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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

Physics-Informed Sparse Gaussian Process for Probabilistic Stability Analysis of Large-Scale Power System with Dynamic PVs and Loads

This work proposes a physics-informed sparse Gaussian process (SGP) for probabilistic stability assessment of large-scale power systems in the presence of uncertain dynamic PVs and loads. The differential and algebraic equations considering uncertainties from dynamic PVs and loads are reformulated to a nonlinear mapping relationship that allows the application of SGP. Thanks to the nonparametric characteristic of Gaussian process, the proposed framework does not require distributions of uncertain inputs and this distinguishes it from existing approaches. As the original Gaussian process is not scalable to large-scale systems with high dimensional uncertain inputs, this paper develops the SGP with a stochastic variational inference technique. It leads to approximately two orders of complex reduction. A data pre-processing step is also introduced to tackle the coexistence of stable and unstable cases by sample clustering and constructing separate SGPs. The probabilistic transient stability index is analyzed to assess system stability under different uncertain dynamics loads and PVs. Comparisons are performed with the sampling-based, the polynomial chaos expansion-based, and traditional Gaussian process-based methods on the modified IEEE 118-bus and Texas 2000-bus systems under various scenarios, including different levels of uncertainties and the existence of nonlinear correlations among dynamic PVs. The impacts of data quality and quantity issues are also investigated. It is shown that the proposed SGP achieves significantly improved computational efficiency while maintaining high accuracy with a limited number of data.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Spatially heterogeneous dynamics in a metallic glass forming liquid imaged by electron correlation microscopy

Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of crystals from the liquid. In this work, we report direct experimental visualization of the spatially heterogeneous dynamics as a function of temperature in the supercooled liquid state of a Pt-based metallic glass, using electron correlation microscopy with sub-nanometer resolution. An experimental four-point space-time correlation function demonstrates a growing dynamic correlation length, ξ, upon cooling of the liquid toward the glass transition temperature. ξ as a function of the relaxation time τ are in good agreement with Adam-Gibbs theory, inhomogeneous mode-coupling theory and random first-order transition theory of the glass transition. The same experiments demonstrate the existence of a nanometer thickness near-surface layer with order of magnitude shorter relaxation time than inside the bulk.

42 ENGINEERING↗

Dynamical Scaling as a Signature of Multiple Phase Competition in Yb 2⁢ Ti 2 ⁢O 7

Yb 2 ⁢Ti 2 ⁢O 7 is a celebrated example of a pyrochlore magnet with highly frustrated, anisotropic exchange interactions. To date, attention has largely focused on its unusual, static properties, many of which can be understood as coming from the competition between different types of magnetic order. Here, in this work, we use inelastic neutron scattering with exceptionally high energy resolution to explore the dynamical properties of Yb 2 ⁢Ti 2 ⁢O 7 . We find that spin correlations exhibit dynamical scaling, analogous to behavior found near to a quantum critical point. We show that the observed scaling collapse can be explained within a phenomenological theory of multiple-phase competition, and confirm that a scaling collapse is also seen in semiclassical simulations of a microscopic model of Yb 2 ⁢Ti 2 ⁢O 7 . These results suggest that dynamical scaling may be general to systems with competing ground states.

74 ATOMIC AND MOLECULAR PHYSICS↗

Perturbative universal state-selective correction for state-specific multi-reference coupled cluster methods

The implementation details of the universal state-selective (USS) multi-reference coupled cluster (MRCC) formalism with singles and doubles (USS(2)) are discussed on the example of several benchmark systems. We demonstrate that the USS(2) formalism is capable of improving accuracies of state specific multi-reference coupled-cluster (MRCC) methods based on the Brillouin-Wigner and Mukherjee’s sufficiency conditions. Additionally, it is shown that the USS(2) approach significantly alleviates problems associated with the lack of invariance of MRCC theories upon the rotation of active orbitals. We also discuss the perturbative USS(2) formulations that significantly reduce numerical overhead of the full USS(2) method.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Rectified Rotational Dynamics of Mobile Inclusions in Two-Dimensional Active Nematics

We investigate the dynamics of mobile inclusions embedded in 2D active nematics. The interplay between the inclusion shape, boundary-induced nematic order, and autonomous flows powers the inclusion motion. Disks and achiral gears exhibit unbiased rotational motion, but with distinct dynamics. In comparison, chiral gear-shaped inclusions exhibit long-term rectified rotation, which is correlated with dynamics and polarization of nearby +1/2 topological defects. Furthermore, the chirality of defect polarities and the active nematic texture around the inclusion correlate with the inclusion’s instantaneous rotation rate. Inclusions provide a promising tool for probing the rheological properties of active nematics and extracting ordered motion from their inherently chaotic motion.

36 MATERIALS SCIENCE↗

Quantum-classical hybrid algorithm for the simulation of all-electron correlation

While chemical systems containing hundreds to thousands of electrons remain beyond the reach of quantum devices, hybrid quantum-classical algorithms present a promising pathway toward a quantum advantage. Hybrid algorithms treat the exponentially scaling part of the calculation-the static correlation-on the quantum computer and the non-exponentially scaling part-the dynamic correlation-on the classical computer. While a variety of algorithms have been proposed, the dependence of many methods on the total wave function limits the development of easy-to-use classical post-processing implementations. Here, we present a novel combination of quantum and classical algorithms, which computes the all-electron energy of a strongly correlated molecular system on the classical computer from the 2-electron reduced density matrix (2-RDM) evaluated on the quantum device. Significantly, we circumvent the wave function in the all-electron calculations by using density matrix methods that only require input of the statically correlated 2-RDM. Although the algorithm is completely general, we test it with two classical density matrix methods, the anti-Hermitian contracted Schrödinger equation (ACSE) and multiconfiguration pair-density functional theories, using the recently developed quantum ACSE method for simulating the statically correlated 2-RDM. Furthermore, we obtain experimental accuracy for the relative energies of all three benzyne isomers and thereby demonstrate the ability of the developed algorithm to achieve chemically relevant and accurate results on noisy intermediate-scale quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Impact of Ion–Ion Correlated Motion on Salt Transport in Solvated Ion Exchange Membranes

The influence of dynamical ion-ion correlations and ion pairing on salt transport in ion exchange membranes remain poorly understood. In this study, we use the framework of Onsager transport coefficients within atomistic molecular dynamics sim- ulations to study the impact of ion-ion correlated motion on salt transport in hydrated polystyrene sulfonate membranes and compare with the results from aqueous salt so- lutions. At sufficiently high salt concentrations, cation-anion dynamical correlations exert a significant influence on both salt diffusivities and conductivities. Anion-anion distinct correlations, arising from the imbalance between the concentration of free (mo- bile) cations and anions, and the retarding effect of the fixed charge groups on cations, proves to be an additional important feature for polymer membranes. Furthermore, our results demonstrate that dynamical correlations should become an important consideration in experimental measurements of salt diffusivities and conductivities for non-dilute salt solutions in polymer membranes.

36 MATERIALS SCIENCE↗

A statistical approach to analyzing domain dynamics in ferroelectric crystals using X-ray photon correlation spectroscopy

Ferroelectric materials exhibit strong electromechanical coupling, largely influenced by their domain structures. Numerous microstructural studies indicate that smaller domains with higher domain wall density generally enhance domain wall motion, although some inconsistencies have been reported. In this work, we use X-ray photon correlation spectroscopy (XPCS) to probe dynamic response in Pb(Mg 1/3 Nb 2/3 )O 3 -29PbTiO 3 (PMN-29PT) single crystals under applied electric fields. We introduce a two-field correlation approach, adapted from conventional two-time correlation to quantify dynamics. Statistical analysis reveals that both [001]-oriented direct current (DC) and alternating current (AC) poled samples show Poisson-like behavior within specific electric field regions. The DC-poled samples exhibit more frequent domain wall jump events but with smaller amount of decorrelation per jump event, whereas the AC-poled samples show fewer jump events with larger decorrelation per jump event. This observation aligns with the prevalence of 109° domain walls in the AC-poled samples, which contribute to more domain wall motion. These findings provide experimental evidence of collective domain wall motion and establish a direct connection between mesoscale dynamics and electromechanical response.

36 MATERIALS SCIENCE↗

Water Dynamics in Nanoporous Silica: Ultrafast Vibrational Spectroscopy and Molecular Dynamics Simulations

Nanoporous silica materials are important in catalysis, energy, and materials applications in which water is an essential component. System performance is intimately connected to the water dynamics occurring in the confined environment. However, the dynamics and associated structures of water in nanoporous silica have proven challenging to measure and predict. Here, confined water dynamics are examined via the ultrafast infrared spectroscopy of selenocyanate (SeCN – ) dissolved in the hydrated ~2.4 nm silica mesopores of MCM41. Polarization selective pump–probe and two-dimensional infrared measurements on the CN stretching mode of SeCN – are used to probe the effect of confinement on orientational relaxation and spectral diffusion dynamics. Here, the dynamics of SeCN – provide information on the surrounding water hydrogen bond dynamics. The long CN stretch lifetime (~36 ps), relative to the water hydroxyl stretch (<2 ps), significantly extends the time scales that can be accessed. Complete orientational relaxation (C 2 (t), orientational correlation function) and spectral diffusion (C ω (t), frequency–frequency correlation function) dynamics are presented and compared to the simulated time correlation functions in a model silica pore of the same size. A slow decay component not present in the bulk liquid is observed in both experiments, indicating that the hydrogen bond dynamics are significantly altered by confinement. The simulations reveal a qualitative difference in the functional dependence of C 2 (t;d) and C ω (t;d) on d, the distance from the interface. The former becomes exponentially faster with distance while the latter makes an abrupt transition from slower to faster dynamics midway between the surface and pore center, d ≅ 6 Å.

14 SOLAR ENERGY↗

Resolving pseudosymmetry in γ-TiAl using cross-correlation electron backscatter diffraction with dynamically simulated reference patterns

Pseudosymmetry is a phenomenon that occurs when grains with different lattice parameters produce nearly identical diffraction patterns such that conventional electron backscatter diffraction (EBSD) techniques are unable to unambiguously differentiate the lattice orientations. This commonly occurs in materials with near-unity tetragonality, such as γ-TiAl. The current study uses cross-correlation EBSD to resolve pseudosymmetry in γ-TiAl. Three dynamically simulated reference patterns are generated for each point in the scan, one for each of the three potential pseudosymmetric orientations, which are subsequently correlated with the original pattern using six different methods in order to identify the correct orientation. The methods are first applied to a scan of dynamically simulated patterns, which is used to evaluate the sensitivity of the method to pattern resolution, pattern noise and pattern center error. It was determined that all six methods were 100% successful up to about 13 µm of pattern center error and pattern resolutions of about 80 × 80 pixels, and hence the methods were applied to an experimental sample of lamellar γ-TiAl. A hybrid combination of two of the methods was shown to successfully select the correct pseudosymmetry for about 96% of the points in the scan, improving upon the 70% accuracy of the Hough-based methods for the current study and 90% accuracy for previous studies resolving pseudosymmetry in lamellar γ-TiAl.

36 MATERIALS SCIENCE↗

From Anderson localization on random regular graphs to many-body localization

Highlights: • Anderson transition from ergodicity to localization on random regular graphs (RRG). • Analytical, pool method, and exact-diagonalization study of correlations on RRG. • Many-body localization (MBL) to ergodicity transition: quantum dots and spin chains. • Dynamical eigenstate correlation functions in RRG and MBL problems. • Anderson localization on RRG as a toy model for MBL. The article reviews the physics of Anderson localization on random regular graphs (RRG) and its connections to many-body localization (MBL) in disordered interacting systems. Properties of eigenstate and energy level correlations in delocalized and localized phases, as well at criticality, are discussed. In the many-body part, models with short-range and power-law interactions are considered, as well as the quantum-dot model representing the limit of the “most long-range” interaction. Central themes – which are common to the RRG and MBL problems – include ergodicity of the delocalized phase, localized character of the critical point, strong finite-size effects, and fractal scaling of eigenstate correlations in the localized phase.

36 MATERIALS SCIENCE↗

Variations in annual water-energy balance and their correlations with vegetation and soil moisture dynamics: A case study in the Wei River Basin, China

It is of importance to investigate watershed water-energy balance variations and to explore their correlations with vegetation and soil moisture dynamics, which helps better understand the interplays between underlying surface dynamics and the terrestrial water cycle. The heuristic segmentation method was adopted to identify change points in the parameter to series in Fu's equation belonging to the Budyko framework in the Wei River Basin (WRB) and its sub-basins aiming to examine the validity of stationary assumptions. Additionally, the cross wavelet analysis was applied to explore the correlations between vegetation and soil moisture dynamics and to variations. Results indicated that (1) the omega variations in the WRB are significant, with some change points identified except for the sub-basin above Zhangjiashan, implying that the stationarity of omega series in the WRB is invalid except for the sub-basin above Zhangjiashan; (2) the correlations between soil moisture series and to series are weaker than those between Normalized Difference Vegetation Index (NDVI) series and omega series; (3) vegetation dynamics show significantly negative correlations with omega variations in 1983-2003 with a 4-8 year signal in the whole WRB, and both vegetation and soil moisture dynamics exert strong impacts on the parameter omega changes. This study helps understanding the interactions between underlying land surface dynamics and watershed water-energy balance. (C) 2017 Elsevier B.V. All rights reserved.

54 ENVIRONMENTAL SCIENCES↗

Development of an experimental space station model for structural dynamics research

Design, analysis, and testing of an experimental space station scale model is presented. The model contains hardware components with dynamic characteristics similar to those expected for other large space structures. Validation of analysis models is achieved through correlation with dynamic tests of hardware components and representative assembly configurations. A component mode synthesis analysis method is examined through comparisons with results from fully mated system models. Selection of input requirements for accurate component synthesis analysis predictions are assessed.

Mcgowan, Paul E.↗

A study of magnetosphere dynamics during auroral electrojet events by observations of energetic electron intensity changes at synchronous orbit

The central theme of the considered investigation is the surprising detailed correlation between dynamical changes in electron directional intensity measurements at synchronous orbit and the auroral electrojet currents in the polar ionosphere. The statistical study reported has been carried out following the discovery by Erickson and Winckler (1973) of a close relationship between the time profiles of auroral electrojet intensifications and electron intensity decreases observed in the pre-midnight sector at synchronous orbit. The electron data used in the study were obtained during 1967 and 1968 by the University of Minnesota magnetic spectrometer carried onboard ATSl.

Erickson, K. N.↗

AI-NERD: Elucidation of relaxation dynamics beyond equilibrium through AI-informed X-ray photon correlation spectroscopy

Abstract Understanding and interpreting dynamics of functional materials in situ is a grand challenge in physics and materials science due to the difficulty of experimentally probing materials at varied length and time scales. X-ray photon correlation spectroscopy (XPCS) is uniquely well-suited for characterizing materials dynamics over wide-ranging time scales. However, spatial and temporal heterogeneity in material behavior can make interpretation of experimental XPCS data difficult. In this work, we have developed an unsupervised deep learning (DL) framework for automated classification of relaxation dynamics from experimental data without requiring any prior physical knowledge of the system. We demonstrate how this method can be used to accelerate exploration of large datasets to identify samples of interest, and we apply this approach to directly correlate microscopic dynamics with macroscopic properties of a model system. Importantly, this DL framework is material and process agnostic, marking a concrete step towards autonomous materials discovery.

36 MATERIALS SCIENCE↗

Ultrafast nano-imaging and nano-spectroscopy

Ultrafast pump–probe nano-imaging combines scanning probe-based optical near-field microscopy with ultrafast spectroscopy to enable imaging with deep sub-wavelength spatial resolution, femtosecond temporal resolution and simultaneous spectral resolution. Ultrafast nano-imaging has gained increased attention for its ability to provide far-from-equilibrium excitation and excited-state contrast. With coherent and nonlinear probing, coupled electron, spin and lattice dynamics on elementary timescale and length scale can be resolved. Through nano-movies, ultrafast nano-imaging visualizes correlated quantum dynamics underlying the properties of solid-state materials, semiconductors, molecular electronic, photonic, photovoltaic and other functional materials. With nanometre spatial resolution, this method probes elementary dynamic processes across multiple length scales that are otherwise obscured in conventional ultrafast spectroscopy in which heterogeneities are spatially averaged. Furthermore, this Primer describes the theoretical background and experimental implementation of ultrafast nano-imaging; signal interpretation and modelling; representative examples and a perspective for the future development of the field.

Microscopy↗

Density correlations and transport in models of many‐body localization

We present a review of recent theoretical results concerning the many‐body localization (MBL) phenomenon, with the emphasis on dynamical density correlations and transport quantities. They are shown to be closely related, providing a comprehensive description of the ergodic‐to‐nonergodic transition, consistent with experimental findings. While the focus is set mostly on the one‐dimensional model of interacting spinless fermions, we also present evidence for the absence of full MBL in the one‐dimensional Hubbard model and for the density‐wave decay induced by the inter‐chain coupling. image

Prelovšek, P.↗

Quasi-two-dimensional spin correlations in the triangular lattice bilayer spin glass LuCoGaO 4

Here we present a single-crystal time-of-flight neutron scattering study of the static and dynamic spin correlations in LuCoGaO 4 , a quasi-two-dimensional dilute triangular lattice antiferromagnetic spin-glass material. This system is based on Co 2+ ions that are randomly distributed on triangular bilayers within the YbFe 2 O 4 type, hexagonal crystal structure. Antiferromagnetic short-range two-dimensional correlations at wave vectors Q = (1/3,1/3, L) develop within the bilayers at temperatures as high as |Θ CW | ~100 K and extend over roughly five unit cells at temperatures below T g = 19 K. These two-dimensional static correlations are observed as diffuse rods of neutron scattering intensity along c * and display a continuous spin freezing process in their energy dependence. Aside from exhibiting these typical spin-glass characteristics, this insulating material reveals a novel gapped magnetic resonant spin excitation at ΔE ~12 meV localized around Q = (1 / 3, 1 / 3,L) . The temperature dependence of the spin gap associated with this two-dimensional excitation correlates with the evolution of the static correlations into the spin-glass state ground state. Lastly, we associate it with the effect of the staggered exchange field acting on the S eff = 1/2 Ising-like doublet of the Co 2+ moments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗