost savings associated with a DO reduction in an aeration tank. For each 0.2 mg/L of DO decreased, the average power demand reduction per unit water treated exceeded 17%. Field measurements of dynamic alpha values eliminate the uncertainty in estimating aeration energy and cost savings from DO variations.

Pasini, Federico↗
DOE OSTI2026

Self-oscillating synchronematic colloids

Self-oscillators that sustain periodic dynamics under constant input are ubiquitous in natural and engineered systems, where their interactions enable spatiotemporal coordination among many individual units. New forms of organization can emerge when these self-oscillating units are free to move and rotate, coupling their spatial arrangement and alignment with their oscillation frequencies and phases. Here, we report experiments and simulations on populations of Quincke colloids that behave as self-oscillating units with position, orientation, frequency, and phase. Depending on the initial distribution, these active oscillators spontaneously organize into distinct collective states characterized by temporal synchronization and directional alignment, which we term synchronematic order. In fluid-like clusters, this order is short-ranged and decays over a length scale set by the competition between hydrodynamic interactions and athermal noise. In crystalline clusters, these interactions drive flobal synchronization and circular alignment-synchronematic crystals-whose collective frequency increases with cluster size due to non-reciprocal interactions. Our results establish self-oscillating colloids as a model system for active oscillatory matter and reveal fundamental principles by which synchronization, alignment, and structure co-emerge, offering new pathways for designing adaptive, frequency-tunable materials.

colloids↗
DOE OSTI2025

Insight into pseudo-film-boiling in supercritical water under simplified interfacial conditions

The focus of this paper is the physics of supercritical water film boiling through the simulation of natural convection of supercritical water in a rectangular cavity. It has been widely believed that above a fluid's critical point, only one phase exists. However, recent research has indicated the existence of distinct gas-like and liquid-like regions separated by the Widom line, which is the locus of the maxima of the specific heat. Along the Widom line, density decreases sixfold, viscosity drops by a factor of two, while specific heat spikes by an order of magnitude. These variations, specifically in density and viscosity, produce a thick pseudo-interface and flow dynamics behavior akin to film-boiling, denoted here as pseudo-two-phase flow dynamics. When the cavity is heated from the bottom, a pseudo-film of gas-like fluid is formed at the heated wall, and the flow complexity evolves, characterized by the formation of multiple vortices. Results demonstrate the ability of modern conjugate heat transfer computational fluid dynamics to capture the pseudo two-phase regime, with the formation of a pseudo-film at the heated wall. Further, the boiling curve is studied, showing an increase in heat flux with an increase in the temperature differential between the wall and the pseudo-critical temperature. Furthermore, results also show a previously uncharacterized instability, where the convection cells in the cavity oscillate and can flip directions under certain conditions.

Computational fluid dynamics↗
DOE OSTI2025

Visualizing Temporal Topic Embeddings with a Compass

—Dynamic topic modeling is useful at discovering the development and change in latent topics over time. However, present methodology relies on algorithms that separate document and word representations. This prevents the creation of a meaningful embedding space where changes in word usage and documents can be directly analyzed in a temporal context. This paper proposes an expansion of the compass-aligned temporal Word2Vec methodology into dynamic topic modeling. Such a method allows for the direct comparison of word and document embeddings across time in dynamic topics. This enables the creation of visualizations that incorporate temporal word embeddings within the context of documents into topic visualizations. In experiments against the current state-of-the-art, our proposed method demonstrates overall competitive performance in topic relevancy and diversity across temporal datasets of varying size. Simultaneously, it provides insightful visualizations focused on temporal word embeddings while maintaining the insights provided by global topic evolution, advancing our understanding of how topics evolve over time.

Cluster analysis↗
DOE OSTI2025

First principles free energy model with dynamic magnetism for δ -plutonium

We present an ab initio free energy model derived from a fully relativistic density functional theory (DFT) electronic structure with dynamic magnetism for δ -plutonium (face-centered cubic, fcc). The DFT model is extended with orbital-orbital interaction in a parameter free orbital polarization (OP) mechanism consistent with previous modeling of plutonium. Gibbs free energy is built from components associated with the temperature dependence of the electronic structure and the corresponding electronic entropy, lattice vibrations within an anharmonic lattice dynamics model, and dynamical fluctuations of the magnetization density, i.e. magnetic fluctuations. The fluctuation model consists of transverse and longitudinal modes driven by temperature induced excitations of the DFT + OP electronic structure. The ab initio model thus incorporates fluctuating states beyond the electronic ground state. Thanks to the dynamic magnetism, the theory predicts excellent thermodynamic properties and a Gibbs free energy in accord with CALPHAD and semi-empirical modeling developed from the thermodynamic observables. The magnetic fluctuations further explain anomalous behaviors of the thermal expansion in plutonium. Specifically, a thermal expansion for the δ -plutonium system turning from positive to negative at temperatures above room temperature, a tendency for gallium to reduce and remove the negative thermal expansion depending on composition, and a positive thermal expansion for the high temperature ϵ phase.

dynamic↗
DOE OSTI2025

Finite Element Analysis of the TRUST Nonlinear Dynamics Testbed

This paper builds on prior work conducted within the Los Alamos National Laboratory (LANL) Testbeds to Reduce Uncertainty in Simulations and Tests (TRUST) program. Specifically, it builds on finite element (FE) modeling efforts for the TRUST program’s Nonlinear Dynamics (ND) testbed. Historically, the FE model for the ND testbed has exclusively utilized a Lanczos eigensolver that linearly extracts the system’s natural frequencies. This paper investigates the Abaqus 2024’s explicit dynamic solver, which implements a central difference explicit solver. The central difference method used in Abaqus can capture nonlinear material responses in structural dynamic simulations making it suitable for the ND FE model.

42 ENGINEERING↗
DOE OSTI2025

Efficient sparse state preparation via quantum walks

Continuous-time quantum walks (CTQWs) on dynamic graphs, referred to as dynamic CTQWs, are a recently introduced universal model of computation that offers a new paradigm in which to envision quantum algorithms. In this work, we develop an algorithm that converts single-edge and self-loop dynamic CTQWs to the gate model of computation. We use this mapping to introduce an efficient sparse quantum state preparation framework based on dynamic CTQWs. Our approach utilizes combinatorics techniques such as minimal hitting sets, minimum spanning trees, and shortest Hamiltonian paths to reduce the number of controlled gates required to prepare sparse states. We show that our framework encompasses the current state of the art ancilla-free sparse state preparation method by reformulating this method as a CTQW. This CTQW-based framework offers an alternative to the uniformly controlled rotation method used by Qiskit by requiring fewer CX gates when the target state has a polynomial number of non-zero amplitudes.

dynamic continuous time quantum walks↗