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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Modeling single-molecule stretching experiments using statistical thermodynamics

Single-molecule stretching experiments are widely utilized within the fields of physics and chemistry to characterize the mechanics of individual bonds or molecules, as well as chemical reactions. Analytic relations describing these experiments are valuable, and these relations can be obtained through the statistical thermodynamics of idealized model systems representing the experiments. Since the specific thermodynamic ensembles manifested by the experiments affect the outcome, primarily for small molecules, the stretching device must be included in the idealized model system. Though the model for the stretched molecule might be exactly solvable, including the device in the model often prevents analytic solutions. In the limit of large or small device stiffness, the isometric or isotensional ensembles can provide effective approximations, but the device effects are missing. Here a dual set of asymptotically correct statistical thermodynamic theories are applied to develop accurate approximations for the full model system that includes both the molecule and the device. In conclusion, the asymptotic theories are first demonstrated to be accurate using the freely jointed chain model and then using molecular dynamics calculations of a single polyethylene chain.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Cosmological constraints from the cross-correlation of DESI Luminous Red Galaxies with CMB lensing from Planck PR4 and ACT DR6

Here, we infer the growth of large scale structure over the redshift range 0.4 ≲ z ≲ 1 from the cross-correlation of spectroscopically calibrated Luminous Red Galaxies (LRGs) selected from the Dark Energy Spectroscopic Instrument (DESI) legacy imaging survey with CMB lensing maps reconstructed from the latest Planck and ACT data. We adopt a hybrid effective field theory (HEFT) model that robustly regulates the cosmological information obtainable from smaller scales, such that our cosmological constraints are reliably derived from the (predominantly) linear regime. We perform an extensive set of bandpower- and parameter-level systematics checks to ensure the robustness of our results and to characterize the uniformity of the LRG sample. We demonstrate that our results are stable to a wide range of modeling assumptions, finding excellent agreement with a linear theory analysis performed on a restricted range of scales. From a tomographic analysis of the four LRG photometric redshift bins we find that the rate of structure growth is consistent with ΛCDM with an overall amplitude that is ≃ 5-7% lower than predicted by primary CMB measurements with modest (∼ 2σ) statistical significance. From the combined analysis of all four bins and their cross-correlations with Planck we obtain S 8 = 0.765 ± 0.023, which is less discrepant with primary CMB measurements than previous DESI LRG cross Planck CMB lensing results. From the cross-correlation with ACT we obtain S 8 = 0.790 +0.024 -0.027 , while when jointly analyzing Planck and ACT we find S 8 = 0.775 +0.019 -0.022 from our data alone and σ 8 = 0.772 +0.020 -0.023 with the addition of BAO data. These constraints are consistent with the latest Planck primary CMB analyses at the ≃ 1.6-2.2σ level, and are in excellent agreement with galaxy lensing surveys.

cosmological parameters from LSS↗
DOE OSTI2022

Algebraic Theory of Patterns as Generalized Symmetries

We generalize the exact predictive regularity of symmetry groups to give an algebraic theory of patterns, building from a core principle of future equivalence. For topological patterns in fully-discrete one-dimensional systems, future equivalence uniquely specifies a minimal semiautomaton. We demonstrate how the latter and its semigroup algebra generalizes translation symmetry to partial and hidden symmetries. This generalization is not as straightforward as previously considered. Here, though, we clarify the underlying challenges. A stochastic form of future equivalence, known as predictive equivalence, captures distinct statistical patterns supported on topological patterns. Finally, we show how local versions of future equivalence can be used to capture patterns in spacetime. As common when moving to higher dimensions, there is not a unique local approach, and we detail two local representations that capture different aspects of spacetime patterns. A previously developed local spacetime variant of future equivalence captures patterns as generalized symmetries in higher dimensions, but we show that this representation is not a faithful generator of its spacetime patterns. This motivates us to introduce a local representation that is a faithful generator, but we demonstrate that it no longer captures generalized spacetime symmetries. Taken altogether, building on future equivalence, the theory defines and quantifies patterns present in a wide range of classical field theories.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1996

Seismic Excitation of the Polar Motion, 1977-1993

The mass redistribution in the earth as a result of an earthquake faulting changes the earth's inertia tensor, and hence its rotation. Using the complete formulae developed by CHAO and GROSS (1987) based on the normal mode theory, we calculated the earthquake-induced polar motion excitation for the largest 11,015 earthquakes that occurred during 1977.0-1993.6. The seismic excitations in this period are found to be two orders of magnitude below the detection threshold even with today's high precision earth rotation measurements. However, it was calculated that an earthquake of only one tenth the size of the great 1960 Chile event, if happened today, could be comfortably detected in polar motion observations. Furthermore, collectively these seismic excitations have a strong statistical tendency to nudge the pole towards approximately 140deg E, away from the actual observed polar drift direction. This non-random behavior, similarly found in other earthquake-induced changes in earth rotation and low-degree gravitational field by CHAO and GROSS (1987), manifests some geodynamic behavior yet to be explored.

Chao, Benjamin Fong↗
DOE OSTI2020

Fast and Universal Kohn-Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense Plasma

Understanding many processes, e.g., fusion experiments, planetary interiors, and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter and hot dense plasma. This complex state of matter consists of a transient mixture of degenerate and nearly free electrons, molecules, and ions. This regime challenges both experiment and analytical modeling, necessitating predictive ab initio atomistic computation, typically based on quantum mechanical Kohn-Sham density functional theory (KS-DFT). However, cubic computational scaling with temperature and system size prohibits the use of DFT through much of the warm dense matter regime. A recently developed stochastic approach to KS-DFT can be used at high temperatures, with the exact same accuracy as the deterministic approach, but the stochastic error can converge slowly and it remains expensive for intermediate temperatures (< 50 eV). Here we have developed a universal mixed stochastic-deterministic algorithm for DFT at any temperature. This approach leverages the physics of KS-DFT to seamlessly integrate the best aspects of these different approaches. We demonstrate that this method significantly accelerated self-consistent field calculations for temperatures from 3 to 50 eV, while producing stable molecular dynamics and accurate diffusion coefficients.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Spectral fluctuations in the Sachdev-Ye-Kitaev model

We present a detailed quantitative analysis of spectral correlations in the Sachdev-Ye-Kitaev (SYK) model. We find that the deviations from universal Random Matrix Theory (RMT) behavior are due to a small number of long-wavelength fluctuations (of the order of the number of Majorana fermions N ) from one realization of the ensemble to the next one. These modes can be parameterized effectively in terms of Q-Hermite orthogonal polynomials, the main contribution being due to scale fluctuations for which we give a simple analytical estimate. Our numerical results for N = 32 show that only the lowest eight polynomials are needed to eliminate the nonuniversal part of the spectral fluctuations. The covariance matrix of the coefficients of this expansion can be obtained analytically from low-order double-trace moments. We evaluate the covariance matrix of the first six moments and find that it agrees with the numerics. We also analyze the spectral correlations in terms of a nonlinear σ-model, which is derived through a Fierz transformation, and evaluate the one and two-point spectral correlation functions to two-loop order. The wide correlator is given by the sum of the universal RMT result and corrections whose lowest-order term corresponds to scale fluctuations. However, the loop expansion of the σ-model results in an ill-behaved expansion of the resolvent, and it gives universal RMT fluctuations not only for q= 4 or higher even q-body interactions, but also for the q= 2 SYK model albeit with a much smaller Thouless energy while the correct result in this case should have been Poisson statistics. In our numerical studies we analyze the number variance and spectral form factor for N = 32 and q = 4. We show that the quadratic deviation of the number variance for large energies appears as a peak for small times in the spectral form factor. After eliminating the long-wavelength fluctuations, we find quantitative agreement with RMT up to an exponentially large number of level spacings for the number variance or exponentially short times in the case of the spectral form factor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1996

Tilt Rotor Aircraft Aeroacoustics

A fleet of civil tilt rotor transports offers a means of reducing airport congestion and point-to-point travel time. The speed, range, and fuel economy of these aircraft, along with their efficient use of vertiport area, make them good candidates for short-to-medium range civil transport. However, to be successfully integrated into the civilian community, the tilt rotor must be perceived as a quiet, safe, and economical mode of transportation that does not harm the environment. In particular, noise impact has been identified as a possible barrier to the civil tilt rotor. Along with rotor conversion-mode flight, and blade-vortex interaction noise during descent, hover mode is a noise problem for tilt rotor operations. In the present research, tilt rotor hover aeroacoustics have been studied analytically, experimentally, and computationally. Various papers on the subject were published as noted in the list of publications. More recently, experimental measurements were made on a 1/12.5 scale model of the XV-15 in hover and analyses of this data and extrapolations to full scale were also carried out. A dimensional analysis showed that the model was a good aeroacoustic approximation to the full-scale aircraft, and scale factors were derived to extrapolate the model measurements to the full-scale XV-15. The experimental measurements included helium bubble flow visualization, silk tuft flow visualization, 2-component hot wire anemometry, 7-hole pressure probe measurements, vorticity measurements, and outdoor far field acoustic measurements. The hot wire measurements were used to estimate the turbulence statistics of the flow field into the rotors, such as length scales, velocity scales, dissipation, and turbulence intermittency. Several different configurations of the model were tested: (1) standard configurations (single isolated rotor, two rotors without the aircraft, standard tilt rotor configuration); (2) flow control devices (the 'plate', the 'diagonal fences'); (3) basic configuration changes (increasing the rotor/rotor spacing, reducing the rotor plane/wing clearance. operating the rotors out of phase). Also, an approximation to Sikorsky's Variable Diameter Tilt Rotor (VDTR) configuration was tested, and some flow measurements were made on a semi-span configuration of the model. Acoustic predictions were made using LOWSON.M, a Mathematica code Mean aerodynamic models were developed based on hover performance predictions from HOVER.FOR. This hover prediction code used blade element theory for the aerodynamics, and Prandtl's Vortex theory to model the wake, along with empirical formulas for the effects of Reynolds number, Mach number, and stall. Aerodynamic models were developed from 7-hole pressure probe measurements of the mean velocity into the model rotors.

George, Albert R.↗
NASA NTRS1996

Seismic Excitation of the Polar Motion

The mass redistribution in the earth as a result of an earthquake faulting changes the earth's inertia tensor, and hence its rotation. Using the complete formulae developed by Chao and Gross (1987) based on the normal mode theory, we calculated the earthquake-induced polar motion excitation for the largest 11,015 earthquakes that occurred during 1977.0-1993.6. The seismic excitations in this period are found to be two orders of magnitude below the detection threshold even with today's high precision earth rotation measurements. However, it was calculated that an earthquake of only one tenth the size of the great 1960 Chile event, if happened today, could be comfortably detected in polar motion observations. Furthermore, collectively these seismic excitations have a strong statistical tendency to nudge the pole towards approx. 140 deg E, away from the actually observed polar drift direction. This non-random behavior, similarly found in other earthquake-induced changes in earth rotation and low-degree gravitational field by Chao and Gross (1987), manifests some geodynamic behavior yet to be explored.

Chao, Benjamin Fong↗
NASA NTRS1987

Radial orbit error reduction and sea surface topography determination using satellite altimetry

A method is presented in satellite altimetry that attempts to simultaneously determine the geoid and sea surface topography with minimum wavelengths of about 500 km and to reduce the radial orbit error caused by geopotential errors. The modeling of the radial orbit error is made using the linearized Lagrangian perturbation theory. Secular and second order effects are also included. After a rather extensive validation of the linearized equations, alternative expressions of the radial orbit error are derived. Numerical estimates for the radial orbit error and geoid undulation error are computed using the differences of two geopotential models as potential coefficient errors, for a SEASAT orbit. To provide statistical estimates of the radial distances and the geoid, a covariance propagation is made based on the full geopotential covariance. Accuracy estimates for the SEASAT orbits are given which agree quite well with already published results. Observation equations are develped using sea surface heights and crossover discrepancies as observables. A minimum variance solution with prior information provides estimates of parameters representing the sea surface topography and corrections to the gravity field that is used for the orbit generation. The simulation results show that the method can be used to effectively reduce the radial orbit error and recover the sea surface topography.

Engelis, Theodossios↗
NASA NTRS2014

Gamma-Ray Emission in Dissipative Pulsar Magnetospheres: from Theory to Fermi Observations

We compute the patterns of gamma-ray emission due to curvature radiation in dissipative pulsar magnetospheres. Our ultimate goal is to construct macrophysical models that are able to reproduce the observed gamma-ray light curve phenomenology recently published in the Second Fermi Pulsar Catalog. We apply specific forms of Ohm's law on the open field lines using a broad range for the macroscopic conductivity values that result in solutions ranging, from near-vacuum to near-force-free. Using these solutions, we generate model gamma-ray light curves by calculating realistic trajectories and Lorentz factors of radiating particles under the influence of both the accelerating electric fields and curvature radiation reaction. We further constrain our models using the observed dependence of the phase lags between the radio and gamma-ray emission on the gamma-ray peak separation. We perform a statistical comparison of our model radio-lag versus peak-separation diagram and the one obtained for the Fermi standard pulsars. We find that for models of uniform conductivity over the entire open magnetic field line region, agreement with observations favors higher values of this parameter. We find, however, significant improvement in fitting the data with models that employ a hybrid form of conductivity, specifically, infinite conductivity interior to the light cylinder and high but finite conductivity on the outside. In these models the gamma-ray emission is produced in regions near the equatorial current sheet but modulated by the local physical properties. These models have radio lags near the observed values and statistically best reproduce the observed light curve phenomenology. Additionally, they also produce GeV photon cut-off energies.

stars↗
NASA NTRS1992

Experiments with recursive estimation in astronomical image processing

Recursive estimation concepts were applied to image enhancement problems since the 70's. However, very few applications in the particular area of astronomical image processing are known. These concepts were derived, for 2-dimensional images, from the well-known theory of Kalman filtering in one dimension. The historic reasons for application of these techniques to digital images are related to the images' scanned nature, in which the temporal output of a scanner device can be processed on-line by techniques borrowed directly from 1-dimensional recursive signal analysis. However, recursive estimation has particular properties that make it attractive even in modern days, when big computer memories make the full scanned image available to the processor at any given time. One particularly important aspect is the ability of recursive techniques to deal with non-stationary phenomena, that is, phenomena which have their statistical properties variable in time (or position in a 2-D image). Many image processing methods make underlying stationary assumptions either for the stochastic field being imaged, for the imaging system properties, or both. They will underperform, or even fail, when applied to images that deviate significantly from stationarity. Recursive methods, on the contrary, make it feasible to perform adaptive processing, that is, to process the image by a processor with properties tuned to the image's local statistical properties. Recursive estimation can be used to build estimates of images degraded by such phenomena as noise and blur. We show examples of recursive adaptive processing of astronomical images, using several local statistical properties to drive the adaptive processor, as average signal intensity, signal-to-noise and autocorrelation function. Software was developed under IRAF, and as such will be made available to interested users.

Busko, I.↗
DOE OSTI2025

Electromagnetic response and emergent topological orders in transition metal dichalcogenide MoTe 2 bilayers

Twisted bilayer transition metal dichalcogenides, such as MoTe 2 , provide a versatile platform for exploring correlated topological phases. This work investigates the interplay between perpendicular magnetic and electric fields in tuning the electronic structure and emergent topological orders of twisted bilayer MoTe 2 (t-MoTe 2 ) across two distinct regimes: a low-twist-angle phase (θ ≈ 2.1°) hosting multiple Chern bands of identical Chern numbers per valley, and a higher-angle phase (θ ≈ 3.89°) featuring Haldane-like bands with opposite Chern numbers. Using a continuum model incorporating moiré potentials up to second harmonics, we compute the Hofstadter fractal spectra under applied fields, revealing Landau fan structures and magnetic-flux-dependent band topology. These fractal spectra are useful in studying emergent topological orders in terms of the composite fermion picture, where the statistical Chern-Simons flux is approximated as a uniform gauge field. We demonstrate that the system hosts both Jain-sequence fractional Chern insulators (FCIs) and non-Jain fractal FCIs with higher Chern numbers. As a result, the electric field suppresses composite fermion gaps and induces topological quantum phase transitions. Furthermore, our analysis extends to valley-contrasting flux attachment, proposing pathways to describe fractional quantum spin Hall states.

Anyons↗
NASA NTRS1989

Noise produced by turbulent flow into a rotor: Theory manual for atmospheric turbulence prediction and mean flow and turbulence contraction prediction

Prediction of helicopter main rotor noise due to ingestion of atmospheric turbulence was analyzed. The analysis combines several different models that describe the fluid mechanics of the turbulence and the ingestion process. Two models, atmospheric turbulence, and mean flow and turbulence contraction were covered. The third model, covered in a separate report, describes the rotor acoustic mode. The method incorporates the atmospheric turbulence model and a rapid distortion turbulence contraction description to determine the statistics of the anisotropic turbulence at the rotor plane. The analytical basis for a module was provided which was incorporated in NASA's ROTONET helicopter noise prediction program. The mean flow and turbulence statistics associated with the atmospheric boundary layer were modeled including effects of atmospheric stability length, wind speed, and altitude. The turbulence distortion process is modeled as a deformation of vortex filaments (which represent the turbulence field) by a mean flow field due to the rotor inflow.

Simonich, J. C.↗
NASA NTRS1996

Turbulent Inflow Measurements

In the present research, tilt rotor aeroacoustics have been studied experimentally and computationally. Experimental measurements were made on a 1/12.5 scale model. A dimensional analysis showed that the model was a good aeroacoustic approximation to the full-scale aircraft, and scale factors were derived to extrapolate the model measurements to the full-scale XV-15. The experimental measurements included helium bubble flow visualization, silk tuft flow visualization, 2-component hot wire anemometry, 7-hole pressure probe measurements, vorticity measurements, and outdoor far field acoustic measurements. The hot wire measurements were used to estimate the turbulence statistics of the flow field into the rotors, such as length scales, velocity scales, dissipation, and turbulence intermittency. To date, these flow measurements are the only ones in existence for a hovering tilt rotor. Several different configurations of the model were tested: (1) standard configurations (single isolated rotor, two rotors without the aircraft, standard tilt rotor configuration); (2) flow control devices (the 'plate', the 'diagonal fences'); (3) basic configuration changes (increasing the rotor/rotor spacing, reducing the rotor plane/wing clearance, operating the rotors out of phase). Also, an approximation to Sikorsky's Variable Diameter Tilt Rotor (VDTR) configuration was tested, and some flow measurements were made on a semi-span configuration of the model. Acoustic predictions were made using LOWSON.M, a Mathematica code. This hover prediction code, from HOVER.FOR, used blade element theory for the aerodynamics, and Prandtl's Vortex theory to model the wake, along with empirical formulas for the effects of Reynolds number, Mach number, and stall. Aerodynamic models were developed from 7-hole pressure probe measurements of the mean velocity into the model rotors. LOWSON.M modeled a rotor blade as a single force and source/sink combination separated in the chordwise direction, at an effective blade radius. Spanwise, Mach-weighted integrals were used to find the equivalent forces and equivalent source strengths.

George, Albert R.↗
DOE OSTI2024

Convergent Concordant Mode Approach for Molecular Vibrations: CMA-2

The concordant mode approach (CMA) is a promising new scheme for dramatically increasing the system size and level of theory achievable in quantum chemical computations of molecular vibrational frequencies. Here, we achieve advances in the CMA hierarchy by computations targeting CCSD(T)/cc-pVTZ (coupled cluster singles and doubles with perturbative triples using a correlation-consistent polarized-valence triple-ζ basis set) benchmarks within the G2 molecular test set, executing a statistical analysis for 1501 frequencies from 111 compounds and then separately solving the refractory case of pyridine. First, MP2/cc-pVTZ (second-order Møller–Plesset perturbation theory with the same basis set) proves to be an excellent and preferred choice for generating the underlying (Level B) normal modes of the CMA scheme. Utilizing this Level B within the CMA-0A method reproduces the 1501 benchmark frequencies with a mean absolute error (MAE) of only 0.11 cm –1 and an attendant standard deviation of 0.49 cm –1 . Second, a convergent CMA-2 method is constituted that allows efficient computation of higher level (Level A) frequencies to any reasonable accuracy threshold by using only Hartree–Fock (HF) and MP2 or density functional theory (DFT) data to generate ξ parameters, which select the sparse off-diagonal force field elements for explicit evaluation at Level A. When Level B = MP2/cc-pVTZ, a cutoff of ξ = 0.02 provides an average maximum absolute error per molecule of only 0.17 cm –1 by incurring merely a 33% increase in average cost over CMA-0A. This CMA-2 method also eradicates the 4 problematic CMA-0A outliers of pyridine with even less effort (ξ = 0.04, 22% increase). Finally, the newly developed CMA procedures are shown to be highly successful when applied to 1-(1H-pyrrol-3-yl)ethanol, a new test molecule with diverse types of vibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Flat-histogram extrapolation as a useful tool in the age of big data

In this work, we review recent work by the authors to revisit the concept of extrapolating thermodynamic properties of classical systems using statistical mechanical principles. Specifically, we discuss how the combination of these principles with biased sampling techniques enables the prediction of free energy landscapes and other detailed information, such as structural properties, of the system in question. Remarkably accurate estimates of physical properties across a broad range of conditions have been achieved using this approach, greatly reducing the number of simulations needed to explore a given system's behaviour. While approximate, these extrapolations significantly amplify the amount of reasonably accurate information that can be extracted from simulations enabling a small set of them to feed data-intensive regression algorithms such as neural networks. Thus, this extrapolation methodology represents a useful tool for performing tasks such as high-throughput screening of physical properties, optimising force field parameters, exploring equilibrium phase behaviour, and enabling theory-guided data science for these systems.

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

Superconductivity in a strange metal

In a gas of charged particles with the density n, mass m, and charge e, the electrical conductivity σ is given by the Drude formula: σ = ne 2 /mΓ, where Γ is the scattering rate. Standard metals are well described by Landau's Fermi Liquid (FL) theory, in which the electric current is carried by quasi-particles, low-energy excitations of the FL that resemble electrons with some effective mass m*. The scattering rate Γ= 1/τ= v F /l, where t is the (momentum) relaxation) time, l is the mean-free path, and v F is the Fermi velocity, can be expressed ("Matthiessen's Rule") as a sum of contributions from various scattering channels: Γ = Γ 0 + Γ el-el + Γ el-ph + …, where Γ 0 describes scattering on lattice imperfections, Γ el-el the electron-electron scattering, Γ el-ph the electron-phonon scattering, etc. Of these, Γ 0 = v F /l 0 , where l 0 is the average distance between the defects, is temperature-independent. Γ el-el should scale as T 2 because of Fermi statistics; for two electrons to scatter on one another, both must come from the "Debye shell" of the width k B T/E F , where k B is the Boltzmann constant and E F is the Fermi energy. Γ el-ph typically grows as T 5 , so we expect this to overwhelm the other channels at a high enough T. However, since l cannot be shorter than the distance between the atoms, the total Γ saturates at Mott-Ioffe-Regel (MIR) limit, roughly v F /a 0 , where v F is the Fermi velocity and a 0 is the lattice constant. The resistivity should also saturate at low T, at ρ 0 = m*v F /ne 2 l 0 T. FL theory also describes other electronic properties; e.g., it predicts that in the magnetic field B, the resistivity of the metal should increase with B 2 , because σ(B) = σ(B=0)/(1 + (ω c /Γ) 2 ), where ω c = eB/m*.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗