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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Large-scale white noise and cosmology

The generation of white noise on large scales is a generic property of the dynamics of physical systems described by local nonlinear partial differential equations. Nonlinearities prevent the small-scale dynamics from being erased by smoothing. Unresolved small-scale dynamics act as an uncorrelated (white or Poissonian) noise (seemingly stochastic but actually deterministic) contribution to large-scale dynamics. This white noise exists even when the dynamics is very nearly linear. In cases where the power spectrum is sub-Poissonian on large scales, this noise will dominate on the largest scale power no matter the amplitude of the inhomogeneities. Such is the case in the standard model of cosmology, where the primordial density power spectrum is expected to have an almost Harrison-Zel’dovich, P [ k ] ∼ k , spectrum on a much broader range of scales than can be observed. Even though linear gravitational evolution dominates nonlinear corrections by a factor of ∼ 10 5 , the nonobservation of white noise on the Hubble scale precludes the extrapolation of this power law below the comoving 1 pc scale. More generally, observation or nonobservation of large-scale white noise provides a powerful probe of the Universe on very small scales in the early Universe. Gravitational radiation, phase transitions, vorticity, and running of the spectral index are all phenomena that can be probed with large-scale white noise. Large-scale white noise is a nonoptional feature of all cosmological models but one which has not heretofore been appreciated.

Barenboim, Gabriela [Valencia U., IFIC; Valencia U↗
DOE OSTI2026

Molecular origin of negative lithium transference in electrolytes with star-shaped multivalent anions

Large-scale molecular dynamics simulations illustrate that highly correlated cation–anion motion leads to negative t 0+ on the order of 1 in lithium electrolytes with star-shaped multivalent anions. Large multivalent anions have gained increasing attention for their potential to improve lithium transference in electrolytes. We employ large-scale molecular dynamics simulations based on the Onsager transport framework to investigate ion transport in a lithium electrolyte with star-shaped multivalent anions. The simulations show that t 0+, the cation transference number with respect to solvent velocity, is negative over a wide range of concentration. This is consistent with experimental data reported previously. The simulation-based Onsager transport coefficients reveal that the magnitudes of the cation–cation, anion–anion, and cation–anion correlations are comparable, a signature of highly correlated motion in the electrolyte. Examination of the cation solvation environment indicates the presence of strong cation–anion association across the entire concentration range, which leads to negative t 0+ on the order of −1. Both simulation and experiment also show that the maximum value of t 0+ reaches 0 when the cation concentration is c + = 0.4 M. This is the concentration at which the anions begin to spatially overlap, and lithium ions serve as dynamic linkers to balance cation–cation and cation–anion correlations. Our results provide molecular-level insights into the origin of transference in multivalent electrolytes.

Fang, Chao↗
DOE OSTI2024

Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics

Large-scale atomistic models for complex polycyclic aromatic hydrocarbon systems help understand the chemical properties and behaviors of complex feedstocks such as coal or petroleum. However, the development and utilization of large-scale models remain limited due to the difficulty in achieving the varied structural characteristics necessary to capture stochastic nature of these feedstocks. Here we demonstrate a systematic workflow to construct stochastic molecular systems from a broad analytical suite: high-resolution transmission electron microscopy (HRTEM), carbon-13 nuclear magnetic resonance spectroscopy ( 13 C NMR), laser desorption ionization mass spectroscopy (LDI-MS), and elemental analysis. We present a model construction and analysis utility of a new Python-based module. We selected one subbituminous and three high-volatile bituminous coals to construct large-scale models (~40,000 atoms). The constructed models were utilized to examine the affinity for solvent extraction (naphthalene or tetralin) and the effect of structural properties (e.g., aromatic cluster size, functional groups, and cross-linking) in reactive molecular dynamics simulations. Complex chemical reactions were monitored with bond order transitions, intermediates formation, and mass distributions. Reactive molecular dynamics simulations suggest a plausible chemical extraction process and products for the complex fossil feedstocks. The results indicated that radical formations with bond breaking of bridging oxygens and carbons were required at high temperatures to facilitate hydrogeneration and extraction of gas molecules from radical-free molecules. We observed that aliphatic chains of tetralin were easily decomposed and combined with radicals to form small size of molecules with aryl bonding, mainly increasing molecules in the 500–1000 Da, while naphthalene had little impact on chemical extraction process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Nonlinear dynamics of small-scale Alfvén waves

Herein we study the nonlinear evolution of very oblique small-scale Alfvén waves with k ⊥ d i ≳1. At these scales, the waves become significantly compressive, unlike in magnetohydrodynamics, due to the Hall term in the equations. We demonstrate that when frequencies are small compared to the ion gyrofrequency and amplitudes are small compared to unity, no new nonlinear interaction appears due to the Hall term alone at the lowest non-trivial order, even when k ⊥ d i ~1. However, at the second non-trivial order, we discover that the Hall physics leads to a slow but resonant nonlinear interaction between co-propagating Alfvén waves, an inherently three-dimensional effect. Including the effects of finite temperature, finite frequency, and electron inertia, the two-fluid Alfvén wave also becomes dispersive once one or more of k ⊥ ρ s , k ⊥ d e , or k ∥ d i becomes significant: for oblique waves at low β as studied here, this can be at a much smaller scale than d i . We show that the timescale for one-dimensional steepening of two-fluid Alfvén waves is only significant at these smaller dispersive scales, and also derive an expression for the amplitude of driven harmonics of a primary wave. Importantly, both new effects are absent in gyrokinetics and other commonly used reduced two-fluid models. Our calculations have relevance for the interpretation of laboratory Alfvén wave experiments, as well as shedding light on the physics of turbulence in the solar corona and inner solar wind, where the dominant nonlinear interaction between counter-propagating waves is suppressed, allowing these new effects to become important.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Dynamics of the O ( 4 ) critical point in QCD: Critical pions and diffusion in model G

We present a detailed study of the finite momentum dynamics of the O ( 4 ) critical point of QCD, which lies in the dynamic universality class of “model G.” The critical scaling of the model is analyzed in multiple dynamical channels. For instance, the finite momentum analysis allows us to precisely extract the pion dispersion curve below the critical point. The pion velocity is in striking agreement with the predictions relation and static universality. The pion damping rate and velocity are both consistent with the dynamical critical exponent ζ = 3 / 2 of model G. Similarly, although the critical amplitude for the diffusion coefficient of the conserved O ( 4 ) charges is small, it is clearly visible both in the restored phase and with finite explicit symmetry breaking, and its dynamical scaling is again consistent with ζ = 3 / 2 . We determine a new set of universal dynamical critical amplitude ratios relating the diffusion coefficient to a suitably defined order parameter relaxation time. We also show that in a finite volume simulation, the chiral condensate diffuses on the coset manifold in a manner consistent with dynamical scaling, and with a diffusion coefficient that is determined by the transport coefficients of hydrodynamic pions. Finally, the amplitude ratios (together with other nonuniversal amplitudes also reported here) compile all relevant information for further studies of model G both in and out of equilibrium. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

The impact of capillary heterogeneity on CO 2 flow and trapping across scales

Capillary heterogeneity has been identified over the last decade as a key control on subsurface CO 2 flow behavior during geological CO 2 sequestration. These heterogeneities can be formed in all sedimentary rocks, ranging from slight variations in the sand grain sizes to extensive sequences of interbedded sands, shales, and limestones. Capillary heterogeneity has been largely, although not entirely, overlooked in subsurface flow modeling because it is assumed to only directly influence fluid redistribution over scales of centimeters to meters. However, even small-scale fluid movements can result in dramatic impacts on the mobility and trapping of the CO 2 over kilometers. Therefore, neglecting capillary heterogeneity at multiple scales could potentially lead to errors in modeling and predicting field-scale plume migration. In this review paper, we aim to provide a consistent overview to (1) establish that capillary heterogeneity can have a major impact on CO 2 plume migration, (2) establish the respective length scales at which capillary heterogeneity matters, and (3) provide guidance for numerical modeling. This review covers pertinent literature and extracts key observations from the core to the field scales. Experimental studies have shown that millimeter-decimeter scale capillary heterogeneity can cause the so-called capillary heterogeneity trapping in addition to pore-scale residual trapping. Even at such a small scale, capillary heterogeneity can already lead to complex upscaled constitutive relationships, such as flow-rate dependent and anisotropic relative permeability, which affects field-scale CO 2 migration even when field-scale heterogeneities are present. Under gravity-dominated flow regimes, centimeter-meter scale capillary heterogeneity can entrap a significant amount of CO 2 at field scale, not just after imbibition but also during drainage. In certain cases, the presence of capillary heterogeneity can even completely stop the vertical movement of the CO 2 plume, hence greatly reducing leakage risks. At meter-kilometer scale, the influence of capillary heterogeneity is more pronounced and can hinder or redirect CO 2 migration in both lateral and vertical directions. The impact of capillary heterogeneity across multiple spatial scales poses a great challenge in modeling CO 2 migration at field scale, because it is practically impossible to build a field-scale earth model with grid blocks at millimeter scale. We recommend a hierarchical modeling approach to address this challenge. At field scale, earth models are built to capture geological features and heterogeneities in high but still practical grid resolutions. For each facies or rock type of the field-scale model, high- resolution meter-scale “conceptual” models are built with millimeter-scale grid blocks to capture representative fine-scale bedding geometries and heterogeneities in various environments of deposition, bridging the gap from subcore scale to the size of a field-scale simulation grid block. Upscaling is then used to preserve the smaller-scale flow dynamics of various rock types in field-scale simulations. Here, future work is needed to (1) refine, improve, and validate the hierarchical modeling approach; (2) build libraries of fine-scale bedding models for facies in various environments of deposition; (3) quantify multiscale capillary heterogeneity effects under subsurface uncertainties; (4) gain learning from different storage formations; and (5) establish best practices that balance accuracy and computational speed.

Capillary heterogeneity↗
DOE OSTI2023

Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Linear cyanide-bridged polymetallic complexes, which undergo photoinduced metal-to-metal charge transfer, represent prototypical systems for studying long-range electron-transfer reactions and understanding the role played by specific solute–solvent interactions in modulating the excited-state dynamics. Here, to tackle this problem, while achieving a statistically meaningful description of the solvent and of its relaxation, one needs a computational approach capable of handling large polynuclear transition-metal complexes, both in their ground and excited states, as well as the ability to follow their dynamics in several environments up to nanosecond time scales. Here, we present a mixed quantum classical approach, which combines large-scale molecular dynamics (MD) simulations based on an accurate quantum mechanically derived force field (QMD-FF) and self-consistent QMD polarized point charges, with IR and UV–vis spectral calculations to model the solvation dynamics and optical properties of a cyano-bridged trinuclear mixed-valence compound (trans-[(NC) 5 Fe III (μ-CN)Ru II (pyridine) 4 (μ-NC)Fe III (CN) 5 ] 4– ). We demonstrate the reliability of the QMD-FF/MD approach in sampling the solute conformational space and capturing the local solute–solvent interactions by comparing the results with higher-level quantum mechanics/molecular mechanics (QM/MM) MD reference data. The IR spectra calculated along the classical MD trajectories in different solvents correctly predict the red shift of the CN stretching band in the aprotic medium (acetonitrile) and the subtle differences measured in water and methanol, respectively. By explicitly including the solvent molecules around the cyanide ligands and calculating the thermal averaged absorption spectra using time-dependent density functional theory calculations within the Tamm–Dancoff approximation, the experimental solvatochromic shift is quantitatively reproduced going from water to methanol, while it is overestimated for acetonitrile. This discrepancy can likely be traced back to the lack of important dispersion interactions between the solvent cyano groups and the pyridine substituents in our micro solvation model. The proposed protocol is applied to the ground state in water, methanol, and acetonitrile and can be flexibly generalized to study excited-state nonequilibrium solvation dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Non-Equilibrium relaxation, aging scaling, and critical depinning dynamics of skyrmions in disordered magnetic films. Final Report

Technical applications of type-II superconductors, especially high-Tc compounds, in external magnetic fields require an effective flux pinning mechanism to reduce Ohmic losses due to flux creep and flow. Naturally abundant point defects, dislocations, and twin boundaries as well as artificially introduced disorder may serve as effective pinning centers for magnetic vortices. The properties of interacting flux lines subject to strong thermal fluctuations and point-like or extended pinning centers have therefore been a major research focus in condensed matter physics, and considerable progress has been achieved in the characterization and mathematical description of the equilibrium phases and non-equilibrium steady states of vortex matter. Detailed studies of the rich phase diagrams that reveal novel glassy states as well as the associated complex dynamical phenomena have in turn enriched the theoretical understanding of condensed matter systems, elucidating specifically the kinetics of elastic objects driven through disordered media and the important role of topological defects such as vortices and dislocations in various materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Damage Dynamics and Problems of Scale for Induced and Triggered Seismicity in Reservoirs

In this report, we present a high-level summary of the research we performed on this grant during the years 2017-2024. It is important to note that several of these years were the years of the COVID pandemic, and our research activities were severely impacted by these events, as were many other groups and investigators. However, we can report that we largely achieved the results we proposed. We also list below the papers published under funding from this grant over all those years.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2021

Dynamic voltage and frequency scaling based on memory channel slack

A processing system scales power to memory and memory channels based on identifying causes of stalls of threads of a wavefront. If the cause is other than an outstanding memory request, the processing system throttles power to the memory to save power. If the stall is due to memory stalls for a subset of the memory channels servicing memory access requests for threads of a wavefront, the processing system adjusts power of the memory channels servicing memory access request for the wavefront based on the subset. By boosting power to the subset of channels, the processing system enables the wavefront to complete processing more quickly, resulting in increased processing speed. Conversely, by throttling power to the remainder of channels, the processing system saves power without affecting processing speed.

Das, Shomit N.↗
DOE OSTI2021

Chain and Segmental Dynamics in Polymer–Nanoparticle Composites with High Nanoparticle Loading

Recent experimental and simulation studies have shown that polymer–nanoparticle (NP) composites (PNCs) with ultra-high NP loading (>50%) exhibit remarkable mechanical properties and dramatic increases in polymer glass-transition temperature, viscosity, and thermal stability compared to the bulk polymer. These deviations in macroscopic properties suggest a slowdown in both segmental and chain-scale polymer dynamics due to confinement. In this work, we examine the polymer conformations and dynamics in these PNCs using molecular dynamics simulations of both unentangled and entangled coarse-grained polymers in random-close-packed NP packings with varying polymer fill fractions. We find that the changes in the polymer dynamics depend on the number of NPs in contact with a polymer segment. Using the number of polymer–NP contacts and different polymer chain conformations as criteria for categorization, we further examine the polymer dynamics at multiple length scales to show the high level of dynamic heterogeneity in PNCs with ultra-high NP loading.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Understanding Interfacial Block Copolymer Structure and Dynamics

Here, block copolymer (BCP) structure and dynamics were studied using small-angle neutron scattering (SANS), neutron spin echo (NSE) spectroscopy, and molecular dynamics (MD) simulations to obtain a fundamental understanding of the impact of an interfacial block on chain dynamics. A glassy block acted as the interface, and the dynamics of a rubbery block was studied. The rubbery block was protonated near the interface in one sample and near the chain end in another sample to observe the interfacial effect on the rubbery polymer. Analysis of the structure and dynamics revealed that the interfacial rubbery block was confined in layered morphologies and exhibited much slower dynamics than the chain-end rubbery block that was dispersed in the rubbery matrix. The interfacial rubbery block showed weaker dynamical relaxation than that at the chain end, and it also had critically important length scale dependence. Dynamical slowing was only observed at length scales significantly larger than the characteristic segmental length, and the disparity between interfacial and chain-end dynamics increased with increasing length.

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

Phase Separation, Capillarity, and Odd-Surface Flows in Chiral Active Matter

Active phase separations evade canonical thermodynamic descriptions and have thus challenged our understanding of coexistence and interfacial phenomena. Considerable progress has been made towards a nonequilibrium theoretical description of these traditionally thermodynamic concepts. Spatial parity symmetry is conspicuously assumed in much of this progress, despite the ubiquity of chirality in experimentally realized systems. Here, in this Letter, we derive a theory for the phase coexistence and interfacial fluctuations of a system that microscopically violates spatial parity. We find suppression of the phase separation as chirality is increased as well as the development of steady-state currents tangential to the interface dividing the phases. These odd flows are irrelevant to stationary interfacial properties, with stability, capillary fluctuations, and surface area minimization determined entirely by the capillary surface tension. Using large-scale Brownian dynamics simulations, we find excellent agreement with our theoretical scaling predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

An Internal Digital Image Correlation Technique for High-Strain Rate Dynamic Experiments

Full-field, quantitative visualization techniques, such as digital image correlation (DIC), have unlocked vast opportunities for experimental mechanics. However, DIC has traditionally been a surface measurement technique, and has not been extended to perform measurements on the interior of specimens for dynamic, full-scale laboratory experiments. This limitation restricts the scope of physics which can be investigated through DIC measurements, especially in the context of heterogeneous materials. The focus of this study is to develop a method for performing internal DIC measurements in dynamic experiments. The aim is to demonstrate its feasibility and accuracy across a range of stresses (up to 650 MPa), strain rates (10 3 - 10 6 s -1 ), and high-strain rate loading conditions (e.g., ramped and shock wave loading). Internal DIC is developed based on the concept of applying a speckle pattern at an inner-plane of a transparent specimen. The high-speed imaging configuration is coupled to the traditional dynamic experimental setups, and is focused on the internal speckle pattern. During the experiment, while the sample deforms dynamically, in-plane, two-dimensional deformations are measured via correlation of the internal speckle pattern. In this study, the viability and accuracy of the internal DIC technique is demonstrated for split-Hopkinson (Kolsky) pressure bar (SHPB) and plate impact experiments. The internal DIC experimental technique is successfully demonstrated in both the SHPB and plate impact experiments. In the SHPB setting, the accuracy of the technique is excellent throughout the deformation regime, with measurement noise of approximately 0.2% strain. In the case of plate impact experiments, the technique performs well, with error and measurement noise of 1% strain. The internal DIC technique has been developed and demonstrated to work well for full-scale dynamic high-strain rate and shock laboratory experiments, and the accuracy is quantified. Here, the technique can aid in investigating the physics and mechanics of the dynamic behavior of materials, including local deformation fields around dynamically loaded material heterogeneities.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Extending the Dynamic Range of Galaxy Outflow Scaling Relations: Massive Compact Galaxies with Extreme Outflows

We investigate galactic winds in the HizEA galaxies, a collection of 46 late-stage galaxy mergers at z = 0.4–0.8, with stellar masses of $\mathrm{log}({M}_{* }/{M}_{\odot })=10.4\mbox{--}11.5$ , star formation rates (SFRs) of 20–500 M ⊙ yr -1 , and ultra-compact (a few 100 pc) central star-forming regions. We measure their gas kinematics using the Mg II λλ 2796,2803 absorption lines in optical spectra from MMT, Magellan, and Keck. We find evidence of outflows in 90% of targets, with maximum outflow velocities of 550–3200 km s -1 . We combine these data with ten samples from the literature to construct scaling relations for outflow velocity versus SFR, star formation surface density (Σ SFR ), M * , and SFR/M * . The HizEA galaxies extend the dynamic range of the scaling relations by a factor of ~2–4 in outflow velocity and an order of magnitude in SFR and Σ SFR . The ensemble scaling relations exhibit strong correlations between outflow velocity, SFR, SFR/R, and Σ SFR , and weaker correlations with M * and SFR/M * . The HizEA galaxies are mild outliers on the SFR and M* scaling relations, but they connect smoothly with more typical star-forming galaxies on plots of outflow velocity versus SFR/R and Σ SFR . These results provide further evidence that the HizEA galaxies' exceptional outflow velocities are a consequence of their extreme star formation conditions rather than hidden black hole activity, and they strengthen previous claims that Σ SFR is one of the most important properties governing the velocities of galactic winds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Autonomous Closed-Loop Experimental Characterization and Dynamic Model Validation of a Scaled Underwater Kite

This paper presents the closed-loop experimental framework and dynamic model validation for a 1/12-scale underwater kite design. The pool-based tow testing framework described herein, which involves a fully actuated, closed-loop controlled kite and flexible tether, significantly expands upon the capabilities of any previously developed open-source framework for experimental underwater kite characterization. Specifically, the framework has allowed for the validation of three closed-loop flight control strategies, along with a critical comparison between dynamic model predictions and experimental results. In this paper, we provide a detailed presentation of the experimental tow system and kite setup, describe the control algorithms implemented and tested, and quantify the level of agreement between our multi-degree-of-freedom kite dynamic model and experimental data. Finally, we also present a sensitivity analysis that helps to identify the most influential parameters to kite performance and further explain the remaining mismatches between the model and data.

42 ENGINEERING↗
DOE OSTI2020

Modeling of Grid-Forming and Grid-Following Inverters for Dynamic Simulation of Large-Scale Distribution Systems

Historically, distribution system planning studies mainly focused on steady state and quasi-steady state analysis, with limited attention paid to dynamic analysis. This paper develops three-phase, electromechanical models for both grid-forming and grid-following inverters, and integrates them into an open source, three-phase distribution network solver, thereby enabling dynamic simulation of large-scale, three-phase unbalanced distribution systems with high penetration of inverter-based DERs. The proposed inverter models are validated against electromagnetic simulation and field test data from the CERTS/AEP microgrid testbed, and simulated in an islanded 5252 node distribution system in the GridLAB-D simulation environment. Simulation verifies the effectiveness of the proposed inverter models for large-scale distribution system analysis. Finally, study results show that compared to traditional grid-following inverters, the high penetration of grid-forming inverters can improve the voltage and frequency stability of islanded distribution systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗