Search NASA⌕ Search

SEARCH · Search NASA

Results for “Dynamical correlation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Real-space local self-motion of protonated and deuterated water

Here, we report on the self-part of the Van Hove correlation function, the correlation function describing the dynamics of a single molecule, of water and deuterated water. The correlation function is determined by transforming inelastic scattering spectra of neutrons or x rays over a wide range of momentum transfer Q and energy transfer E to space R and time t. The short-range diffusivity is estimated from the Van Hove correlation function in the framework of the Gaussian approximation. The diffusivity has been found to be different from the long-range macroscopic diffusivity, providing information about local atomic dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Comprehensive assessment of deep reinforcement learning approaches for economic dispatch in nuclear-driven microgrids

As the electrical grid integrates more variable renewable energy sources such as wind and solar, the demand for distributed and flexible systems to address this increased variability becomes critical. Nuclear-driven microgrids provide a promising solution by offering stable generation to complement intermittent renewables, ensuring grid reliability and operating efficiency. This paper proposes a recurrent deep reinforcement learning framework for optimal economic dispatch in a nuclear-powered microgrid integrating renewable energy sources, small modular reactors, battery storage systems, and balance-of-plant dynamics. A three-agent control architecture is developed, where demand and renewable energy agents act as forecasters, and a reinforcement learning-based dispatch agent performs real-time energy allocation. A nonlinear programming formulation is first used to generate an optimal baseline for benchmarking. The proposed dispatch controller, based on Proximal Policy Optimization enhanced with Long Short-Term Memory networks, exploits temporal correlations in system dynamics by taking advantage of the time series used as inputs to improve policy robustness under uncertainty. Comparative analysis against established deep reinforcement learning methods, including Proximal Policy Optimization with a feedforward architecture, Soft Actor-Critic, and Twin Delayed Deep Deterministic Policy Gradient, demonstrates superior performance. Numerical results indicate that the proposed controller achieves a 0.39% cost reduction relative to the nonlinear programming benchmark and outperforms other learning-based methods by generating additional revenue of up to 0.35%. All reinforcement learning controllers compute dispatch actions in less than 0.3 s, resulting in a computational speedup of more than three orders of magnitude over the nonlinear programming baseline. The findings of this paper highlight their applicability for real-time operation and control in nuclear-integrated microgrids under volatile operating conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Effect of cation distribution on the magnetic and hyperfine behaviour of nanocrystalline Co doped Ni–Zn ferrite (Ni{sub 0.4}Zn{sub 0.4}Co{sub 0.2}Fe{sub 2}O{sub 4})

Highlights: • Cation distribution in tetrahedral and octahedral sites of spinel Ni{sub 0.4}Zn{sub 0.4}Co{sub 0.2}Fe{sub 2}O{sub 4}. • Structural analysis of observed X-ray diffraction pattern using Rietveld method. • Study of hyperfine behaviour using Mössbauer spectroscopy. • Static and dynamic magnetic measurements. • Correlation of cation distributions obtained from Rietveld analysis with the results of magnetic and Mössbauer effect measurements. - Abstract: Nanoparticles of Ni{sub 0.4}Zn{sub 0.4}Co{sub 0.2}Fe{sub 2}O{sub 4} are prepared by a simple co-precipitation method. The as dried sample is heat treated at 400, 500, 600, 700 and 800 °C to obtain different sizes of nanoparticles. The crystallographic phase of the samples is confirmed analyzing observed X-ray diffraction (XRD) by Rietveld method. Hyperfine parameters of the samples are derived from room temperature (RT) Mössbauer spectra of the samples. Magnetic properties of the samples are investigated by static and dynamic hysteresis loops. Different magneto-crystalline parameters are calculated from the variation of magnetization with temperature (M–T curve) under zero field cooled (ZFC) and field cooled (FC) conditions of the as dried sample. The cation distribution estimated from Rietveld analysis are correlated with the results of magnetic and Mössbauer effect measurements. The observed high value of saturation magnetization (72.7 emu/g at RT) of the sample annealed at 800 °C would be interesting for applications in different electromagnetic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Near-field-driven radiative thermal dynamics in aperiodic photonic nanostructures

Harnessing structural correlations in near-field plasmonic and polaritonic systems hold untapped potential for controlling light–matter interactions at the nanoscale. By tuning these correlations, one can reshape mode localization, coupling, and spectral distribution which are properties central to manipulating energy transport and field enhancement in nanophotonic platforms. We exploit Vogel spirals, an aperiodic geometry where a single parameter dictates spatial correlations, to show how correlation strength reshapes the modal spectrum and transient dynamics of near-field coupling. As a proof of concept, we demonstrate that aperiodic configurations outperform both uncorrelated (random) and periodic arrays in controlling near-field radiative heat-transfer dynamics. These results establish deterministic aperiodic order as a powerful platform for tailoring correlated electromagnetic responses in next-generation nanophotonic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations

We present here a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron interactions. The Gutzwiller approach goes beyond the conventional mean-field treatment of the intra-atomic electron repulsion and captures crucial correlation effects such as band narrowing and electron localization. Finally, we use Gutzwiller quantum molecular dynamics to investigate the Mott transition in the liquid phase of a single-band metal and uncover intriguing structural and transport properties of the atoms.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Global triplet potential energy surfaces for the N{sub 2}(X{sup 1}Σ) + O({sup 3}P) → NO(X{sup 2}Π) + N({sup 4}S) reaction

This work presents two global triplet potential energy surfaces (PESs) for the high-energy reaction N{sub 2}(X{sup 1}Σ) + O({sup 3}P) → NO(X{sup 2}Π) + N({sup 4}S)—in particular, for the lowest energy {sup 3}A′ and {sup 3}A″ PESs. In order to obtain the energies needed for fitting analytic surfaces, we carried out multireference configuration interaction (MRCI) calculations based on wave functions obtained from state-averaged complete active space self-consistent field calculations for 2280 geometries for the three lowest {sup 3}A″ states and for 2298 geometries for the three lowest {sup 3}A′ states. The lowest-energy {sup 3}A′ and {sup 3}A″ states at each of these geometries were then improved by applying the dynamically scaled external correlation (DSEC) method to all MRCI points, and the resulting DSEC energies were used for construction of the ground-state PES for each symmetry. The many-body component of the DSEC energies for the three-dimensional {sup 3}A′ and {sup 3}A″ PESs was then least-squares fitted in terms of permutationally invariant polynomials in mixed exponential–Gaussian bond order variables. The global and local minima as well as the transition structures of both the {sup 3}A′ and the {sup 3}A″ analytic PES were explored. In agreement with previous work, we find that the reverse reaction is barrierless on the {sup 3}A″ surface along the minimum energy pathway. However, we have explored several new local minima and transition structures on the {sup 3}A′ PES. Furthermore, based on the newly found minima and transition structures, two independent reaction mechanisms have been illustrated for the reaction path on the {sup 3}A′ PES. The analytic surfaces may be used for dynamics calculations of electronically adiabatic reactive scattering and energy transfer.

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

Real Space Imaging of Spin Stripe Domain Fluctuations in a Complex Oxide

Understanding the formation and dynamics of charge and spin-ordered states in low-dimensional transition metal oxide materials is crucial to understanding unconventional high-temperature superconductivity. La 2-x Sr x NiO 4+δ (LSNO) has attracted much attention due to its interesting spin dynamics. Recent x-ray photon correlation spectroscopy studies have revealed slow dynamics of the spin order (SO) stripes in LSNO. Here, we applied resonant soft x-ray ptychography to map the spatial distribution of the SO stripe domain inhomogeneity in real space. The reconstructed images show the SO domains are spatially anisotropic, in agreement with previous diffraction studies. For the SO stripe domains, it is found that the correlation lengths along different directions are strongly coupled in space. Surprisingly, fluctuations were observed in the real space amplitude signal, rather than the phase or position. Overall, we attribute the observed slow dynamics of the stripe domains in LSNO to thermal fluctuations of the SO domain boundaries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

High-order cumulants and correlation functions near the critical point from molecular dynamics

We present a systematic investigation of particle-number fluctuations in the crossover region near the critical end point of a first-order phase transition using molecular dynamics simulations of the classical Lennard-Jones fluid. We extend our prior studies to third- and fourth-order cumulants in both coordinate- and momentum-space acceptances and integrated correlation functions (factorial cumulants). We find that, even near the critical point, non-Gaussian cumulants equilibrate on timescales comparable to those of the second-order cumulants, but show stronger finite-size effects. The presence of interactions and of the critical point leads to strong deviations of the cumulants from the ideal-gas baseline in coordinate space; these deviations are expected to persist in momentum space in the presence of collective expansion. In particular, the kurtosis becomes strongly negative, κσ 2 ≪ − 1 , on the crossover side of the critical point. However, this signal is significantly diluted once an efficiency cut used to distinguish protons from baryons is applied, leading to |κσ 2 | ≲ 1 even in the presence of the critical point. We discuss our results in the context of ongoing measurements of proton-number cumulants in heavy-ion collisions in RHIC-BES-II.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Multiple dynamic regimes in colloid-polymer dispersions: New insight using X-ray photon correlation spectroscopy

We present an X-ray photon correlation spectros- copy (XPCS) study of dynamic transitions in an anisotropic colloid-polymer dispersion with multiple arrested states. The results provide insight into the mechanism for formation of repulsive glasses, attractive glasses, and networked gels of col- loids with weakly adsorbing polymer chains. In the presence of adsorbing polymer chains, we observe three distinct regimes: a state with slow dynamics consisting of finite particles and clusters, for which interparticle interactions are predominantly repulsive; a second dynamic regime occurring above the satu- ration concentration of added polymer, in which small clusters of nanoparticles form via a short-range depletion attraction; and a third regime above the overlap concentration in which dynamics of clusters are independent of polymer chain length. The observed complex dynamic state diagram is primarily gov- erned by the structural reorganization of a nanoparticle cluster and polymer chains at the nanoparticle-polymer surface and in the concentrated medium, which in turn controls the dynamics of the dispersion

36 MATERIALS SCIENCE↗
DOE OSTI2023

Drought Shifts Sorghum Root Metabolite and Microbiome Profiles and Enriches for Pipecolic Acid

Plant-associated microbial communities shift in composition as a result of environmental perturbations, such as drought. It has been shown that Actinobacteria are enriched in plant roots and rhizospheres during drought stress. However, the correlations between microbiome dynamics and plant response to drought are poorly understood. Here we apply a combination of bacterial community composition analysis and plant metabolite profiling in Sorghum bicolor roots, rhizospheres, and soil during drought and drought recovery to investigate potential contributions of host metabolism to shifts in bacterial composition. Our results provide a detailed view of metabolic shifts across the plant root during drought and show that the response to rewatering differs between root and soil; additionally, we identify drought-responsive metabolites that are highly correlated with the observed changes in Actinobacteria abundance. Furthermore, we find that pipecolic acid is a drought-enriched metabolite in sorghum roots, and that exogenous application of pipecolic acid inhibits root growth. Finally, we show that this activity functions independent of the systemic acquired resistance pathway and has the potential to impact Actinobacterial taxa within the root microbiome.

165 RRNA↗
DOE OSTI2023

Spin-selective photocatalysis and quantum transport using ab initio density-matrix dynamics

The overarching goal of this research program is to quantitatively predict out-of-equilibrium quantum dynamics and transport with electrons and spin degrees of freedom coupled to phonons, photons, defects and liquid environments, specifically targeting spin-selective chemistry. Spin polarized carriers, which can be generated at room temperature by circularly-polarized light, provide unique opportunities for creating new reaction pathways and increasing selectivity towards specific pathways. If realized, this can substantially increase the level of reaction control possible in the field of heterogeneous catalysis. Spin, a quantum mechanical entity without a classical counterpart, requires quantum dynamics. Capturing both coherent and incoherent dynamics and accurate correlation of spins, electrons and phonon environments are essential to quantitative description of generation, relaxation and transport, as well as chemical reaction of spin-polarized carriers in molecules and materials promising for spin-photocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Well-observed dynamics of flaring and peripheral coronal magnetic loops during an M-class limb flare

In this paper, we present a variety of well-observed dynamic behaviors for the flaring and peripheral magnetic loops of the M6.6 class extreme limb flare that occurred on 2011 February 24 (SOL2011-02-24T07:20) from EUV observations by the Atmospheric Imaging Assembly on the Solar Dynamics Observatory and X-ray observations by RHESSI. The flaring loop motion confirms the earlier contraction-expansion picture. We find that the U-shaped trajectory delineated by the X-ray corona source of the flare roughly follows the direction of a filament eruption associated with the flare. Different temperature structures of the coronal source during the contraction and expansion phases strongly suggest different kinds of magnetic reconnection processes. For some peripheral loops, we discover that their dynamics are closely correlated with the filament eruption. During the slow rising to abrupt, fast rising of the filament, overlying peripheral magnetic loops display different responses. Two magnetic loops on the elbow of the active region had a slow descending motion followed by an abrupt successive fast contraction, while magnetic loops on the top of the filament were pushed outward, slowly being inflated for a while and then erupting as a moving front. We show that the filament activation and eruption play a dominant role in determining the dynamics of the overlying peripheral coronal magnetic loops.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Oxazoline derivatives of [17(20)E]-21-norpregnene – inhibitors of CYP17A1 activity and proliferation of prostate carcinoma cells

Nine new oxazolinyl derivatives of [17(20)E]-21-norpregnene, differing in the structure of steroid moiety, were investigated for their potency to inhibit the CYP17A1 catalytic activity, as well as growth and proliferation of LNCaP and PC-3 prostate carcinoma cell lines. The activity of one of the investigated compounds, 2´-{[(E)3β-hydroxyandrost-5-en-17-ylidene]methyl}-4´,5´-dihydro-1´,3´-oxazole (1), was found to be comparable with that of Abiraterone, a known inhibitor of CYP17A1 used for treatment of prostate cancer. A model of the interaction of oxazoline 1 with the active site of CYP17A1 was constructed by the molecular dynamics method. A correlation was found between the structure and the biological activity in the series of [17(20)E]-21-norpregnene oxazolinyl derivatives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi 2 Te 3 : an ab initio study

Bismuth telluride (Bi 2 Te 3 ) has garnered significant interest in thermoelectric applications and three-dimensional topological insulators due to its unique electronic, transport, and thermal properties. Bi 2 Te 3 and Sb 2 Te 3 chalcogenide compounds have the same crystal structure. While Sb 2 Te 3 has been shown to be a prototypical phase change memory (PCM) compound along the pseudobinary tie-line of Ge-Sb-Te alloys, whether Bi 2 Te 3 can also exhibit PCM functionality is still not well established. In this work, a systematic study on the structural, dynamical, and electronic properties of amorphous Bi 2 Te 3 during the quenching process has been performed by using ab initio molecular dynamics simulations. Pair correlation function, coordination number, bond-angle distribution functions, and a novel atomistic cluster alignment method are used to explore the structural characteristics of Bi 2 Te 3 as a function of temperature. Our study shows that there are many distorted octahedral clusters in amorphous Bi 2 Te 3 . In comparison with the local structures in Sb 2 Te 3 , we found that the degree of distortion of the octahedrons in the Bi 2 Te 3 system is smaller than that in Sb 2 Te 3 system. Moreover, the changes in the dynamical properties of Bi 2 Te 3 from liquid to glassy state are also explored. The approximate range of liquid-to-glass transition temperature is determined to be between 673 and 723 K. The electronic properties of Bi2Te 3 and Sb 2 Te 3 are also analysed by density-of-states and Bader charge calculations, both of them in glass state are semiconductors. Our studies provide useful insights into the local structure and dynamical properties of Bi 2 Te 3 at the atomistic level during the fast cooling process, and suggest that the compound can be a candidate for PCM materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

High-resolution Velocity Fields of Low-mass Disk Galaxies. I. CO Observations

This paper is the first in a series whose aim is to examine the relative distributions of dark and baryonic matter as a function of star formation history in a representative sample of low-mass disk galaxies. In this paper, we present high-resolution {sup 12}CO(J=1→0) interferometry for a sample of 26 nearby dwarf galaxies that were obtained from the Combined Array for Research in Millimeter-wave Astronomy (CARMA). Among these 26 galaxies, 14 have good CO detections, including 6 galaxies previously detected in single-dish CO measurements and 8 newly detected ones. We find a linear correlation between the CO flux and the mid- and far-IR flux from the WISE and IRAS catalogs. Compared to the far-IR flux, the mid-IR flux may be a better indication of whether a galaxy contains sufficient CO for detection at the level of instrument sensitivity of CARMA. This correlation might prove to be useful in future studies to help choosing other CO targets for observation. The median molecular mass (including helium) of our galaxies is 2.8×10{sup 8} M{sub ⊙}, which is consistent with past observations for dwarf galaxies. The molecular content is weakly correlated with the dynamical mass, r-band luminosity and size of the galaxies. The median ratios of molecular mass versus dynamical mass and molecular mass versus r-band luminosity are M{sub mol}/M{sub dyn}≈0.035 and M{sub mol}/L{sub r}≈0.078 M{sub ⊙}/L{sub r,⊙}, respectively, which are also consistent with past observations for dwarf galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

In-situ determination of moisture- and temperature-driven deflection of an encapsulated Si photovoltaic cell

Module reliability and service lifetime are critical factors in improving photovoltaic system performance and reducing the levelized cost of electricity (LCOE). Soldering and lamination of the cell impart residual stresses that persist over time and superimpose additional loads during operation. This paper demonstrates the use of X-ray Topography (XRT) to image in-situ the dynamic response of a glass/backsheet mini-module upon drying at elevated temperature after saturation at humidity levels compatible with accelerated testing. The local water content in the encapsulant is also determined in-situ over time via Water Reflectometric Detection (WaRD), with diffusion of water in the front (glass side) and rear (backsheet side) resolved. As water diffuses out from the back of the glass/backsheet module, the cell curves towards the backsheet concomitantly. Here we find that the cell edges deflect 40μm out-of-plane with respect to its center while the encapsulant dries, compared to ~100 μm deflection when heating from 25°C to 85°C. The local cell deflections (changes in cell orientation) are correlated with the dynamic loss of water in the backside encapsulant. We conclude that the observed cell deflections are the result of hygroscopic stress induced by the encapsulant upon moisture outdiffusion. Therefore, the cell experiences a continually changing stress state and curvature dependent on local humidity and temperature. Depending on cell architecture and interconnection, this “breathing” mode of the cell may induce wear out and fatigue of the interconnects, affect the electrical connection of cracked pieces or cause failure near the interconnected edges of two cells.

14 SOLAR ENERGY↗
NASA NTRS2000

Convergent properties of vestibular-related brain stem neurons in the gerbil

Three classes of vestibular-related neurons were found in and near the prepositus and medial vestibular nuclei of alert or decerebrate gerbils, those responding to: horizontal translational motion, horizontal head rotation, or both. Their distribution ratios were 1:2:2, respectively. Many cells responsive to translational motion exhibited spatiotemporal characteristics with both response gain and phase varying as a function of the stimulus vector angle. Rotationally sensitive neurons were distributed as Type I, II, or III responses (sensitive to ipsilateral, contralateral, or both directions, respectively) in the ratios of 4:6:1. Four tested factors shaped the response dynamics of the sampled neurons: canal-otolith convergence, oculomotor-related activity, rotational Type (I or II), and the phase of the maximum response. Type I nonconvergent cells displayed increasing gains with increasing rotational stimulus frequency (0.1-2.0 Hz, 60 degrees /s), whereas Type II neurons with convergent inputs had response gains that markedly decreased with increasing translational stimulus frequency (0.25-2.0 Hz, +/-0.1 g). Type I convergent and Type II nonconvergent neurons exhibited essentially flat gains across the stimulus frequency range. Oculomotor-related activity was noted in 30% of the cells across all functional types, appearing as burst/pause discharge patterns related to the fast phase of nystagmus during head rotation. Oculomotor-related activity was correlated with enhanced dynamic range compared with the same category that had no oculomotor-related response. Finally, responses that were in-phase with head velocity during rotation exhibited greater gains with stimulus frequency increments than neurons with out-of-phase responses. In contrast, for translational motion, neurons out of phase with head acceleration exhibited low-pass characteristics, whereas in-phase neurons did not. Data from decerebrate preparations revealed that although similar response types could be detected, the sampled cells generally had lower background discharge rates, on average one-third lower response gains, and convergent properties that differed from those found in the alert animals. On the basis of the dynamic response of identified cell types, we propose a pair of models in which inhibitory input from vestibular-related neurons converges on oculomotor neurons with excitatory inputs from the vestibular nuclei. Simple signal convergence and combinations of different types of vestibular labyrinth information can enrich the dynamic characteristics of the rotational and translational vestibuloocular responses.

Non-NASA Center↗
DOE OSTI2025

Predicting nonequilibrium Green’s function dynamics and photoemission spectra via nonlinear integral operator learning

Understanding the dynamics of nonequilibrium quantum many-body systems is an important research topic in a wide range of fields across condensed matter physics, quantum optics, and high-energy physics. However, numerical studies of large-scale nonequilibrium phenomena in realistic materials face serious challenges due to intrinsic high-dimensionality of quantum many-body problems and the absence of time-invariance. The nonequilibrium properties of many-body systems can be described by the dynamics of the correlator, or the Green's function of the system, whose time evolution is given by a high-dimensional system of integro-differential equations, known as the Kadanoff–Baym equations (KBEs). The time-convolution term in KBEs, which needs to be recalculated at each time step, makes it difficult to perform long-time numerical simulation. In this paper, we develop an operator-learning framework based on recurrent neural networks (RNNs) to address this challenge. We utilize RNNs to learn the nonlinear mapping between Green's functions and convolution integrals in KBEs. By using the learned operators as a surrogate model in the KBE solver, we obtain a general machine-learning scheme for predicting the dynamics of nonequilibrium Green's functions. Besides significant savings per each time step, the new methodology reduces the temporal computational complexity from $O(N_t^3)$ to $O(N_t)$ where N t is the number of steps taken in a simulation, thereby making it possible to study large many-body problems which are currently infeasible with conventional KBE solvers. Through various numerical examples, we demonstrate the effectiveness of the operator-learning based approach in providing accurate predictions of physical observables such as the reduced density matrix and time-resolved photoemission spectra. Moreover, our framework exhibits clear numerical convergence and can be easily parallelized, thereby facilitating many possible further developments and applications.

97 MATHEMATICS AND COMPUTING↗