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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Spinning black hole scattering at $ \mathcal{O} $(G 3 S 2 )(G 3 S 2 ): Casimir terms, radial action and hidden symmetry

We resolve subtleties in calculating the post-Minksowskian dynamics of binary systems, as a spin expansion, from massive scattering amplitudes of fixed finite spin. In particular, the apparently ambiguous spin Casimir terms can be fully determined from the gradient of the spin-diagonal part of the amplitudes with respect to S 2 = −s(s+1)ħ 2 , using an interpolation between massive amplitudes with different spin representations. From two-loop amplitudes of spin-0 and spin-1 particles minimally coupled to gravity, we extract the spin Casimir terms in the conservative scattering angle between a spinless and a spinning black hole at $ \mathcal{O} $(G 3 S 2 ), finding agreement with known results in the literature. This completes an earlier study [Phys. Rev. Lett. 130 (2023), 021601] that calculated the non-Casimir terms from amplitudes. We also illustrate our methods using a model of spinning bodies in electrodynamics, finding agreement between scattering amplitude predictions and classical predictions in a root-Kerr electromagnetic background up to $ \mathcal{O} $(α 3 S 2 ). For both gravity and electrodynamics, the finite part of the amplitude coincides with the two-body radial action in the aligned spin limit, generalizing the amplitude-action relation beyond the spinless case. Surprisingly, the two-loop amplitude displays a hidden spin-shift symmetry in the probe limit, which was previously observed at one loop. We conjecture that the symmetry holds to all orders in the coupling constant and is a consequence of integrability of Kerr orbits in the probe limit at the first few orders in spin.

Classical Theories of Gravity↗
DOE OSTI2021

PDG: A Composite Method Based on the Resolution of the Identity

The Gaussian-3 (G3) composite approach for thermochemical properties is revisited in light of the enhanced computational efficiency and reduced memory costs by applying the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs) to the computationally demanding component methods in the G3 model: the energy and gradient computations via the second-order Møller–Plesset perturbation theory (MP2) and the energy computations using the coupled-cluster singles–doubles method augmented with noniterative triples corrections [CCSD(T)]. Efficient implementation of the RI-based methods is achieved by employing a hybrid distributed/shared memory model based on MPI and OpenMP. The new variant of the G3 composite approach based on the RI approximation is termed the RI-G3 scheme, or alternatively the PDG method. The accuracy of the new RI-G3/PDG scheme is compared to the “standard” G3 composite approach that employs the memory-expensive four-center ERIs in the MP2 and CCSD(T) calculations. Taking the computation of the heats of formation of the closed-shell molecules in the G3/99 test set as a test case, it is demonstrated that the RI approximation introduces negligible changes to the mean absolute errors relative to the standard G3 model (less than 0.1 kcal/mol), while the standard deviations remain unaltered. Furthermore, the efficiency and memory requirements for the RI-MP2 and RI-CCSD(T) methods are compared to the standard MP2 and CCSD(T) approaches, respectively. The hybrid MPI/OpenMP-based RI-MP2 energy plus gradient computation is found to attain a 7.5× speedup over the standard MP2 calculations. For the most demanding CCSD(T) calculations, the application of the RI approximation is found to nearly halve the memory demand, confer about a 4–5× speedup for the CCSD iterations, and reduce the computational time for the compute-intensive triples correction step by several hours.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Validation of parameterization scheme for eddy diffusion from satellite data

The eddy diffusion coefficient K(yy) has been calculated usign LIMS for the months of December 1978 and January and February 1979. Two methods have been used. The first implements the suggestion made by Tung (1987) to parameterize the eddy transport as a diffusive process along isentropes. The second method integrates the equation relating the parcel displacements to the eddy velocity fields. The latter method uses a filtering on both space and time domains to isolate transients and is referred to as the 'spectral method'. Results from the first method are shown to be reliable only for quiescent periods, breaking down when the meridional gradient of potential vorticity is negligible. Results from the two methods are in agreement only for very disturbed conditions, when transience is readily isolated. It is concluded that the parameterizations suggested for eddy transport and calculated in this paper may be meaningful for quiet periods, but are not reliable for unsteady and very large amplitude disturbances.

Sassi, F.↗
NASA NTRS1986

Measuring Seebeck Coefficients With Large Thermal Gradients

Apparatus takes measurements and analyzes data automatically. Cylindrical sample is pressed between heater and water-cooled baseplate. Thermocouples at opposite ends of sample provide both temperatures and Seeback voltages. Conveniently shaped samples used, and results calculated by microcomputer and printed out.

Wood, C.↗
DOE OSTI2020

Impact of control blade insertion on the deformation behavior of SiC-SiC channel boxes in BWRs

This article describes the analysis of distortion of a silicon carbide fiber-reinforced, silicon carbide matrix (SiC-SiC) composite channel box under in-reactor conditions of a boiling water reactor (BWR). The BWR core has significant gradients in the fast neutron flux across the channel box due to the presence of water rods within the fuel assemblies, and these gradients increase further with the insertion of control blades. As a result of the temperature and neutron flux dependent irradiation-induced swelling of SiC, the SiC-SiC composite channel box can undergo distortion. In this work, we evaluate the SiC-SiC channel box distortion for three different control blade positions. This analysis is based on the neutron flux and temperature distributions in the BWR core calculated using the neutronics code MPACT and thermal-hydraulics code CTF. This calculation is coupled through temperature feedback. Subsequently, we have performed structural analysis based on the calculated neutron flux and temperature distributions to determine the deformation and stress development in the channel box. The structural analysis was performed using the fuel performance modeling code BISON and the commercial finite element analysis software Abaqus. The results indicate that large gradients in fast neutron flux (up to 35–40% across a single axial level) will develop across the channel box. Due to these gradients, the channel box will undergo time-dependent bending for all the control blade positions in the assembly. The time-dependent bowing behavior is dominated by the transient swelling of SiC-SiC material under non-uniform neutron flux, and changes with variation in the control blade position. The bending will cause temporary interference between the channel box and control blade, and the interference is expected to be most severe for the fully inserted control blade position. The developed stresses due to differential swelling in the channel box exceed the proportional limit stress of the material, which may cause matrix microcracking in the channel box. However, the stresses remain below the tensile strength of the material, and therefore, development of a full, through-thickness crack in the channel box is not expected. Finally, further work is recommended to explore and evaluate the mitigation strategies.

42 ENGINEERING↗
DOE OSTI2014

A first class constraint generates not a gauge transformation, but a bad physical change: The case of electromagnetism

In Dirac–Bergmann constrained dynamics, a first-class constraint typically does not alone generate a gauge transformation. By direct calculation it is found that each first-class constraint in Maxwell’s theory generates a change in the electric field E{sup →} by an arbitrary gradient, spoiling Gauss’s law. The secondary first-class constraint p{sup i},{sub i}=0 still holds, but being a function of derivatives of momenta (mere auxiliary fields), it is not directly about the observable electric field (a function of derivatives of A{sub μ}), which couples to charge. Only a special combination of the two first-class constraints, the Anderson–Bergmann–Castellani gauge generator G, leaves E{sup →} unchanged. Likewise only that combination leaves the canonical action invariant—an argument independent of observables. If one uses a first-class constraint to generate instead a canonical transformation, one partly strips the canonical coordinates of physical meaning as electromagnetic potentials, vindicating the Anderson–Bergmann Lagrangian orientation of interesting canonical transformations. The need to keep gauge-invariant the relation q-dot −(δH)/(δp) =−E{sub i}−p{sup i}=0 supports using the gauge generator and primary Hamiltonian rather than the separate first-class constraints and the extended Hamiltonian. Partly paralleling Pons’s criticism, it is shown that Dirac’s proof that a first-class primary constraint generates a gauge transformation, by comparing evolutions from identical initial data, cancels out and hence fails to detect the alterations made to the initial state. It also neglects the arbitrary coordinates multiplying the secondary constraints inside the canonical Hamiltonian. Thus the gauge-generating property has been ascribed to the primaries alone, not the primary–secondary team G. Hence the Dirac conjecture about secondary first-class constraints as generating gauge transformations rests upon a false presupposition about primary first-class constraints. Clarity about Hamiltonian electromagnetism will be useful for an analogous treatment of GR. - Highlights: • A first-class constraint changes the electric field E, spoiling Gauss’s law. • A first-class constraint does not leave the action invariant or preserve q,0−dH/dp. • The gauge generator preserves E,q,0−dH/dp, and the canonical action. • The error in proofs that first-class primaries generating gauge is shown. • Dirac’s conjecture about secondary first-class constraints is blocked.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Why is MP2-Water "Cooler" and "Denser" than DFT-Water?

To maintain water in the liquid phase at the correct (1 g/cm3) density during first-principles simulations, density-functional theory (DFT) with a dispersionless generalized-gradient-approximation (GGA) functional requires a much higher temperature and pressure than the ambient conditions. Conversely, ab initio second-order many-body perturbation (MP2) calculations of liquid water performed by Del Ben et al. [J. Chem. Phys. Lett. 4, 3753 (2013); J. Chem. Phys. 143, 054506 (2015)] and by us [Willow et al., Sci. Rep. 5, 14358 (2015)] required a lower temperature and a negative pressure than DFT to keep water liquid. Here, we present a unifying explanation of these trends derived from classical water simulations using a polarizable force field with different sets of parameters. We show that the calculated temperature and pressure of the liquid phase are strongly correlated with the polarizability of water and the dispersion interaction, respectively. In DFT/GGA, the polarizability and thus the induced dipole moments and the hydrogen-bond strength are all overestimated. This hinders the rotational motion of molecules and requires a higher temperature for water to be liquid. In MP2 and DFT/GGA, the dispersion interaction is stronger and weaker (or lacking), respectively. This explains why liquid water contracts uniformly and becomes too dense in MP2, whereas the opposite is the case for dispersionless DFT/GGA.

Willow, Soohaeng Y.↗
DOE OSTI2013

Shock wave refraction enhancing conditions on an extended interface

We determined the law of shock wave refraction for a class of extended interfaces with continuously variable gradients. When the interface is extended or when the gas parameters vary fast enough, the interface cannot be considered as sharp or smooth and the existing calculation methods cannot be applied. The expressions we derived are general enough to cover all three types of the interface and are valid for any law of continuously varying parameters. We apply the equations to the case of exponentially increasing temperature on the boundary and compare the results for all three types of interfaces. We have demonstrated that the type of interface can increase or inhibit the shock wave refraction. Our findings can be helpful in understanding the results obtained in energy deposition experiments as well as for controlling the shock-plasma interaction in other settings.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Coulomb correlation in noncollinear antiferromagnetic 𝛼-Mn

Here, we discuss the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to be sensitive to magnetic interactions between the Mn atoms. While the standard generalized gradient approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electronic localization and magnetism is found to solve this longstanding problem. Our calculations also reveal the presence of a magnetic phase in strained $\alpha$-Mn that has been reported previously in experiments. This new phase of strained $\alpha$-Mn exhibits a noncollinear spin structure with large magnetic moments.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Small-scale flow topologies in decaying isotropic turbulence laden with finite-size droplets

The topology of the fine-scale motions in decaying isotropic turbulence laden with droplets of super-Kolmogorov size is investigated using results from direct numerical simulations. The invariants of the velocity-gradient, rate-of-strain, and rate-of-rotation tensors are computed in the carrier phase. The joint probability density functions of the invariants are calculated and conditioned on different distances from the droplet surface. The results show that outside the viscous region near the interface, the flow topologies favor stable focus/stretching and unstable node/saddle/saddle structures, which is in agreement with those found in canonical homogeneous isotropic turbulence. Inside the viscous layer at the droplet surface, the flow topologies shift from a preference for high-enstrophy/low-dissipation motions to favoring low-enstrophy/high-dissipation. At the droplet surface, there is a strong tendency for boundary-layer-like and vortex-sheet flow topologies in which the strain and rotation rates are positively correlated. Furthermore, an interesting observation is that the shapes of the invariant distributions at the droplet surface are remarkably similar to those reported in the viscous sublayer of turbulent wall-bounded flows. Also, the results show that the smallest hydrodynamic length scale of the carrier fluid turbulence is located at the droplet interface and that this length scale is two to three times smaller than that of the surrounding bulk flow. From a computational viewpoint, this suggests a more stringent spatial resolution requirement for the direct numerical simulation of finite-size droplets in isotropic turbulence than its single-phase counterpart.

42 ENGINEERING↗
DOE OSTI2024

Improved Precision Scaling for Simulating Coupled Quantum-Classical Dynamics

In this paper, we present a superpolynomial improvement in the precision scaling of quantum simulations for coupled quantum-classical systems. Such systems are found in, e.g., molecular-dynamics simulations within the Born-Oppenheimer approximation. By employing a framework based on the Koopman–von Neumann formulation of classical mechanics, we express the Liouville equation of motion as unitary dynamics and utilize phase kickback from a dynamical quantum simulation to calculate the quantum forces acting on classical particles. This approach allows us to simulate the dynamics of these classical particles without the overheads associated with measuring gradients and solving the equations of motion on a classical computer, resulting in a superpolynomial advantage at the price of increased space complexity. We demonstrate that these simulations can be performed in both microcanonical and canonical ensembles, enabling the estimation of thermodynamic properties from the prepared probability density. Published by the American Physical Society 2024

Simon, Sophia (ORCID:0000000332612338)↗
DOE OSTI2024

Low-Temperature Characterization of a Nonaqueous Liquid Electrolyte for Lithium Batteries

Rechargeable batteries exhibit poor performance at low temperatures due to sluggish ion transport through the electrolytic phase. Ion transport is governed by three transport parameters—conductivity, diffusion coefficient, and the cation transference number with respect to the solvent velocity—and the thermodynamic factor. Understanding how these parameters change with temperature is necessary for designing improved electrolytes. In this work, we combine electrochemical techniques with electrophoretic NMR to determine the temperature dependence of these parameters for a liquid electrolyte, LiTFSI salt dissolved in tetraglyme between −20 and 45 °C. At colder temperatures, all species in the electrolyte tend to move more slowly due to increasing viscosity, which translates to a monotonic decrease in conductivity and diffusion coefficient with decreasing temperature. Surprisingly, we find that the field-induced velocity of solvent molecules at a particular salt concentration is a nonmonotonic function of temperature. The cation transference number with respect to the solvent velocity thus exhibits a complex dependence on temperature and salt concentration. The measured thermodynamic and transport properties are used to predict concentration gradients that will form in a lithium-lithium symmetric cell under a constant applied potential as a function of temperature using concentrated solution theory. The calculated steady current at −20 °C is lower than that at 45 °C by roughly two orders of magnitude.

25 ENERGY STORAGE↗
DOE OSTI2023

Smoothing Lexis diagrams using kernel functions: A contemporary approach

Lexis diagrams are rectangular arrays of event rates indexed by age and period. Analysis of Lexis diagrams is a cornerstone of cancer surveillance research. Typically, population-based descriptive studies analyze multiple Lexis diagrams defined by sex, tumor characteristics, race/ethnicity, geographic region, etc. Inevitably the amount of information per Lexis diminishes with increasing stratification. Several methods have been proposed to smooth observed Lexis diagrams up front to clarify salient patterns and improve summary estimates of averages, gradients, and trends. In this article, we develop a novel bivariate kernel-based smoother that incorporates two key innovations. First, for any given kernel, we calculate its singular values decomposition, and select an optimal truncation point—the number of leading singular vectors to retain—based on the bias-corrected Akaike information criterion. Second, we model-average over a panel of candidate kernels with diverse shapes and bandwidths. The truncated model averaging approach is fast, automatic, has excellent performance, and provides a variance-covariance matrix that takes model selection into account. We present an in-depth case study (invasive estrogen receptor-negative breast cancer incidence among non-Hispanic white women in the United States) and simulate operating characteristics for 20 representative cancers. The truncated model averaging approach consistently outperforms any fixed kernel. Our results support the routine use of the truncated model averaging approach in descriptive studies of cancer.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Stan : A Probabilistic Programming Language

Stan is a probabilistic programming language for specifying statistical models. A Stan program imperatively defines a log probability function over parameters conditioned on specified data and constants. As of version 2.14.0, Stan provides full Bayesian inference for continuous-variable models through Markov chain Monte Carlo methods such as the No-U-Turn sampler, an adaptive form of Hamiltonian Monte Carlo sampling. Penalized maximum likelihood estimates are calculated using optimization methods such as the limited memory Broyden-Fletcher-Goldfarb-Shanno algorithm. Stan is also a platform for computing log densities and their gradients and Hessians, which can be used in alternative algorithms such as variational Bayes, expectation propagation, and marginal inference using approximate integration. To this end, Stan is set up so that the densities, gradients, and Hessians, along with intermediate quantities of the algorithm such as acceptance probabilities, are easily accessible. Stan can also be called from the command line using the cmdstan package, through R using the rstan package, and through Python using the pystan package. All three interfaces support sampling and optimization-based inference with diagnostics and posterior analysis. rstan and pystan also provide access to log probabilities, gradients, Hessians, parameter transforms, and specialized plotting.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Optimizing accuracy of determinations of CO₂ storage capacity and permanence, and designing more efficient storage operations: An example from the Rock Springs Uplift, Wyoming

At a potential injection site on the Rock Springs Uplift in southwest Wyoming, an investigation of confining layers was undertaken to develop and test methodology, identify key data requirements, assess previous injection scenarios relative to detailed confining layer properties, and integrate all findings in order to reduce the uncertainty of CO₂ storage permanence. The assurance of safe and permanent storage of CO₂ at a storage site involves a detailed evaluation of the confining layers. Four suites of field data were recognized as crucial for determining storage permanence relative to the confining layers; seismic, core and petrophysical data from a wellbore, formation fluid samples, and in-situ formation tests. Core and petrophysical data were used to create a vertical heterogenic property model that defined porosity, permeability, displacement pressure, geomechanical strengths, and diagenetic history. These analyses identified four primary confining layers and multiple redundant confining layers. In-situ formation tests were used to evaluate fracture gradients, regional stress fields, baseline microseismic data, step-rate injection tests, and formation perforation responses. Seismic attributes, correlated with the vertical heterogenic property models, were calculated and used to create a 3-D volume model over the entire site. The seismic data provided the vehicle to transform the vertical heterogenic property model into a horizontal heterogenic property model, which allowed for the evaluation of confining layers across the entire study site without risking additional wellbore perforations. Lastly, formation fluids were collected and analyzed for geochemical and isotopic compositions from stacked reservoir systems. These data further tested primary confining layers, by evaluating the evidence of mixing between target reservoirs (mixing would imply an existing breach of primary confining layers). All data were propagated into a dynamic, heterogenic geologic property model used to test various injection scenarios. These tests showed that the study site could retain 25MT of injected CO₂ over an injection lifespan of 50 years. Major findings indicate that active reservoir pressure management through reservoir fluid production (minimum of three production wells) greatly reduces the risk of breaching a confining layer. To address brine production, a well completion and engineering study was incorporated to reduce the risks of scaling and erosion during injection and production. These scenarios suggest that the dolostone within the Mississippian Madison Limestone is the site’s best injection/production target by two orders of magnitude, and that commercial well equipment would meet all performance requirements. This confirms that there are multiple confining layers in southwest Wyoming that are capable of retaining commercial volumes of CO₃, making Wyoming’s Paleozoic reservoirs ideal storage targets for low-risk injection and long-term storage. This study also indicates that column height retention calculations are reduced in a CO₂-brine system relative to a hydrocarbon-brine system, which is an observation that affects all potential CCS sites. Likewise, this study identified the impacts that downhole testing imparts on reservoir fluids, and the likelihood of introducing uncertainty in baseline site assumptions and later modeling.

25 ENERGY STORAGE↗
DOE OSTI2016

On the state of a solar active region before flares and CMEs

Several attempts have been made to find reliable diagnostic tools to determine the state prior to flares and related coronal mass ejections (CMEs) in solar active regions (ARs). Characterization of the level of mixed states is carried out using the Debrecen sunspot Data for 116 flaring ARs. Conditional flare probabilities (CFPs) are calculated for different flaring classes. The association with slow/fast CMEs is examined. Two precursor parameters are introduced: (i) the sum of the (daily averaged) horizontal magnetic gradient G {sub S} (G {sub DS}) and (ii) the separation parameter S{sub l−f}. We found that if S{sub l−f}⩽1 for a flaring AR then the CFP of the expected highest-intensity flare being X-class is more than 70%. If 1⩽S{sub l−f}⩽3 the CFP is more than 45% for the highest-intensity flare(s) to be M-class, and if 3⩽S{sub l−f}⩽13 there is larger than 60% CFP that C-class flare(s) may have the strongest intensity within 48 hr. Next, from analyzing G {sub S} for determining CFP we found: if 5.5⩽log(G{sub S}) ⩽ 6.5, then it is very likely that C-class flare(s) may be the most intense; if 6.5⩽log(G{sub S})⩽7.5 then there is ∼45% CFP that M-class could have the highest intensity; finally, if 7.5⩽log(G{sub S}) then there is at least 70% chance that the strongest energy release will be X-class in the next 48 hr. ARs are unlikely to produce X-class flare(s) if 13⩽S{sub l−f} and log(G {sub S}) ⩽ 5.5. Finally, in terms of providing an estimate of an associated slow/fast CME, we found that, if log(S{sub l−f}) ⩾ 0.4 or log(G{sub DS}) ⩽ 6.5, there is no accompanying fast CME in the following 24 hr.

79 ASTRONOMY AND ASTROPHYSICS↗