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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Rovibrational states of Wigner molecules in spherically symmetric confining potentials

The strong-localization limit of three-dimensional Wigner molecules, in which repulsively interacting particles are confined by a weak spherically symmetric potential, is investigated. An explicit prescription for computation of rovibrational wavefunctions and energies that are asymptotically exact at this limit is presented. The prescription is valid for systems with arbitrary angularly-independent interparticle and confining potentials, including those involving Coulombic and screened (i.e., Yukawa/Debye) interactions. The necessary derivations are greatly simplified by explicit constructions of the Eckart frame and the parity-adapted primitive wavefunctions. The performance of the new formalism is illustrated with the three- and four-electron harmonium atoms at their strong-correlation limits. In particular, the involvement of vibrational modes with the E symmetry is readily pinpointed as the origin of the “anomalous” weak-confinement behavior of the {sup 1}S{sub +} state of the four-electron species that is absent in its {sup 1}D{sub +} companion of the strong-confinement regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Data from Assessing Precipitation, Evapotranspiration, and NDVI as Controls of U.S. Great Plains Plant Production

Productivity throughout the North American Great Plains grasslands is generally considered to be water limited, with the strength of this limitation increasing as precipitation decreases. We hypothesize that cumulative actual evapotranspiration water loss (AET) from April to July is the precipitation‐related variable most correlated to aboveground net primary production (ANPP) in the U.S. Great Plains (GP). We tested this by evaluating the relationship of ANPP to AET, precipitation, and plant transpiration (Tr). We used multi‐year ANPP data from five sites ranging from semiarid grasslands in Colorado and Wyoming to mesic grasslands in Nebraska and Kansas, mean annual NRCS ANPP, and satellite‐derived normalized difference vegetation index (NDVI) data. Results from the five sites showed that cumulative April‐to‐July AET, precipitation, and Tr were well correlated (R2: 0.54–0.70) to annual changes in ANPP for all but the wettest site. AET and Tr were better correlated to annual changes in ANPP compared to precipitation for the drier sites, and precipitation in August and September had little impact on productivity in drier sites. April‐to‐July cumulative precipitation was best correlated (R2 = 0.63) with interannual variability in ANPP in the most mesic site, while AET and Tr were poorly correlated with ANPP at this site. Cumulative growing season (May‐to‐September) NDVI (iNDVI) was strongly correlated with annual ANPP at the five sites (R2 = 0.90). Using iNDVI as a surrogate for ANPP, we found that county‐level cumulative April–July AET was more strongly correlated to ANPP than precipitation for more than 80% of the GP counties, with precipitation tending to perform better in the eastern more mesic portion of the GP. Including the ratio of AET to potential evapotranspiration (PET) improved the correlation of AET to both iNDVI and mean county‐level NRCS ANPP. Accounting for how different precipitation‐related variables control ANPP (AET in drier portion, precipitation in wetter portion) provides opportunity to develop spatially explicit forecasting of ANPP across the GP for enhancing decision‐making by land managers and use of grassland ANPP for biofuels.

Field Data↗
DOE OSTI2013

INVESTIGATING THE CORE MORPHOLOGY-SEYFERT CLASS RELATIONSHIP WITH HUBBLE SPACE TELESCOPE ARCHIVAL IMAGES OF LOCAL SEYFERT GALAXIES

The unified model of active galactic nuclei (AGNs) has provided a successful explanation for the observed diversity of AGNs in the local universe. However, recent analysis of multi-wavelength spectral and image data suggests that the unified model is only a partial theory of AGNs, and may need to be augmented to remain consistent with all observations. Recent studies using high spatial resolution ground- and space-based observations of local AGNs show that Seyfert class and the ''core'' (r {approx}< 1 kpc) host-galaxy morphology are correlated. Currently, this relationship has only been established qualitatively, by visual inspection of the core morphologies of low-redshift (z < 0.035) Seyfert host galaxies. We re-establish this empirical relationship in Hubble Space Telescope optical imaging by visual inspection of a catalog of 85 local (D < 63 Mpc) Seyfert galaxies. We also attempt to re-establish the core morphology-Seyfert class relationship using an automated, non-parametric technique that combines both existing classification parameter methods (the adapted CAS and G-M {sub 20}) and a new method which implements the Source Extractor software for feature detection in unsharp-mask images. This new method is designed explicitly to detect dust features in the images. We use our automated approach to classify the morphology of the AGN cores and determine that Sy2 galaxies visually appear, on average, to have more dust features than Sy1. With the exception of this ''dustiness'' however, we do not measure a strong correlation between the dust morphology and the Seyfert class of the host galaxy using quantitative techniques. We discuss the implications of these results in the context of the unified model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Correlation functions from a unified variational principle: Trial Lie groups

Time-dependent expectation values and correlation functions for many-body quantum systems are evaluated by means of a unified variational principle. It optimizes a generating functional depending on sources associated with the observables of interest. It is built by imposing through Lagrange multipliers constraints that account for the initial state (at equilibrium or off equilibrium) and for the backward Heisenberg evolution of the observables. The trial objects are respectively akin to a density operator and to an operator involving the observables of interest and the sources. We work out here the case where trial spaces constitute Lie groups. This choice reduces the original degrees of freedom to those of the underlying Lie algebra, consisting of simple observables; the resulting objects are labeled by the indices of a basis of this algebra. Explicit results are obtained by expanding in powers of the sources. Zeroth and first orders provide thermodynamic quantities and expectation values in the form of mean-field approximations, with dynamical equations having a classical Lie–Poisson structure. At second order, the variational expression for two-time correlation functions separates–as does its exact counterpart–the approximate dynamics of the observables from the approximate correlations in the initial state. Two building blocks are involved: (i) a commutation matrix which stems from the structure constants of the Lie algebra; and (ii) the second-derivative matrix of a free-energy function. The diagonalization of both matrices, required for practical calculations, is worked out, in a way analogous to the standard RPA. The ensuing structure of the variational formulae is the same as for a system of non-interacting bosons (or of harmonic oscillators) plus, at non-zero temperature, classical Gaussian variables. This property is explained by mapping the original Lie algebra onto a simpler Lie algebra. The results, valid for any trial Lie group, fulfill consistency properties and encompass several special cases: linear responses, static and time-dependent fluctuations, zero- and high-temperature limits, static and dynamic stability of small deviations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Charge transfer rate constants for the carotenoid-porphyrin-C 60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation

Charge transfer rate constants were calculated for the carotenoid-porphyrin-C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran. The calculation was based on mapping the all-atom anharmonic Hamiltonian of this system onto the spin-boson Hamiltonian. The mapping was based on discretizing the spectral density from the time correlation function of the donor–acceptor potential energy gap, as obtained from all-atom molecular dynamics simulations. Different spin-boson Hamiltonians were constructed for each of the possible transitions between the three excited electronic states in two different triad conformations. The rate constants of three possible transitions were calculated via the quantum-mechanically exact Fermi’s golden rule (FGR), as well as a progression of more approximate expressions that lead to the classical Marcus expression. The advantage of the spin-boson approach is that once the mapping is established, the quantum-mechanically exact FGR and the hierarchy of approximations are known in closed form. The classical Marcus charge transfer rate constants obtained with the spin-boson Hamiltonians were found to reproduce those obtained from all-atom simulations with the linearized semiclassical approximation, thereby confirming the equivalence of the two approaches for this system. Furthermore, within the spin-boson Hamiltonian, we also found that the quantum-mechanically exact FGR rate constants were significantly enhanced compared to the classical Marcus theory rate constants for two out of three transitions in one of the two conformations under consideration. The results confirm that mapping to the spin-boson model can yield accurate predictions for charge transfer rate constants in a system as complex as CPC 60 dissolved in tetrahydrofuran.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Conformal symmetry and its breaking in two-dimensional nearly anti-de Sitter space

We study a two-dimensional dilaton gravity system, recently studied by Almheiri and Polchinski, which describes near-extremal black holes, or more generally, nearly AdS 2 spacetimes. The asymptotic symmetries of AdS 2 are all the time reparametrizations of the boundary. These symmetries are spontaneously broken by the AdS 2 geometry and they are explicitly broken by the small deformation away from AdS 2 . This pattern of spontaneous plus explicit symmetry breaking governs the gravitational backreaction of the system. It determines several gravitational properties such as the linear in temperature dependence of the near-extremal entropy as well as the gravitational corrections to correlation functions. These corrections include the ones determining the growth of out-of-time-order correlators that is indicative of chaos. These gravitational aspects can be described in terms of a Schwarzian derivative effective action for a reparametrization.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Assessing precipitation, evapotranspiration, and NDVI as controls of U.S. Great Plains plant production

Productivity throughout the North American Great Plains grasslands is generally considered to be water limited, with the strength of this limitation increasing as precipitation decreases. We hypothesize that cumulative actual evapotranspiration water loss (AET) from April to July is the precipitation-related variable most correlated to aboveground net primary production (ANPP) in the U.S. Great Plains (GP). We tested this by evaluating the relationship of ANPP to AET, precipitation, and plant transpiration (Tr). We used multi-year ANPP data from five sites ranging from semiarid grasslands in Colorado and Wyoming to mesic grasslands in Nebraska and Kansas, mean annual NRCS ANPP, and satellite-derived normalized difference vegetation index (NDVI) data. Results from the five sites showed that cumulative April-to-July AET, precipitation, and Tr were well correlated (R 2 : 0.54–0.70) to annual changes in ANPP for all but the wettest site. AET and Tr were better correlated to annual changes in ANPP compared to precipitation for the drier sites, and precipitation in August and September had little impact on productivity in drier sites. April-to-July cumulative precipitation was best correlated (R 2 = 0.63) with interannual variability in ANPP in the most mesic site, while AET and Tr were poorly correlated with ANPP at this site. Cumulative growing season (May-to-September) NDVI (iNDVI) was strongly correlated with annual ANPP at the five sites (R 2 = 0.90). Using iNDVI as a surrogate for ANPP, we found that county-level cumulative April–July AET was more strongly correlated to ANPP than precipitation for more than 80% of the GP counties, with precipitation tending to perform better in the eastern more mesic portion of the GP. Including the ratio of AET to potential evapotranspiration (PET) improved the correlation of AET to both iNDVI and mean county-level NRCS ANPP. Accounting for how different precipitation-related variables control ANPP (AET in drier portion, precipitation in wetter portion) provides opportunity to develop spatially explicit forecasting of ANPP across the GP for enhancing decision-making by land managers and use of grassland ANPP for biofuels.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Detectors in weakly-coupled field theories

We initiate a study of asymptotic detector operators in weakly-coupled field theories. These operators describe measurements that can be performed at future null infinity in a collider experiment. In a conformal theory they can be identified with light-ray operators, and thus have a direct relation to the spectrum of the theory. After a general discussion of the underlying physical picture, we show how infrared divergences of general detector operators can be renormalized in perturbation theory, and how they give rise to detector anomalous dimensions. We discuss in detail how this renormalization can be performed at the intersections of the Regge trajectories where non-trivial mixing occurs, which is related to the poles in anomalous dimensions at special values of spin. Finally, we discuss novel horizontal trajectories in scalar theories and show how they contribute to correlation functions. Our calculations are done in the example of Φ 4 theory in d = 4 - ϵ dimensions, but the methods are applicable more broadly. At the Wilson-Fisher fixed point our results include an explicit expression for the Pomeron light-ray operator at two loops, as well as a prediction for the value of the Regge intercept at five loops.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Anisotropic jet broadening and jet shape

In this paper, we explore the use of jet substructure as a way of probing phenomena which break the isotropic behavior of jets, such as jet propagation through an anisotropically flowing quark-gluon plasma or spin correlations. We introduce two novel observables for this purpose: the azimuthal-dependent jet broadening and the azimuthal-dependent jet shape, which generalize the traditional isotropic substructure studies. Using Soft-Collinear Effective Theory, we explicitly calculate the jet functions associated with these observables with a standard jet axis and with a Winner-Take-All jet axis in both the resummed and fixed order limits. While our analysis first and foremost establishes the formalism for the azimuthal-dependent jet substructure, it also brings to light new results for jet substructure in the azimuthally integrated case, such as the semi-inclusive jet function and the exclusive jet shape for the Winner-Take-All axis, and the jet broadening in the fixed order region. As an illustrative example for the new formalism we demonstrate that the azimuthal-dependent jet broadening can be used as a direct probe of the transversity parton distribution function in deep inelastic scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Fluctuations of the gluon distribution from the small- x effective action

The computation of observables in high-energy QCD involves an average over stochastic semiclassical small-x gluon fields. The weight of various configurations is determined by the effective action. We introduce a method to study fluctuations of observables, functionals of the small-x fields, which does not explicitly involve dipoles. We integrate out those fluctuations of the semiclassical gluon field under which a given observable is invariant. Thereby we obtain the effective potential for that observable describing its fluctuations about the average. Here, we determine explicitly the effective potential for the covariant gauge gluon distribution both for the McLerran-Venugopalan (MV) model and for a (nonlocal) Gaussian approximation for the small-x effective action. This provides insight into the correlation of fluctuations of the number of hard gluons versus their typical transverse momentum. We find that the spectral shape of the fluctuations of the gluon distribution is fundamentally different in the MV model, where there is a pileup of gluons near the saturation scale, versus the solution of the small-x JIMWLK renormalization group, which generates essentially scale-invariant fluctuations above the absorptive boundary set by the saturation scale.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Site-Selective Polar Compensation of Mott Electrons in a Double-Perovskite Heterointerface

Double-perovskite oxides (DPOs) with two transition metal ions ($A_{2}BB'O_{6}$) offer a fascinating platform for exploring exotic physics and practical applications. Studying these DPOs as ultrathin epitaxial films on single crystalline substrates can add another dimension to engineering electronic, magnetic, and topological phenomena. Understanding the consequence of polarity mismatch between the substrate and the DPO would be the first step toward this broad goal. Here, we investigate this by studying the interface between a prototypical insulating DPO $Nd_{2}NiMnO_{6}$ and a wide band gap insulator $SrTiO_{3}$. The interface is found to be insulating in nature. By combining several experimental techniques and density functional theory, we establish a site-selective charge compensation process that occurs explicitly at the Mn site of the film, leaving the Ni sites inert. We further demonstrate that such surprising selectivity, which cannot be explained by existing mechanisms of polarity compensation, is directly associated with their electronic correlation energy scales. This study establishes the crucial role of Mott physics in polar compensation process and paves the way for designer doping strategies in complex oxides.

density functional theory↗
DOE OSTI2023

Biexcitons are bound in CsPbBr 3 perovskite nanocrystals

Here, we study the energetics of quasiparticle excitations in CsPbBr 3 perovskite nanocrystals using path integral molecular dynamics simulations. Employing detailed molecular models, we elucidate the interplay of anharmonic lattice degrees of freedom, dielectric confinement, and electronic correlation on exciton and biexciton binding energies of a range of nanocrystal sizes. We find generally good agreement with some experimental observations of binding energies and additionally explain the observed size-dependent Stokes shift. The explicit model calculations are compared with simplified approximations to rationalize the lattice contributions to binding. We find that polaron formation significantly reduces exciton binding energies, whereas these effects are negligible for biexciton interactions. While experimentally the binding energy of biexcitons is uncertain, based on our study, we conclude that biexcitons are bound in CsPbBr 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Gluon pseudo-distributions at short distances

We present the results that are necessary in the ongoing lattice calculations of the gluon parton distribution functions (PDFs) within the pseudo-PDF approach. We identify the two-gluon correlator functions that contain the invariant amplitude determining the gluon PDF in the light-cone z^2 \to 0 z 2 → 0 limit, and perform one-loop calculations in the coordinate representation in an explicitly gauge-invariant form. Ultraviolet (UV) terms, which contain \ln (-z^2) ln ( − z 2 ) -dependence cancel in the reduced Ioffe-time distribution (ITD), and we obtain the matching relation between the reduced ITD and the light-cone ITD. Using a kernel form, we get a direct connection between lattice data for the reduced ITD and the normalized gluon PDF.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Predicting Galaxy Star Formation Rates via the Co-evolution of Galaxies and Halos

In this paper, we test the age matching hypothesis that the star formation rate (SFR) of a galaxy is determined by its dark matter halo formation history, and as such, that more quiescent galaxies reside in older halos. This simple model has been remarkably successful at predicting color-based galaxy statistics at low redshift as measured in the Sloan Digital Sky Survey (SDSS). To further test this method with observations, we present new SDSS measurements of the galaxy two-point correlation function and galaxy-galaxy lensing as a function of stellar mass and SFR, separated into quenched and star forming galaxy samples. We find that our age matching model is in excellent agreement with these new measurements. We also employ a galaxy group finder and show that our model is able to predict: (1) the relative SFRs of central and satellite galaxies, (2) the SFR-dependence of the radial distribution of satellite galaxy populations within galaxy groups, rich groups, and clusters and their surrounding larger scale environments, and (3) the interesting feature that the satellite quenched fraction as a function of projected radial distance from the central galaxy exhibits an approx r -.15 slope, independent of environment. The accurate prediction for the spatial distribution of satellites is intriguing given the fact that we do not explicitly model satellite-specific processes after infall, and that in our model the virial radius does not mark a special transition region in the evolution of a satellite, contrary to most galaxy evolution models. The success of the model suggests that present-day galaxy SFR is strongly correlated with halo mass assembly history.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Carbon starvation is absent regardless of season of burn in Liquidambar styraciflua L.

In the Southeastern United States, the function and stability of pine ecosystems depends on frequent low intensity fires. One of the critical effects of frequent fire is the inhibition of hardwood competition by removing above-ground stems (top-kill). Previous long-term studies have correlated early growing season burns with higher understory mortality when compared to dormant season burns. Seasonal differences in mortality from insufficient carbon reserves in roots after leaf flush were posited as the mechanism but this was never explicitly tested. In this experiment, we burned two-year-old pot-grown sweetgums (Liquidambar styraciflua L.) in the dormant season (February), growing season (May), and compared their physiological responses to plants that were unburned. By the end of the first post-burn growing season, mortality was higher after the dormant season burn than the growing season burn and unburned trees had nearly twice the mass of either the burned treatments. Tissue starch concentrations were similar across all treatments highlighting the resiliency of sweetgum carbon stocks to recover from above-ground stem removal regardless of season. We showed the critical importance of top-killing stems regardless of season of burn. Our findings further suggest that dormant season fires can be more lethal to young sweetgum, possibly due to susceptibility of tender new shoots to freezing damage.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Thermal coupling-decoupling mechanism of heat transfer across van der Waals interfaces in n-eicosane

Progress toward improving thermal transport properties of n-eicosane, a promising phase change material for thermal energy storage near human body temperature, is hindered by lack of a general theoretical framework to model thermal interfacial conductance (TIC) of the van der Waals (vdW) force bonded molecular interfaces, which have little compositional/structural mismatch. Combining molecular dynamics simulations at temperatures up to the melting point and a time-domain analysis of interfacial heat currents in individual molecules, we unveil that (1) the heat flux across a molecular vdW interface has an alternating coupling-decoupling pattern at the single molecule level due to thermal fluctuations, and (2) the net heat transfer during the thermally coupled periods is orders of magnitude larger than that during the thermally decoupled periods. Furthermore, we demonstrate that a vdW interface's TIC correlates almost linearly with two atomistic-scale coupling-decoupling parameters: αc and σc, that represent the duration and strength of the thermal coupling, respectively. This thermal coupling-decoupling mechanism proposes a new paradigm that explicitly accounts for the effects of structural flexibility and dynamical fluctuation on heat transfer across molecular interfaces, and will likely provide new insights into modeling thermal transport properties in a wide-ranging soft materials, including self-assembled monolayers, paraffins or lipids.

42 ENGINEERING↗
DOE OSTI2018

Comparative CHARMM and AMOEBA Simulations of Lanthanide Hydration Energetics and Experimental Aqueous-Solution Structures

The accurate understanding of metal ion hydration in solutions is a prerequisite for predicting stability, reactivity, and solubility. Herein, additive CHARMM force field parameters were developed to enable molecular dynamics simulations of lanthanide (Ln) speciation in water. Quantitatively similar to the much more resource-intensive polarizable AMOEBA potential, the CHARMM simulations reproduce the experimental hydration free energies and correlations in the first shell (Ln-oxygen distance and hydration number). Comparisons of difference pair-distribution functions obtained from the two simulation approaches with those from high-energy X-ray scattering experiments reveal good agreement of first coordination sphere correlations for the Lu3+ ion (CHARMM only), but further improvement to both approaches is required to reproduce the broad, non-Gaussian distribution seen from the La3+ experiment. Second-coordination sphere comparisons demonstrate the importance of explicitly including an anion in the simulation. This work describes the usefulness of less resource-intensive additive potentials in some complex chemical systems such as solution environments where multiple interactions have similar energetics. In addition, 3-dimensional descriptions of the La3+ and Lu3+ coordination geometries are extracted from the CHARMM simulations and generally discussed in terms of potential improvements to solute-structure modeling within solution environments.

Qiao, Baofu↗
DOE OSTI2016

Dependence of the rate of LiF ion pairing on the description of molecular interaction

We present an analysis of the dynamics of ion-pairing of Lithium Fluoride (LiF) in aqueous solvent using both detailed molecular simulation as well as reduced models within a Gener- alized Langevin Equation (GLE) framework. We explored the sensitivity of the ion-pairing phenomena to the details of descriptions of molecular interaction, comparing two empirical potentials to explicit quantum based density functional theory. We find quantitative differences in the potentials of mean force for ion-pairing as well as time dependent frictions that lead to variations in the rate constant and reactive flux correlation functions. These details reflect differences in solvent response to ion-pairing between different representations of molecular interaction and influence anharmonicity of the dynamic response. We find that the short time anharmonic response is recovered with a GLE parameterization. Recovery of the details of long time response may require extensions to the reduced model. We show that the utility of using a reduced model leads to a straight forward application of variational transition state the- ory concepts to the condensed phase system. The significance of this is reflected in the analysis of committor distributions and the variation of planar hypersurfaces, leading to an improved understanding of factors that determine the rate of LiF ion-pairing. CJM and GKS are supported by the U.S. Department of Energy‘s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest Na- tional Laboratory (PNNL) is operated for the Department of Energy by Battelle. MDB is grateful for the support of Laboratory Directed Research and Development funding under the auspices of PNNL’s Laboratory Initiative Materials Synthesis and Simulation across Scales (MS3). Additional computing resources were generously allocated by PNNL’s Institutional Computing program. EP acknowledges support from PNNL’s Alternate Sponsored Fellowship program and IMPRS Dres- den.Support to P.J. from the Czech Science Foundation (grant P208/12/G016) and the Academy of Sciences (Praemium Academie award) is gratefully acknowledged.

Pluharova, Eva↗