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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

The Effect of Satellite Observing System Changes on MERRA Water and Energy Fluxes

Because reanalysis data sets offer state variables and fluxes at regular space / time intervals, atmospheric reanalyses have become a mainstay of the climate community for diagnostic purposes and for driving offline ocean and land models. Although one weakness of these data sets is the susceptibility of the flux products to uncertainties because of shortcomings in parameterized model physics, another issue, perhaps less appreciated, is the fact that continual but discreet changes in the evolving observational system, particularly from satellite sensors, may also introduce artifacts in the time series of quantities. In this paper we examine the ability of the NASA MERRA (Modern Era Retrospective Analysis for Research and Applications) and other recent reanalyses to determine variability in the climate system over the satellite record (approx. the last 30 years). In particular we highlight the effect on the reanalysis of discontinuities at the junctures of the onset of passive microwave imaging (Special Sensor Microwave Imager) in late 1987 and, more prominently, with improved sounding and imaging with the Advanced Microwave Sounding Unit, AMSU-A, in 1998. We first examine MERRA fluxes from the perspective of how physical modes of variability (e.g. ENSO events, Pacific Decadal Variability) are contained by artificial step-like trends induced by the onset of new moisture data these two satellite observing systems. Secondly, we show how Redundancy Analysis, a statistical regression methodology, is effective in relating these artifact signals in the moisture and temperature analysis increments to their presence in the physical flux terms (e.g. precipitation, radiation). This procedure is shown to be effective greatly reducing the artificial trends in the flux quantities.

Robertson, Franklin R.↗
DOE OSTI2025

Sensitive Detection of Structural Differences using a Statistical Framework for Comparative Crystallography

Chemical and conformational changes underlie the functional cycles of proteins. Comparative crystallography can reveal these changes over time, over ligands, and over chemical and physical perturbations in atomic detail. A key difficulty, however, is that the resulting observations must be placed on the same scale by correcting for experimental factors. We recently introduced a Bayesian framework for correcting (scaling) X-ray diffraction data by combining deep learning with statistical priors informed by crystallographic theory. To scale comparative crystallography data, we here combine this framework with a multivariate statistical theory of comparative crystallography. By doing so, we find strong improvements in the detection of protein dynamics, element-specific anomalous signal, and the binding of drug fragments.

Hekstra, Doeke R. [Harvard Univ., Cambridge, MA (U↗
DOE OSTI2016

Shocks, Rarefaction Waves, and Current Fluctuations for Anharmonic Chains

The nonequilibrium dynamics of anharmonic chains is studied by imposing an initial domain-wall state, in which the two half lattices are prepared in equilibrium with distinct parameters. Here, we analyse the Riemann problem for the corresponding Euler equations and, in specific cases, compare with molecular dynamics. Additionally, the fluctuations of time-integrated currents are investigated. In analogy with the KPZ equation, their typical fluctuations should be of size t 1/3 and have a Tracy–Widom GUE distributed amplitude. The proper extension to anharmonic chains is explained and tested through molecular dynamics. Our results are calibrated against the stochastic LeRoux lattice gas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Environment-assisted non-Markovian speedup dynamics control

For the damped Jaynes–Cummings model in the weak system–environment coupling regime, a scheme to manipulate the non-Markovian dynamics has been previously proposed in the controllable environment. We here mainly focus on the two-Lorentzian model and the band-gap model, which are composed by adding a new Lorentzian spectrum to the original single-Lorentzian spectrum. By manipulating the parameters of the new added Lorentzian spectrum, i.e., changing the weights of the two Lorentzians, and tuning the spectral width of the new second Lorentzian, the dynamical crossover from Markovian to non-Markovian is achieved in the weak system–environment coupling regime. In addition, according to the controllable non-Markovian dynamics behavior, the roles of the parameters of the environment on the speedup evolution of the system are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A method for determining optimal electric range by considering electric vehicle lightweighting on perceived ownership cost

The limited driving range due to high costs and low energy densities of batteries constraints the battery electric vehicle (BEV) market growth. Lightweighting in theory can reduce energy consumption rate and extend the driving range. The knowledge gap is to quantitatively link the cost-effectiveness of light-weight technologies with range extension and consumer acceptance of BEVs. In this study, a physics-based energy consumption model of BEVs is constructed and associated with a statistics-based model on the basis of travel surveys. A perceived cost of ownership (PCO) is then developed by adding intangible costs to traditional total cost of ownership models. We estimate, at the disaggregate vehicle model and driver level and the aggregate market level, 1) the extended range due to lightweighting for a given battery size; and 2) the optimal electric range based on lightweighting decisions. The cost-effectiveness of lightweighting for BEV range extension is found to vary with income-dependent daily range limitation value, driving patterns and lightweighting technology costs. In general, adopting lightweighting in BEVs is more cost-effective for consumers with higher daily limitation value, as well as for those with higher driving intensity or suitable daily driving patterns. When the lightweighting involves a higher vehicle production cost, less lightweighting could reduce the overall PCO for BEV owners. 4 of the selected top ten BEV models are found to benefit from additional 2.09%–4.45% lightweighting. Finally, the method built in this study can guide automakers in planning R&D investments in battery and lightweighting technologies.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

Current-Induced Forces for Nonadiabatic Molecular Dynamics

We present general first-principles derivation of the expression for current-induced forces. The expression is applicable in nonequilibrium molecular systems with arbitrary intramolecular interactions and for any electron-nuclei coupling. It provides a controlled consistent way to account for quantum effects of nuclear motion around a classical trajectory, accounts for electronic non-Markov character of the friction tensor, and suggests a method for treatment beyond strictly adiabatic approximation. Lastly, we show the connection of the expression with previous studies and discuss effective ways to evaluate the friction tensor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Improving the Quasi‐Biennial Oscillation via a Surrogate‐Accelerated Multi‐Objective Optimization

Accurate simulation of the quasi-biennial oscillation (QBO) is challenging due to uncertainties in representing convectively generated gravity waves. We develop an end-to-end uncertainty quantification workflow that calibrates these gravity wave processes in E3SM for a realistic QBO. Central to our approach is a domain knowledge-informed, compressed representation of high-dimensional spatio-temporal wind fields. By employing a parsimonious statistical model that learns the fundamental frequency from complex observations, we extract interpretable and physically meaningful quantities capturing key attributes. Building on this, we train a probabilistic surrogate model that approximates the fundamental characteristics of the QBO as functions of critical physics parameters governing gravity wave generation. Leveraging the Karhunen–Loève decomposition, our surrogate efficiently represents these characteristics as a set of orthogonal features, capturing cross-correlations among multiple physics quantities evaluated at different pressure levels and enabling rapid surrogate-based inference at a fraction of the computational cost of full-scale simulations. Finally, we analyze the inverse problem using a multi-objective approach. Our study reveals a tension between amplitude and period that constrains the QBO representation, precluding a single optimal solution. To navigate this, we quantify the bi-criteria trade-off and generate a set of Pareto optimal parameter values that balance the conflicting objectives. This integrated workflow improves the fidelity of QBO simulations and offers a versatile template for uncertainty quantification in complex geophysical models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Uptake of N 2 O 5 by aqueous aerosol unveiled using chemically accurate many-body potentials

The reactive uptake of N 2 O 5 to aqueous aerosol is a major loss channel for nitrogen oxides in the troposphere. Despite its importance, a quantitative picture of the uptake mechanism is missing. Here we use molecular dynamics simulations with a data-driven many-body model of coupled-cluster accuracy to quantify thermodynamics and kinetics of solvation and adsorption of N 2 O 5 in water. The free energy profile highlights that N 2 O 5 is selectively adsorbed to the liquid–vapor interface and weakly solvated. Accommodation into bulk water occurs slowly, competing with evaporation upon adsorption from gas phase. Leveraging the quantitative accuracy of the model, we parameterize and solve a reaction–diffusion equation to determine hydrolysis rates consistent with experimental observations. We find a short reaction–diffusion length, indicating that the uptake is dominated by interfacial features. The parameters deduced here, including solubility, accommodation coefficient, and hydrolysis rate, afford a foundation for which to consider the reactive loss of N 2 O 5 in more complex solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

An analytic formula for the relativistic incoherent Thomson backscattering spectrum for a drifting bi-Maxwellian plasma

An analytic formula has been derived for the relativistic incoherent Thomson backscattering spectrum for a drifting anisotropic plasma when the scattering vector is parallel to the drifting direction. The shape of the scattering spectrum is insensitive to the electron temperature perpendicular to the scattering vector, but its amplitude may be modulated. As a result, while the measured temperature correctly represents the electron distribution parallel to the scattering vector, the electron density may be underestimated when the perpendicular temperature is higher than the parallel temperature. Since the scattering spectrum in shorter wavelengths is greatly enhanced by the existence of drift, the diagnostics might be used to measure local electron current density in fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Ionic liquids—Conventional solvent mixtures, structurally different but dynamically similar

In more ways than one, pure ionic liquids (ILs) can be seen as mixtures. By definition they are comprised of cationic and anionic components and they also possess dual charge and apolar characteristics. We recently uncovered interesting dynamical behavior [Araque et al., J. Phys. Chem. B 119(23), 7015 (2015)] that can be ascribed to this duality. For small neutral solutes local friction can be high in certain regions and much lower in others. It is only reasonable to ask whether this interesting behavior is unique to ILs or is also common in certain conventional solvent mixtures such as dimethylsufoxide/glycerol for which the viscosity can be tuned to be similar. We make the case that the latter scenario is correct and that whereas viscous conventional solvent mixtures are structurally very different from ILs, dynamically they are not. From the perspective of a solute that is small, both ILs and viscous conventional solvent mixtures display frictionally stiff and soft regions associated with cage and jump diffusive regimes. In the case of ILs these are associated with charge-enhanced and charge-depleted liquid regions, whereas in the case of the conventional solvents by the distinct frictional properties of the two components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Determination of deuterium–tritium critical burn-up parameter by four temperature theory

Conditions for thermonuclear burn-up of an equimolar mixture of deuterium-tritium in non-equilibrium plasma have been investigated by four temperature theory. The photon distribution shape significantly affects the nature of thermonuclear burn. In three temperature model, the photon distribution is Planckian but in four temperature theory the photon distribution has a pure Planck form below a certain cut-off energy and then for photon energy above this cut-off energy makes a transition to Bose-Einstein distribution with a finite chemical potential. The objective was to develop four temperature theory in a plasma to calculate the critical burn up parameter which depends upon initial density, the plasma components initial temperatures, and hot spot size. All the obtained results from four temperature theory model are compared with 3 temperature model. It is shown that the values of critical burn-up parameter calculated by four temperature theory are smaller than those of three temperature model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Dynamics of photoexcited Ba{sup +} cations in {sup 4}He nanodroplets

We present a joint experimental and theoretical study on the desolvation of Ba{sup +} cations in {sup 4}He nanodroplets excited via the 6p ← 6s transition. The experiments reveal an efficient desolvation process yielding mainly bare Ba{sup +} cations and Ba{sup +}He{sub n} exciplexes with n = 1 and 2. The speed distributions of the ions are well described by Maxwell-Boltzmann distributions with temperatures ranging from 60 to 178 K depending on the excitation frequency and Ba{sup +} He{sub n} exciplex size. These results have been analyzed by calculations based on a time-dependent density functional description for the helium droplet combined with classical dynamics for the Ba{sup +}. In agreement with experiment, the calculations reveal the dynamical formation of exciplexes following excitation of the Ba{sup +} cation. In contrast to experimental observation, the calculations do not reveal desolvation of excited Ba{sup +} cations or exciplexes, even when relaxation pathways to lower lying states are included.

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

Structures of glass-forming liquids by x-ray scattering: Glycerol, xylitol, and D-sorbitol

In this work, synchrotron X-ray scattering has been used to investigate three liquid polyalcohols of different sizes (glycerol, xylitol and D-sorbitol) from above the glass transition temperatures $T_g$ to below. We focus on two structural orders: the association of the polar OH groups by hydrogen bonds (HBs) and the packing of the non-polar hydrocarbon groups. We find that the two structural orders evolve very differently reflecting the different natures of bonding. Upon cooling from 400 K, the O$\cdots$O correlation at 2.8 Å increases significantly in all three systems, indicating more HBs, until kinetic arrest at $T_g$; the increase is well described by an equilibrium between bonded and non-bonded OH with ΔH = 9.1 kJ/mol and ΔS = 13.4 J/mol/K. When heated above $T_g$, glycerol loses the fewest HBs per OH, followed by xylitol and by D-sorbitol, in the same order the number of OH groups per molecule increases (3, 5, and 6). The pair correlation functions of all three liquids show exponentially damped density modulations of wavelength 4.5 Å, which are associated with the main scattering peak and with the intermolecular C$\cdots$C correlation. In this respect, glycerol is the most ordered with the most persistent density ripples, followed by D-sorbitol and by xylitol. Heating above $T_g$ causes faster damping of the density ripples with the rate of change being the slowest in xylitol, followed by glycerol and by D-sorbitol. Given the different dynamic fragility of the three liquids (glycerol being the strongest and D-sorbitol the most fragile), we relate our results to the current theories of the structural origin for the difference. We find that the fragility difference is better understood on the basis of the thermal stability of HB clusters than that of the structure associated with the main scattering peak.

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

Modified Fermi’s golden rule rate expressions

Fermi’s golden rule (FGR) serves as the basis for many expressions of spectroscopic observables and quantum transition rates. The utility of FGR has been demonstrated through decades of experimental confirmation. However, there still remain important cases where the evaluation of a FGR rate is ambiguous or ill-defined. Examples are cases where the rate has divergent terms due to the sparsity in the density of final states or time dependent fluctuations of system Hamiltonians. Strictly speaking, assumptions of FGR are no longer valid for such cases. However, it is still possible to define modified FGR rate expressions that are useful as effective rates. The resulting modified FGR rate expressions resolve a long standing ambiguity often encountered in using FGR and offer more reliable ways to model general rate processes. Finally, simple model calculations illustrate the utility and implications of new rate expressions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

THE SPATIAL STRUCTURE OF YOUNG STELLAR CLUSTERS. III. PHYSICAL PROPERTIES AND EVOLUTIONARY STATES

We analyze the physical properties of stellar clusters that are detected in massive star-forming regions in the MYStIX project—a comparative, multiwavelength study of young stellar clusters within 3.6 kpc that contain at least one O-type star. Tabulated properties of subclusters in these regions include physical sizes and shapes, intrinsic numbers of stars, absorptions by the molecular clouds, and median subcluster ages. Physical signs of dynamical evolution are present in the relations of these properties, including statistically significant correlations between subcluster size, central density, and age, which are likely the result of cluster expansion after gas removal. We argue that many of the subclusters identified in Paper I are gravitationally bound because their radii are significantly less than what would be expected from freely expanding clumps of stars with a typical initial stellar velocity dispersion of ∼3 km s{sup −1} for star-forming regions. We explore a model for cluster formation in which structurally simpler clusters are built up hierarchically through the mergers of subclusters—subcluster mergers are indicated by an inverse relation between the numbers of stars in a subcluster and their central densities (also seen as a density versus radius relation that is less steep than would be expected from pure expansion). We discuss implications of these effects for the dynamical relaxation of young stellar clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Measurement of off-shell Higgs boson production in the $H^*\rightarrow ZZ\rightarrow 4\ell$ decay channel using a neural simulation-based inference technique in 13 TeV pp collisions with the ATLAS detector

A measurement of off-shell Higgs boson production in the $H^*\to ZZ\to 4\ell$ decay channel is presented. The measurement uses 140 fb −1 of proton–proton collisions at $\sqrt{s} = 13$ TeV collected by the ATLAS detector at the Large Hadron Collider and supersedes the previous result in this decay channel using the same dataset. The data analysis is performed using a neural simulation-based inference method, which builds per-event likelihood ratios using neural networks. The observed (expected) off-shell Higgs boson production signal strength in the $ZZ\to 4\ell$ decay channel at 68% CL is $0.87^{+0.75}_{-0.54}$ ($1.00^{+1.04}_{-0.95}$ ). The evidence for off-shell Higgs boson production using the $ZZ\to 4\ell$ decay channel has an observed (expected) significance of 2.5σ (1.3σ). The expected result represents a significant improvement relative to that of the previous analysis of the same dataset, which obtained an expected significance of 0.5σ. When combined with the most recent ATLAS measurement in the $ZZ\to 2\ell 2\nu$ decay channel, the evidence for off-shell Higgs boson production has an observed (expected) significance of 3.7σ (2.4σ). The off-shell measurements are combined with the measurement of on-shell Higgs boson production to obtain constraints on the Higgs boson total width. The observed (expected) value of the Higgs boson width at 68% CL is $4.3^{+2.7}_{-1.9}$ ($4.1^{+3.5}_{-3.4}$ ) MeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

The impact of anisotropic redshift distributions on angular clustering

A leading way to constrain physical theories from cosmological observations is to test their predictions for the angular clustering statistics of matter tracers, a technique that is set to become ever more central with the next generation of large imaging surveys. Interpretation of this clustering requires knowledge of the projection kernel, or the redshift distribution of the sources, and the typical assumption is an isotropic redshift distribution for the objects. However, variations in the kernel are expected across the survey footprint due to photometric variations and residual observational systematic effects. Here, we develop the formalism for anisotropic projection and present several limiting cases that elucidate the key aspects. We quantify the impact of anisotropies in the redshift distribution on a general class of angular two-point statistics. In particular, we identify a mode-coupling effect that can add power to auto-correlations, including galaxy clustering and cosmic shear, and remove it from certain cross-correlations. If the projection anisotropy is primarily at large scales, the mode-coupling depends upon its variance as a function of redshift; furthermore, it is often of similar shape to the signal. In contrast, the cross-correlation of a field whose selection function is anisotropic with another one featuring no such variations — such as CMB lensing — is immune to these effects. We discuss explicitly several special cases of the general formalism including galaxy clustering, galaxy-galaxy lensing, cosmic shear and cross-correlations with CMB lensing, and publicly release a code to compute the biases.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: N-body mock challenge for the eBOSS emission line galaxy sample

ABSTRACT Cosmological growth can be measured in the redshift space clustering of galaxies targeted by spectroscopic surveys. Accurate prediction of clustering of galaxies will require understanding galaxy physics, which is a very hard and highly non-linear problem. Approximate models of redshift space distortion (RSD) take a perturbative approach to solve the evolution of dark matter and galaxies in the universe. In this paper, we focus on extended Baryon Oscillation Spectroscopic (eBOSS) emission line galaxies (ELGs) that live in intermediate mass haloes. We create a series of mock catalogues using haloes from the Multidark and outer rim dark matter only N-body simulations. Our mock catalogues include various effects inspired by baryonic physics such as assembly bias and the characteristics of satellite galaxies kinematics, dynamics, and statistics deviating from dark matter particles. We analyse these mocks using the TNS RSD model in Fourier space and the convolution Lagrangian perturbation theory (CLPT) in configuration space. We conclude that these two RSD models provide an unbiased measurement of RSD within the statistical error of our mocks. We obtain the conservative theoretical systematic uncertainty of $3.3{{\ \rm per\ cent}}$, $1.8{{\ \rm per\ cent}}$, and $1.5{{\ \rm per\ cent}}$ in fσ8, α∥, and α⊥, respectively, for the TNS and CLPT models. We note that the estimated theoretical systematic error is an order of magnitude smaller than the statistical error of the eBOSS ELG sample and hence are negligible for the purpose of the current eBOSS ELG analysis.

Alam, Shadab↗