Search NASA⌕ Search

SEARCH · Search NASA

Results for “large deviations”

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 19 records

Large Deviations Anomaly Detection (LAD) for collection of multivariate time series data: Applications to COVID-19 data

Time series anomaly detection is frequently used to identify extreme behaviors within a single time series. Identifying extreme trends in relation to a collection of other time series, on the other hand, is frequently of significant interest, such as in public health policy, social justice, and pandemic propagation. Using concepts from large deviations theory , we propose an algorithm that can scale to large collections of time series data. This paper expands on the LAD algorithm presented in Guggilam et al. (2022). The proposed algorithm is an online anomaly detection method for identifying anomalies in a collection of multivariate time series that takes advantage of the algorithm’s ability to scale to high-dimensional data. We show how the proposed Large Deviations Anomaly Detection (LAD) algorithm can be used to identify regions with anomalous trends in COVID-19 cases, deaths, biweekly growth rates, vaccinations, and fatality rates. Several of the observed anomalous trends are associated with regions that have demonstrated poor response to the COVID pandemic.

97 MATHEMATICS AND COMPUTING↗

Large deviations of ionic currents in dilute electrolytes

Here, we evaluate the exponentially rare fluctuations of the ionic current for a dilute electrolyte by means of macroscopic fluctuation theory. We consider the fluctuating hydrodynamics of a fluid electrolyte described by a stochastic Poisson–Nernst–Planck equation. We derive the Euler–Lagrange equations that dictate the optimal concentration profiles of ions conditioned on exhibiting a given current, whose form determines the likelihood of that current in the long-time limit. For a symmetric electrolyte under small applied voltages, number density fluctuations are small, and ionic current fluctuations are Gaussian with a variance determined by the Nernst–Einstein conductivity. Under large applied potentials, the ionic current distribution is generically non-Gaussian. Its structure is constrained thermodynamically by Gallavotti–Cohen symmetry and the thermodynamic uncertainty principle.

Farhadi, Jafar [University of California, Berkeley↗

Large Angle Deviation in Grid-Following IBRs Upon Grid Voltage Dip

In the 2021 Texas Odessa large-scale solar PV tripping events, phase-locked-loop (PLL) loss of synchronism is identified as a major cause of solar PV tripping. When solar PVs detected a large phase angle deviation (e.g., 10 degrees), tripping commands were initiated. Here, the large phase angle deviation was triggered by a transmission line fault 200 miles away, which in turn led to approximately 30% voltage drop in the 345-kV system. This paper offers a plausible reason why grid-following inverter-based resources (IBRs) may experience a large angle deviation upon grid voltage dip. Critical operating conditions contributing to such phenomena are identified via analysis and their effects are demonstrated using electromagnetic transient (EMT) simulation. Furthermore, the effect of converter control, e.g., grid-following control vs. grid-forming control, is examined. It is found from EMT simulation results that frequency and voltage control are helpful in mitigating angle deviation. Furthermore, linear block diagrams are derived to examine why frequency control can effectively suppress large angle deviation.

14 SOLAR ENERGY↗

Speed of Sound Measurements of R-1130(E) and an Azeotropic Blend of R-1336mzz(Z)/1130(E)

Sound speed data measured using a dual-path pulse-echo instrument are reported for pure trans-1,2-dichloroethene (R-1130(E)) and an azeotropic blend of cis-1,1,1,4,4,4-hexafluorobutene (R-1336mzz(Z)) and R-1130(E) with a composition of 74.8 mass % R-1336mzz(Z) with the balance being R-1130(E). The azeotropic blend of R-1336mzz(Z)/1130(E) is classified as R-514A in ANSI/ASHRAE standard 34. Liquid phase speed of sound data are reported from just above the saturation pressure of pure R-1130(E) or the bubble point pressure of R-514A to a maximum pressure of 26.7 MPa. The relative combined expanded uncertainty in the speed of sound varies from 0.032 % to 0.148 % with the greatest deviations occurring at the lowest sound speeds. At present, no reference Helmholtz-energy-explicit equation of state (EOS) is available for R-1130(E). Therefore, the reported data for pure R-1130(E) are compared to an extended corresponding states (ECS) model. Deviations between the pure R-1130(E) sound speed data and the ECS model were found to be consistently negative ranging between − 4.1 % and − 3.5 %. The R-514A data are compared to a multifluid model inclusive of the established reference Helmholtz-energy-explicit EOS for R-1336mzz(Z) and ECS model for R-1130(E) with estimated binary interaction parameters. Deviations between the experimental speed of sound data and the multifluid model were also found to be consistently negative. However, deviations from the multifluid model were found to be as great as − 17.1 %. The large deviations from the ECS model and multifluid model underscore the need for a robust Helmholtz-energy-explicit EOS for R-1130(E).

42 ENGINEERING↗

Evidence of Mixed Scaling for Mean Profile Similarity in the Stable Atmospheric Surface Layer

A new mixed scaling parameter Z = z/(Lh)1/2 is proposed for similarity in the stable atmospheric surface layer, where z is the height, L is the Obukhov length, and h is the boundary layer depth. In comparison with the parameter ζ = z/L from Monin–Obukhov similarity theory (MOST), the new parameter Z leads to improved mean profile similarity for wind speed and air temperature in large-eddy simulations. It also yields the same linear similarity relation for CASES-99 field measurements, including in the strongly stable (but still turbulent) regime where large deviations from MOST are observed. Results further suggest that similarity for turbulent energy dissipation rate depends on both Z and ζ. The proposed mixed scaling of Z and relevance of h can be explained by physical arguments related to the limit of z-less stratification that is reached asymptotically above the surface layer. The presented evidence and fitted similarity relations are promising, but the results and arguments are limited to a small sample of idealized stationary stable boundary layers. Here, corroboration is needed from independent datasets and analyses, including for complex and transient conditions not tested here.

54 ENVIRONMENTAL SCIENCES↗

Complete resolution across the neodymium/samarium isotopic envelope with a liquid sampling‐atmospheric pressure glow discharge — Orbitrap mass spectrometer

Rationale Nd and Sm isotope ratios play an important role in geological dating and as nuclear forensic signatures; however, the overlap of the respective 144, 148, 150 Nd/Sm isobars requires prior separations to be performed before analysis on typical MS platforms. The work presented here overcomes these isobaric interferences using ultrahigh‐mass resolution to alleviate interference without prior chemical separations. Methods A liquid sampling‐atmospheric pressure glow discharge ion source was coupled to a standard, QExactive Focus Orbitrap mass spectrometer, providing a mass resolution of ~80 k. A Spectroswiss FTMS booster X2 data acquisition package was used to collect extended transients, providing much higher mass resolution; ~230 k and ~600 k are employed here for Nd and Sm isotopes. Results While the standard Orbitrap resolution is far greater than typical “atomic” MS platforms, it was insufficient to alleviate all isobars. The use of a resolution of ~230 k resulted in baseline separation across the entire isotopic envelope for both Nd and Sm. Isotope ratios obtained from Nd:Sm mixtures using high‐resolution were equivalent to those found for individual‐element solutions, while isotope ratios obtained at a resolution of ~80 k (standard for the OEM data system) showed large deviations. Conclusions Use of ultrahigh‐resolution is an attractive alternative to extensive chemical separations to alleviate severe isobaric interferences. Sufficient mass resolution greatly reduces/eliminates the need for sample manipulations (separations) before analysis while reducing costs and total analysis times.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling and Experimental Validation of a Direct-Contact Counter-Flow Fluidized Bed Heat Exchanger for Thermal Energy Storage (TES) Applications

Particle-based thermal energy storage (TES) systems are an emerging energy storage technology. The technological advances have reduced costs, making TES more competitive and reliable in the marketplace but an efficient and reliable operation is heavily dependent on coherent heat transfer between air to particles or vice versa. The particle-based TES technologies provide an intermediate system that can store energy for short (0-10 h), long (10-200 h) and seasonal (> 200 h) timescales. The TES systems store energy by converting electricity to thermal energy; electricity can be directly sourced intermittent generation technologies and/or the grid, helping manage peak loads and other mismatches in supply and demand. The overall efficiency of the TES system depends on the performance of system components (particle storage silos and particle transfer mechanism etc.). The particle heat exchanger is one of the key system components that affects the system efficiency. The pressurized fluidized bed heat exchanger (PFB HX) performance is challenging to predict due to the chaotic behavior of particle and fluid interaction. This research presents a computational study of a novel direct-contact, counter-flow and air-to-particles PFB HX, that contributes in advancing the particle-based long-duration TES technologies. For the current analysis an unsteady Eulerian-Eulerian CFD model was developed and validated against experiments performed at the National Laboratory of the Rockies for two particle sizes (600 ..mu..m and 825 ..mu..m ). Following validation, parametric simulations were conducted to evaluate the effects of interphase drag models (Syamlal-O'Brien and Gidaspow), particle size, bed height and the influence of a frictional-viscosity term on hydrodynamics and heat transfer between the air & particles. The key findings from the analysis are: (1) for the studied operating window Syamlal-O'Brien provides superior agreement with measured gas temperatures (errors generally < 10%) while Gidaspow shows large deviations for the coarse particle case; (2) model predictions are most sensitive in the lower 0.2 m above the air distributor where bubble initiation and local mixing dominate interphase heat transfer; (3) representation of the distributor (number of inlet ports) materially affects predicted local mixing and temperature stratification; and (4) the Eulerian-Eulerian framework reproduces bulk thermal trends but shows regime dependent limitations for coarse particles, motivating mesoscale informed closures for scale-up analysis for future studies. These results provide validated guidance for drag selection and distributor design in particle-based thermal energy storage applications. Collectively, the validated model and parametric results quantify key drivers of PHB-HX performance and provide practical guidance for design and optimization. The results provide confidence in the model predictability and provide a step forward to improve on heat exchange performance. The demonstrated performance and modeling approach support the deployment and further development of this novel PHB-HX concept for robust, particle-based long-duration thermal energy storage systems.

25 ENERGY STORAGE↗

Non–linear bonding trends in maleonitrile-1,2–dithiolate complexes of the transuranium actinides

The trivalent actinides are produced in the nuclear fuel cycle during power production and provide the largest long-term radiation dose in used nuclear fuel. It is ideal for these elements to be removed from used nuclear fuel for disposal and a necessity for fuel recycling. A key challenge to this is the similarity of chemical behavior of the trivalent actinides to the lanthanides that are also present as fission products in used fuel. Thus far, some of the most effective separations of actinides from lanthanides utilise chelating agents containing sulfur moieties such as dithiophosphinates that selectively bind to actinide ions because of a greater bond covalency relative to lanthanide ions. Typically, greater differences between actinide and lanthanide ions are observable the more ligands and chelators bonds have a covalent character. Here, a series of complexes of the trivalent actinides Np(III) through Cf(III) (excluding Bk(III)) with maleonitrile-1,2-dithiolate (mnt 2– ) are synthesized along with their lanthanide counterparts (La(III) – Nd(III), Sm(III) – Gd(III), Dy(III)), in order to characterize the nature of chemical bonds with these metal ions and a polarizable, non-innocent, sulfur-donor ligand. The metal-sulfur bonds in these complexes trend shorter than measured for lanthanides with equivalent ionic radii. However, particularly large deviations are observed in the neptunium and plutonium complexes in both structure and bonding, resulting in a nonlinear bond length trendline for the actinide series. Density Functional Theory (DFT) calculations with Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Order (NBO) analyses indicate that for the neptunium and plutonium complexes, the presence of increased 5f-orbital participation, energy degeneracy of the metal and ligand orbitals, and the structure packing result in shortened M–S bonds. The stabilization of the energy of the 5f-orbitals and the decrease in f-contribution to bonding orbitals in the later actinides results in structural properties more similar to the lanthanide complexes.

07 ISOTOPE AND RADIATION SOURCES↗

Stability Constants of Lanthanide-nitrate Complexes in Aqueous Solutions: A Theoretical Study

Calculating stability constants for lanthanide--nitrate complexes in aqueous solution is challenging due to the complex free-energy landscapes of the participating species. In this work, we compare cluster-continuum solvation and condensed-phase approaches using universal machine learning interatomic potentials (MLIPs) for determining the stability constants of lanthanide--nitrate complexes in aqueous solutions. Within the cluster--continuum solvation framework at the B3LYP level of theory, reactions involving lanthanide coordination numbers of both 8 and 9 are found to be relevant. After an empirical linear free-energy correction, the cluster--continuum results fall on the same order-of-magnitude scale as the experimental stability constants. By contrast, MACE-MP0 MLIP underestimates lanthanide hydration numbers and gives PMF-derived stability constants with large deviations from experiment, whereas MACE-MATPES-R2SCAN improves both hydration structure and the stability-constant scale but still does not quantitatively reproduce the detailed lanthanide trend. Across both approaches, nitrate binding is best viewed as a labile coordination motif rather than a fixed mono- or bidentate structure, with hydration-shell structure influencing which configurations are favored. Overall, the cluster--continuum calculations provide a practical semi-quantitative baseline for the experimental stability-constant scale, while the explicit-solvent MLIP benchmarks show clear progress from MACE-MP0 to MACE-MATPES-r2SCAN but also highlight the need for lanthanide-targeted training, fine-tuning, or improved long-range and polarization treatments to obtain predictive thermodynamics for complex aqueous lanthanide chemistry.

Dinpajooh, Mohammadhasan↗

Searching for Milky Way twins: Radial abundance distribution as a strict criterion

We search for Milky Way-like galaxies among a sample of approximately 500 galaxies. The characteristics we considered of the candidate galaxies are the following: stellar mass M $\star$ , optical radius R 25 , rotation velocity V rot , central oxygen abundance (O/H) 0 , and abundance at the optical radius (O/H) R 25 . If the values of R 25 and M $\star$ of the galaxy were close to that of the Milky Way, then the galaxy was referred to as a structural Milky Way analogue (sMWA). The oxygen abundance at a given radius of a galaxy is defined by the evolution of that region (astration level, that is, the fraction of gas converted into stars, as well as gas exchange with the surroundings), and we then assumed that the similarity of (O/H) 0 and (O/H) R 25 in two galaxies suggests a similarity in their (chemical) evolution. If the values of (O/H) 0 and (O/H) R 25 in the galaxy were close to that of the Milky Way, then the galaxy was referred to as an evolutionary Milky Way analogue (eMWA). If the galaxy was simultaneously an eMWA and sMWA, then the galaxy was considered a Milky Way twin. We find that the position of the Milky Way on the (O/H) 0 –(O/H) R 25 diagram shows a large deviation from the general trend in the sense that the (O/H) R 25 in the Milky Way is appreciably lower than in other galaxies of similar (O/H) 0 . This feature of the Milky Way evidences that its (chemical) evolution is not typical. We identify four galaxies (NGC 3521, NGC 4651, NGC 2903, and MaNGA galaxy M-8341-09101) that are simultaneously sMWA and eMWA and can therefore be considered as Milky Way twins. In previous studies, Milky Way-like galaxies were selected using structural and morphological characteristics, that is, sMWAs were selected. We find that the abundances at the centre and at the optical radius (evolutionary characteristics) provide a stricter criterion for selecting real Milky Way twins.

79 ASTRONOMY AND ASTROPHYSICS↗

Infrared spectroscopy of the syn -methyl-substituted Criegee intermediate: A combined experimental and theoretical study

An IR–vacuum ultraviolet (VUV) ion-dip spectroscopy method is utilized to examine the IR spectrum of acetaldehyde oxide (CH3CHOO) in the overtone CH stretch (2νCH) spectral region. IR activation creates a depletion of the ground state population that reduces the VUV photoionization signal on the parent mass channel. IR activation of the more stable and populated syn-CH3CHOO conformer results in rapid unimolecular decay to OH + vinoxy products and makes the most significant contribution to the observed spectrum. The resultant IR–VUV ion-dip spectrum of CH3CHOO is similar to that obtained previously for syn-CH3CHOO using IR action spectroscopy with UV laser-induced fluorescence detection of OH products. The prominent IR features at 5984 and 6081 cm−1 are also observed using UV + VUV photoionization of OH products. Complementary theoretical calculations utilizing a general implementation of second-order vibrational perturbation theory provide new insights on the vibrational transitions that give rise to the experimental spectrum in the overtone CH stretch region. The introduction of physically motivated small shifts of the harmonic frequencies yields remarkably improved agreement between experiment and theory in the overtone CH stretch region. The prominent features are assigned as highly mixed states with contributions from two quanta of CH stretch and/or a combination of CH stretch with an overtone in mode 4. The generality of this approach is demonstrated by applying it to three different levels of electronic structure theory/basis sets, all of which provide spectra that are virtually indistinguishable despite showing large deviations prior to introducing the shifts to the harmonic frequencies.

Chemistry↗

Analysis of the HAE activity in the TJ-II stellarator using a Landau closure model

The aim of this study is to analyze the stability of helical Alfvén eigenmodes (HAEs) in TJ-II discharges and the stabilizing effect of the energetic particles generated by the neutral beam injector (NBI) on pressure gradient-driven modes (PGDMs). HAE and PGDM stability is studied using the linear version of the gyro-fluid code FAR3d and the continuous structure by the STELLGAP code. First, Alfvén eigenmode (AE) and PGDM activity observed in the experiments is reproduced by the simulations, identifying unstable m/n = 4/7 − 2/3 and 7/12 − 5/8 HAEs triggered around ρ = 0.66 showing a frequency of 209 and 204 kHz, respectively, as well as 5/3 PGDM. Next, a parametric study is performed with respect to the thermal ion density and iota profile in the middle-outer plasma region to verify the robustness of the simulation results with respect to the uncertainty of experimental profiles. The analysis confirms that experimental uncertainty does not cause large deviations in the simulation results, showing the destabilization of the same HAEs for all the configurations tested. The simulations also indicate the decay of the 5/3 PGDM growth rate as the energetic particle (EP) population in the plasma increases, consistent with the experiment. Stability analysis of the n = 3, 7, 11, n = 5, 9, 13, n = 6, 10, 14, and n = 8, 12 helical families is performed with respect to the NBI operational regime for different EP energies, β as well as deposition profiles. The most unstable configuration is the radially localized on-axis NBI operation (stiff EP density profile gradients nearby the magnetic axis). Using the simulation model that reproduces the observed Alfvén activity, we extend the study to analyze NBI performance within a theoretical framework. It shows that increasing NBI voltage (which raises EP energy) leads to a degradation in NBI performance for a given power (related to EP β and their density). To achieve better NBI operation, higher voltage must be balanced with lower injection power, ensuring stable AEs while keeping the same EP β.

Plasma confinement↗

Physics-tailored machine learning reveals unexpected physics in dusty plasmas

Dusty plasma is a mixture of ions, electrons, and macroscopic charged particles that is commonly found in space and planetary environments. The particles interact through Coulomb forces mediated by the surrounding plasma, and as a result, the effective forces between particles can be nonconservative and nonreciprocal. Machine learning (ML) models are a promising route to learn these complex forces, yet their structure should match the underlying physical constraints to provide useful insight. Here, we demonstrate and experimentally validate an ML approach that incorporates physical intuition to infer force laws in a laboratory dusty plasma. Trained on 3D particle trajectories, the model accounts for inherent symmetries, nonidentical particles, and learns the effective nonreciprocal forces between particles with exquisite accuracy (R 2 > 0.99). We validate the model by inferring particle masses in two independent yet consistent ways. The model’s accuracy enables precise measurements of particle charge and screening length, identifying large deviations from common theoretical assumptions. Our ability to identify unknown physics from experimental data demonstrates how ML-powered approaches can guide new routes of scientific discovery in many-body systems. Furthermore, we anticipate our ML approach to be a starting point for inferring laws from dynamics in a wide range of many-body systems, from colloids to living organisms.

Science & Technology - Other Topics↗

Distinct universality classes of diffusive transport from full counting statistics

The hydrodynamic transport of local conserved densities furnishes an effective coarse-grained description of the dynamics of a many-body quantum system. However, the full quantum dynamics contains much more structure beyond the simplified hydrodynamic description. Here we show that systems with the same hydrodynamics can nevertheless belong to distinct dynamical universality classes, as revealed by new classes of experimental observables accessible in synthetic quantum systems, which can, for instance, measure simultaneous site-resolved snapshots of all of the particles in a system. Specifically, we study the full counting statistics of spin transport, whose first moment is related to linear-response transport, but the higher moments go beyond. We present an analytic theory of the full counting statistics of spin transport in various integrable and nonintegrable anisotropic one-dimensional spin models, including the XXZ spin chain. We find that spin transport, while diffusive on average, is governed by a distinct non-Gaussian dynamical universality class in the models considered. We consider a setup in which the left and right half of the chain are initially created at different magnetization densities, and consider the probability distribution of the magnetization transferred between the two half-chains. We derive a closed-form expression for the probability distribution of the magnetization transfer, in terms of random walks on the half-line. We show that this distribution strongly violates the large-deviation form expected for diffusive chaotic systems, and explain the physical origin of this violation. Here, we discuss the crossovers that occur as the initial state is brought closer to global equilibrium. Our predictions can directly be tested in experiments using quantum gas microscopes or superconducting qubit arrays.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Valence, charge transfer, and orbital-dependent correlation in bilayer nickelates Nd 3 Ni 2 O 7

We examine the bulk electronic structure of Nd 3 Ni 2 O 7 using Ni 2 p core-level hard x-ray photoemission spectroscopy combined with density functional theory + dynamical mean-field theory. Our results reveal a large deviation of the Ni 3 d occupation from the formal Ni 2.5 + valency, highlighting the importance of the charge transfer from oxygen ligands. We find that the dominant d 8 configuration is accompanied by nearly equal contributions from d 7 and d 9 states, exhibiting an unusual valence state among Ni-based oxides. Finally, we discuss the Ni d x 2 − y 2 and d z 2 orbital-dependent hybridization, correlation and local spin dynamics. Published by the American Physical Society 2025

Takegami, Daisuke (ORCID:0000000338321849)↗

Quasiparton distributions in massive QED2: Toward quantum computation

We analyze the quasiparton distributions of the lightest 𝜂′ meson in massive two-dimensional quantum electrodynamics (QED2) by exact diagonalization. The Hamiltonian and boost operators are mapped onto spin qubits in a spatial lattice with open boundary conditions. The lowest excited state in the exact diagonalization is shown to interpolate continuously between an anomalous 𝜂′ state at strong coupling, and a nonanomalous heavy meson at weak coupling, with a cusp at the critical point. The boosted 𝜂′ state follows relativistic kinematics but with large deviations in the luminal limit. The spatial quasiparton distribution function and amplitude for the 𝜂′ state are computed numerically for increasing rapidity both at strong and weak coupling, and compared to the exact light front results. The numerical results from the boosted form of the spatial parton distributions, compare fairly with the inverse Fourier transformation of the luminal parton distributions, derived in the lowest Fock space approximation. Our analysis points out some of the limitations facing the current lattice program for the parton distributions.

Lattice field theory↗

Resilience of the surface code to error bursts

Quantum error correction works effectively only if the error rate of gate operations is sufficiently low. However, some rare physical mechanisms can cause a temporary increase in the error rate that affects many qubits; examples include ionizing radiation in superconducting hardware and large deviations in the global control of atomic systems. We refer to such rare transient spikes in the gate error rate as error bursts. In this work, we investigate the resilience of the rotated surface code to generic error bursts. We assume that, after appropriate mitigation strategies, the spike in the error rate lasts for only a single syndrome-extraction cycle; we also assume that the enhanced error rate is uniform across the code block. Under these assumptions, and for a circuit-level depolarizing noise model, we perform Monte Carlo simulations to determine the regime in burst error rate and background error rate for which the memory time becomes arbitrarily long as the code block size grows. Our results indicate that suitable hardware mitigation methods combined with standard decoding methods may suffice to protect against transient error bursts in the rotated surface code.

Quantum error correction↗

Variational Path Sampling of Rare Dynamical Events

This article reviews the concepts and methods of variational path sampling. These methods allow computational studies of rare events in systems driven arbitrarily far from equilibrium. Based upon a statistical mechanics of trajectory space and leveraging the theory of large deviations, they provide a perspective from which dynamical phenomena can be studied with the same types of ensemble reweighting ideas that have been used for static equilibrium properties. Applications to chemical, material, and biophysical systems are highlighted.

Singh, Aditya N↗