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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Experimental and Theoretical Study of Azimuth Angle and Polarization Dependences of Sum-Frequency-Generation Vibrational Spectral Features of Uniaxially Aligned Cellulose Crystals

Comprehensive interpretation of vibrational sum-frequency-generation (SFG) spectroscopic features of SFG-active nanodomains interspersed in amorphous bulk requires the knowledge of nonlinear susceptibility, χ ijk (2) , of the SFG-active phase as a function of its spatial arrangement in the bulk as well as the polarizations of the probe lights. Our work reports the full analysis of the azimuth angle and polarization dependence of SFG signals from a control sample consisting of uniaxially aligned cellulose Iβ crystals. The χ ijk (2) terms of cellulose were estimated from quantum mechanics calculations using time-dependent density functional theory (TD-DFT), and a simple structural model was built with truncated glucose dimers. The theoretical azimuth angle and polarization dependences of characteristic CH/CH 2 and OH stretch modes of cellulose were compared with the experimentally observed trends. These comparisons revealed that the relative polarity of crystallites within the SFG coherence length, the random quasi phase-matching of polycrystalline domains, and the preferential packing of crystallites in the bulk play important roles governing the spectral features. Compared to that of small molecules, the difference between chiral and achiral responses in SFG spectra is more difficult to confirm because of the inhomogeneous distribution of crystallites in the bulk sample.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

The use of copulas to practical estimation of multivariate stochastic differential equation mixed effects models

A system of stochastic differential equations (SDE) with mixed-effects parameters and multivariate normal copula density function were used to develop tree height model for Scots pine trees in Lithuania. A two-step maximum likelihood parameter estimation method is used and computational guidelines are given. After fitting the conditional probability density functions to outside bark diameter at breast height, and total tree height, a bivariate normal copula distribution model was constructed. Predictions from the mixed-effects parameters SDE tree height model calculated during this research were compared to the regression tree height equations. The results are implemented in the symbolic computational language MAPLE.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The Effective Field Theory of Large Scale Structures at two loops

Here, large scale structure surveys promise to be the next leading probe of cosmological information. It is therefore crucial to reliably predict their observables. The Effective Field Theory of Large Scale Structures (EFTofLSS) provides a manifestly convergent perturbation theory for the weakly non-linear regime of dark matter, where correlation functions are computed in an expansion of the wavenumber k of a mode over the wavenumber associated with the non-linear scale k NL . Since most of the information is contained at high wavenumbers, it is necessary to compute higher order corrections to correlation functions. After the one-loop correction to the matter power spectrum, we estimate that the next leading one is the two-loop contribution, which we compute here. At this order in k/k NL , there is only one counterterm in the EFTofLSS that must be included, though this term contributes both at tree-level and in several one-loop diagrams. We also discuss correlation functions involving the velocity and momentum fields. We find that the EFTofLSS prediction at two loops matches to percent accuracy the non-linear matter power spectrum at redshift zero up to k~ 0.6 h Mpc –1 , requiring just one unknown coefficient that needs to be fit to observations. Given that Standard Perturbation Theory stops converging at redshift zero at k~ 0.1 h Mpc –1 , our results demonstrate the possibility of accessing a factor of order 200 more dark matter quasi-linear modes than naively expected. If the remaining observational challenges to accessing these modes can be addressed with similar success, our results show that there is tremendous potential for large scale structure surveys to explore the primordial universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Global leaf trait estimates biased due to plasticity in the shade

The study of leaf functional trait relationships, the so-called leaf economics spectrum , is based on the assumption of high-light conditions (as experienced by sunlit leaves). Owing to the exponential decrease of light availability through canopies, however, the vast majority of the world's vegetation exists in at least partial shade. Plant functional traits vary in direct dependence of light availability, with different traits varying to different degrees, sometimes in conflict with expectations from the economic spectrum. This means that the derived trait relationships of the global leaf economic spectrum are probably dependent on the extent to which observed data in existing large-scale plant databases represent high-light conditions. Here, using an extensive worldwide database of within-canopy gradients of key physiological, structural and chemical traits, along with three different global trait databases we show that: (1) accounting for light-driven trait plasticity can reveal novel trait relationships, particularly for highly plastic traits (for example, the relationship between net assimilation rate per area (A a ) and leaf mass per area (LMA)); and (2) a large proportion of leaf traits in current global plant databases reported as measured in full sun were probably measured in the shade. Our results show that even though the majority of leaves exist in the shade, along with a large proportion of observations, our current understanding is too focused on conditions in the sun.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Localized Active Space Pair-Density Functional Theory

Accurate quantum chemical methods for the prediction of spin-state energy gaps for strongly correlated systems are computationally expensive and scale poorly with the size of the system. This makes calculations for many experimentally interesting molecules impractical even with abundant computational resources. Previous work has shown that the localized active space (LAS) self-consistent field (SCF) method can be an efficient way to obtain multiconfiguration SCF wave functions of comparable quality to the corresponding complete active space (CAS) ones. To obtain quantitative results, a post-SCF method is needed to estimate the complete correlation energy. One such method is multiconfiguration pair-density functional theory (PDFT), which calculates the energy based on the density and on-top pair density obtained from a multiconfiguration wave function. In this work, we introduce localized-active-space PDFT, which uses a LAS wave function for subsequent PDFT calculations. The method is tested by computing spin-state energies and gaps in conjugated organic molecules and a bimetallic compound and comparing to the corresponding CAS-PDFT values.

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

Phylogenomics databases for facilitating functional genomics in rice

The completion of whole genome sequence of rice (Oryza sativa) has significantly accelerated functional genomics studies. Prior to the release of the sequence, only a few genes were assigned a function each year. Since sequencing was completed in 2005, the rate has exponentially increased. As of 2014, 1,021 genes have been described and added to the collection at The Overview of functionally characterized Genes in Rice online database (OGRO). Despite this progress, that number is still very low compared with the total number of genes estimated in the rice genome. One limitation to progress is the presence of functional redundancy among members of the same rice gene family, which covers 51.6 % of all non-transposable element-encoding genes. There remain a significant portion or rice genes that are not functionally redundant, as reflected in the recovery of loss-of-function mutants. To more accurately analyze functional redundancy in the rice genome, we have developed a phylogenomics databases for six large gene families in rice, including those for glycosyltransferases, glycoside hydrolases, kinases, transcription factors, transporters, and cytochrome P450 monooxygenases. In this review, we introduce key features and applications of these databases. We expect that they will serve as a very useful guide in the post-genomics era of research.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2010

Estimate of Undulator Magnet Damage Due to Beam Finder Wire Measurements

Beam Finder Wire (BFW) devices will be installed at each break in the Undulator magnet line. These devices will scan small wires across the beam causing some electrons to lose energy through bremsstrahlung. The degraded electrons are subsequently detected downstream of a set of vertical dipole magnets after they pass through the vacuum chamber. This signal can then be used to accurately determine the beam position with respect to the BFW wire. The choice of the wire diameter, scan speed, and operating parameters, depends on the trade-off between the signal size and the radiation damage to the undulator magnets. In this note I estimate the rate of undulator magnet damage that results from scanning as a function of, wire size, scan speed, and average beam current. A separate analysis of the signal size was carried out by Wu. The damage estimate is primarily based on two sources: the first, Fasso, is used to estimate the amount of radiation generated and then absorbed by the magnets; the second, Alderman et. al., is used to estimate the amount of damage the magnet undergoes as a result of the absorbed radiation. Fasso performed a detailed calculation of the radiation, including neutron fluence, that results from a the electron beam passing through a 100 micron diamond foil inserted just in front of the undulator line. Fasso discussed the signficance of various types of radiation and stated that photoneutrons probably play a major role. The estimate in this paper assumes the neutron fluence is the only significant cause of radiation-induced demagnetization. The specific results I use from Fasso's paper are reproduced here in Figure 1, which shows the radial distribution of the integrated neutron fluence per day in the undulator magnets, and Figure 2, which shows the absorbed radiation dose all along the undulator line. In the longitudinal dimension, Fasso's calculation, (see Figure 2), shows that the radiation dose is widely distributed all along the undulator line, but is highest around 70 m from the front of the undulator line where the foil is. At the 70 m point, for the purpose of calculating the demagnetization, I chose a conservative estimate for the effective neutron flux of 1.0 x 10{sup 13} n/cm{sup 2}/day. As can be seen in Figure 1, this choice is representative of the flux nearest the beam where it is the highest. A less conservative estimate, but perhaps more accurate, estimate of the effective flux, would be the average flux in the magnet block, which is roughly one half as much.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Fourier band-power E/B-mode estimators for cosmic shear

We introduce new Fourier band-power estimators for cosmic shear data analysis and E/B-mode separation. We consider both the case where one performs E/B-mode separation and the case where one does not. The resulting estimators have several nice properties which make them ideal for cosmic shear data analysis. First, they can be written as linear combinations of the binned cosmic shear correlation functions. Secondly, they account for the survey window function in real-space. Thirdly, they are unbiased by shape noise since they do not use correlation function data at zero separation. Fourthly, the band-power window functions in Fourier space are compact and largely non-oscillatory. Fifthly, they can be used to construct band-power estimators with very efficient data compression properties. In particular, we find that all of the information on the parameters Ωm, σ8 and ns in the shear correlation functions in the range of ~10–400 arcmin for single tomographic bin can be compressed into only three band-power estimates. Finally, we can achieve these rates of data compression while excluding small-scale information where the modelling of the shear correlation functions and power spectra is very difficult. Given these desirable properties, these estimators will be very useful for cosmic shear data analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Estimation of reactive fluxes in gradient stochastic systems using an analogy with electric circuits

Highlights: •The MaxFlux functional should be called the resistivity functional. •A Hamilton–Jacobi approach for computing transition paths in collective variables. •Conversion of the network of reactive channels into an electric circuit. •Test on the Alanine-Dipeptide. Perfect agreement. •Application to the problem of CO escape from Myoglobin. -- Abstract: We propose an approach for finding dominant reactive channels and calculating percentages of reactive flux through each channel in chemical systems driven by a deterministic potential force and a small thermal noise. We assume that the temperature is low enough so that the reactive flux focuses around a finite number of paths connecting the reactant and the product states. These paths can be found in a systematic way by solving a Hamilton–Jacobi equation for the so called MaxFlux functional. We argue that the name “MaxFlux” is misleading: it should be called the resistivity functional instead. Once the network of transition paths is found, one can define an equivalent electric circuit and find the currents through each of its wires. These currents give estimates of the reactive flux along the corresponding transition paths. We test our approach on the problem of finding transition paths in the Alanine-Dipeptide with two dihedral angles where the reactive current can be computed exactly. The percentages of the reactive flux through each reactive channel given by our approach turn out to be in remarkable agreement with the exact ones. We apply this approach to the problem of finding escape paths of a CO molecule from a Myoglobin protein. We find a collection of exit locations and establish percentages of the reactive flux through each of them.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian

While first-principles density functional theory (DFT)-based models have been effective in capturing the physics of ferroelectric phase transitions in BaTiO 3 , PbTiO 3 , and KNbO 3 , quantitative estimates of the transition temperatures (T C ) have errors that are believed to originate from the errors in estimating lattice constants obtained within the local density approximation (LDA) and generalized gradient approximation (GGA) of DFT. The recently developed strongly constrained and appropriately normed (SCAN) meta-GGA functional has been shown to be quite accurate in the estimation of lattice constants. Here, we present a quantitative analysis of the estimates of ferroelectric ground-state properties of eight perovskite oxides and transition temperatures of BaTiO 3 , PbTiO 3 , and KNbO 3 obtained with molecular dynamics simulations using an effective Hamiltonian derived from the SCAN meta-GGA-based DFT. Relative to LDA, we find an improvement in the estimates of T C , which arises from the changes in the calculated strain-phonon, anharmonic coupling constants, and strength of ferroelectric instabilities, i.e., frequencies of the soft modes. We also assess the errors in T C originating from approximately integrating out the high-energy phonons during construction of the model Hamiltonian through estimates of the effects of fourth-order couplings between the soft mode and higher-energy modes of BaTiO 3 , PbTiO 3 , and KNbO 3 . We find that inclusion of these anharmonic couplings results in deeper double-well energy functions of ferroelectric distortions and further improvement in the estimates of transition temperatures. Consistently improved estimates of lattice constants and transition temperatures with the SCAN meta-GGA calculations augur well for their use in simulations of superlattices or heterostructures of perovskite oxides, in which the effects of lattice matching are critical.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Potential and limitations of inferring ecosystem photosynthetic capacity from leaf functional traits

Abstract The aim of this study was to systematically analyze the potential and limitations of using plant functional trait observations from global databases versus in situ data to improve our understanding of vegetation impacts on ecosystem functional properties ( EFP s). Using ecosystem photosynthetic capacity as an example, we first provide an objective approach to derive robust EFP estimates from gross primary productivity ( GPP ) obtained from eddy covariance flux measurements. Second, we investigate the impact of synchronizing EFP s and plant functional traits in time and space to evaluate their relationships, and the extent to which we can benefit from global plant trait databases to explain the variability of ecosystem photosynthetic capacity. Finally, we identify a set of plant functional traits controlling ecosystem photosynthetic capacity at selected sites. Suitable estimates of the ecosystem photosynthetic capacity can be derived from light response curve of GPP responding to radiation (photosynthetically active radiation or absorbed photosynthetically active radiation). Although the effect of climate is minimized in these calculations, the estimates indicate substantial interannual variation of the photosynthetic capacity, even after removing site‐years with confounding factors like disturbance such as fire events. The relationships between foliar nitrogen concentration and ecosystem photosynthetic capacity are tighter when both of the measurements are synchronized in space and time. When using multiple plant traits simultaneously as predictors for ecosystem photosynthetic capacity variation, the combination of leaf carbon to nitrogen ratio with leaf phosphorus content explains the variance of ecosystem photosynthetic capacity best (adjusted R 2 = 0.55). Overall, this study provides an objective approach to identify links between leaf level traits and canopy level processes and highlights the relevance of the dynamic nature of ecosystems. Synchronizing measurements of eddy covariance fluxes and plant traits in time and space is shown to be highly relevant to better understand the importance of intra‐ and interspecific trait variation on ecosystem functioning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Linear Distribution System State Estimation Using Synchrophasor Data and Pseudo-Measurement

State estimation is often a challenging task in distribution systems due to deploying a limited number of measurement devices. Moreover, the integration of precise distributionlevel phasor measurement unites, a.k.a micro-PMUs, along with inaccurate pseudo-measurements in state estimation introduces another challenge. These issues might decrease the efficiency of traditional standard weighted least squares (WLS) for distribution system state estimation. This paper proposes a novel linear distribution system state estimation with taken different types of measurements, including micro-PMU measurements and line current measurements, into account. To involve pseudomeasurements into the linear state estimation, a linearization method based on the Taylor’s approximation is adopted to reformulate pseudo-measurement functions in a linear form. The results obtained via numerical simulations show that the proposed linear state estimation method performs similarly to the standard nonlinear WLS estimator. In addition, the sensitivity analyses results show that our method has a better performance compared to WLS once a limited number of highly precise micro-PMUs are accompanied with inaccurate pseudo-measurements in state estimation.

State estimation Distribution system Micro-PMU Lin↗
DOE OSTI2013

A QUALITATIVE METHOD TO ESTIMATE HSI DISPLAY COMPLEXITY

There is mounting evidence that complex computer system displays in control rooms contribute to cognitive complexity and, thus, to the probability of human error. Research shows that reaction time increases and response accuracy decreases as the number of elements in the display screen increase. However, in terms of supporting the control room operator, approaches focusing on addressing display complexity solely in terms of information density and its location and patterning, will fall short of delivering a properly designed interface. This paper argues that information complexity and semantic complexity are mandatory components when considering display complexity and that the addition of these concepts assists in understanding and resolving differences between designers and the preferences and performance of operators. This paper concludes that a number of simplified methods, when combined, can be used to estimate the impact that a particular display may have on the operator's ability to perform a function accurately and effectively. We present a mixed qualitative and quantitative approach and a method for complexity estimation.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Representing Complex Systems as Graphs for Debugging and Predictive Maintenance-Preliminary Thoughts

Representing complex systems as graphs enables use of mathematical tools to identify faults or predict failures. Graph nodes correspond to individual modules or subsystems, and edges link coupled system parts. ‘Probes’ measure the node outputs, monitoring the system health for unexpected behavior. Assuming one cannot probe every point, within a system, the fault correlates to a region—not necessarily the specific location. Bayesian networks trained to understand fault patterns can accurately identify the source. The diagnostic tool described aides debugging by pinpointing system failure causes. For predictive maintenance, probe data develop probability distribution functions describing subsystem mean time to failure. Unit lifetime can be estimated through these probability distributions. Two approaches include using Bayesian classifiers to infer the system failure source and developing maintenance schedules by treating systems as collections of random variables. When failure behavior does not follow a closed form function, use of similarity models is proposed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

NEW CONSTRAINTS ON MASS-DEPENDENT DISRUPTION OF STAR CLUSTERS IN M51

We use UBVI H{alpha} images of the Whirlpool galaxy, M51, taken with the Advanced Camera for Surveys and WFPC2 cameras on the Hubble Space Telescope (HST) to select star clusters, and to estimate their masses and ages by comparing their observed colors with predictions from population synthesis models. We construct the mass function of intermediate-age (1-4 x 10{sup 8} yr) clusters, and find that it is well described by a power law, {psi}(M) {proportional_to} M{sup {beta}}, with {beta} = -2.1 {+-} 0.2, for clusters more massive than M {approx} 6 x 10{sup 3} M{sub sun}. This extends the mass function of intermediate-age clusters in M51 to masses lower by nearly a factor of five over previous determinations. The mass function does not show evidence for curvature at either the high or low mass end. This shape indicates that there is no evidence for the earlier disruption of lower mass clusters compared with their higher mass counterparts (i.e., no mass-dependent disruption) over the observed range of masses and ages, or for a physical upper mass limit M{sub C} with which clusters in M51 can form. These conclusions differ from previous suggestions based on poorer-quality HST observations. We discuss their implications for the formation and disruption of the clusters. Ages of clusters in two 'feathers', stellar features extending from the outer portion of a spiral arm, show that the feather with a larger pitch angle formed earlier, and over a longer period, than the other.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Combining pairwise structural similarity and deep learning interface contact prediction to estimate protein complex model accuracy in CASP15

Abstract Estimating the accuracy of quaternary structural models of protein complexes and assemblies (EMA) is important for predicting quaternary structures and applying them to studying protein function and interaction. The pairwise similarity between structural models is proven useful for estimating the quality of protein tertiary structural models, but it has been rarely applied to predicting the quality of quaternary structural models. Moreover, the pairwise similarity approach often fails when many structural models are of low quality and similar to each other. To address the gap, we developed a hybrid method (MULTICOM_qa) combining a pairwise similarity score (PSS) and an interface contact probability score (ICPS) based on the deep learning inter‐chain contact prediction for estimating protein complex model accuracy. It blindly participated in the 15th Critical Assessment of Techniques for Protein Structure Prediction (CASP15) in 2022 and performed very well in estimating the global structure accuracy of assembly models. The average per‐target correlation coefficient between the model quality scores predicted by MULTICOM_qa and the true quality scores of the models of CASP15 assembly targets is 0.66. The average per‐target ranking loss in using the predicted quality scores to rank the models is 0.14. It was able to select good models for most targets. Moreover, several key factors (i.e., target difficulty, model sampling difficulty, skewness of model quality, and similarity between good/bad models) for EMA are identified and analyzed. The results demonstrate that combining the multi‐model method (PSS) with the complementary single‐model method (ICPS) is a promising approach to EMA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Path integral Monte Carlo simulations of H{sub 2} adsorbed to lithium-doped benzene: A model for hydrogen storage materials

Finite temperature quantum and anharmonic effects are studied in H{sub 2}–Li{sup +}-benzene, a model hydrogen storage material, using path integral Monte Carlo (PIMC) simulations on an interpolated potential energy surface refined over the eight intermolecular degrees of freedom based upon M05-2X/6-311+G(2df,p) density functional theory calculations. Rigid-body PIMC simulations are performed at temperatures ranging from 77 K to 150 K, producing both quantum and classical probability density histograms describing the adsorbed H{sub 2}. Quantum effects broaden the histograms with respect to their classical analogues and increase the expectation values of the radial and angular polar coordinates describing the location of the center-of-mass of the H{sub 2} molecule. The rigid-body PIMC simulations also provide estimates of the change in internal energy, ΔU{sub ads}, and enthalpy, ΔH{sub ads}, for H{sub 2} adsorption onto Li{sup +}-benzene, as a function of temperature. These estimates indicate that quantum effects are important even at room temperature and classical results should be interpreted with caution. Our results also show that anharmonicity is more important in the calculation of U and H than coupling—coupling between the intermolecular degrees of freedom becomes less important as temperature increases whereas anharmonicity becomes more important. The most anharmonic motions in H{sub 2}–Li{sup +}-benzene are the “helicopter” and “ferris wheel” H{sub 2} rotations. Treating these motions as one-dimensional free and hindered rotors, respectively, provides simple corrections to standard harmonic oscillator, rigid rotor thermochemical expressions for internal energy and enthalpy that encapsulate the majority of the anharmonicity. At 150 K, our best rigid-body PIMC estimates for ΔU{sub ads} and ΔH{sub ads} are −13.3 ± 0.1 and −14.5 ± 0.1 kJ mol{sup −1}, respectively.

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

Explaining the extra crystal-field mode in 𝐴 ⁢Ce ⁢𝑋 2 (𝐴 = K, Rb, Na; 𝑋 = O, S, Se, Te)

A growing list of Ce-based magnets have shown an extra and heretofore unexplained crystal electric field (CEF) mode at high energies. We describe a process whereby an optical phonon can produce a split CEF mode well above the phonon energy. We use density functional theory and point-charge model calculations to estimate the phonon distortions and coupling to model this effect in KCeO 2 , showing that it accounts for the extra CEF mode observed. Furthermore, this mechanism is generic and may explain the extra modes observed on a variety of Ce 3+ compounds.

36 MATERIALS SCIENCE↗