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DOE OSTI2023

Exploring fingerprints of ultrafast structural dynamics in molecular solutions with an X-ray laser

We apply ultrashort x-ray laser pulses to track optically excited structural dynamics of [Ir 2 (dimen) 4 ] 2+ molecules in solution. In our exploratory study we determine angular correlations in the scattered x-rays, which comprise a complex fingerprint of the ultrafast dynamics. Model-assisted analysis of the experimental correlation data allows us to elucidate various aspects of the photoinduced changes in the excited molecular ensembles. We unambiguously identify that in our experiment the photoinduced transition dipole moments in [Ir 2 (dimen) 4 ] 2+ molecules are oriented perpendicular to the Ir-Ir bond. The analysis also shows that the ground state conformer of [Ir 2 (dimen) 4 ] 2+ with a larger Ir–Ir distance is mostly responsible for the formation of the excited state. We also reveal that the ensemble of solute molecules can be characterized with a substantial structural heterogeneity due to solvent influence. In conclusion, the proposed x-ray correlation approach offers an alternative path for studies of ultrafast structural dynamics of molecular ensembles in the liquid and gas phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Preliminary Assessment of Spatial Competition in the Market for E85

The Preliminary Assessment of Spatial Competition in the Market for E85 presentation and supplementary report from the U.S. Department of Energy’s National Renewable Energy Laboratory examine how the spacing of E85 fueling stations impacts E85 retail pricing. The analysis finds an inverse correlation between station density and E85 prices, with local competition putting downward pressure on E85 prices. A gas station with E85 whose nearest competitor is within a 0.5 mile radius is associated with a lower E85 price per gallon than an otherwise identical station with E85 whose nearest competitor is farther away. The analysis also finds a higher level of correlation between E85 and both E10 and wholesale gasoline prices than with ethanol costs. This indicates that E85 may, in fact, be priced with respect to its substitute fuel, and not based on the cost of its inputs. These findings help identify key trends and barriers in E85 markets and highlight data gaps that, if addressed, could help enable competitive E85 markets. The analysis was released in February 2017 and uses national and Minnesota-specific price data.

E85, retail pricing, vehicles, fuels, fuel station↗

DOE OSTI2016

Effect of cation distribution on the magnetic and hyperfine behaviour of nanocrystalline Co doped Ni–Zn ferrite (Ni{sub 0.4}Zn{sub 0.4}Co{sub 0.2}Fe{sub 2}O{sub 4})

Highlights: • Cation distribution in tetrahedral and octahedral sites of spinel Ni{sub 0.4}Zn{sub 0.4}Co{sub 0.2}Fe{sub 2}O{sub 4}. • Structural analysis of observed X-ray diffraction pattern using Rietveld method. • Study of hyperfine behaviour using Mössbauer spectroscopy. • Static and dynamic magnetic measurements. • Correlation of cation distributions obtained from Rietveld analysis with the results of magnetic and Mössbauer effect measurements. - Abstract: Nanoparticles of Ni{sub 0.4}Zn{sub 0.4}Co{sub 0.2}Fe{sub 2}O{sub 4} are prepared by a simple co-precipitation method. The as dried sample is heat treated at 400, 500, 600, 700 and 800 °C to obtain different sizes of nanoparticles. The crystallographic phase of the samples is confirmed analyzing observed X-ray diffraction (XRD) by Rietveld method. Hyperfine parameters of the samples are derived from room temperature (RT) Mössbauer spectra of the samples. Magnetic properties of the samples are investigated by static and dynamic hysteresis loops. Different magneto-crystalline parameters are calculated from the variation of magnetization with temperature (M–T curve) under zero field cooled (ZFC) and field cooled (FC) conditions of the as dried sample. The cation distribution estimated from Rietveld analysis are correlated with the results of magnetic and Mössbauer effect measurements. The observed high value of saturation magnetization (72.7 emu/g at RT) of the sample annealed at 800 °C would be interesting for applications in different electromagnetic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2016

From micro-correlations to macro-correlations

Random vectors with a symmetric correlation structure share a common value of pair-wise correlation between their different components. The symmetric correlation structure appears in a multitude of settings, e.g. mixture models. In a mixture model the components of the random vector are drawn independently from a general probability distribution that is determined by an underlying parameter, and the parameter itself is randomized. In this paper we study the overall correlation of high-dimensional random vectors with a symmetric correlation structure. Considering such a random vector, and terming its pair-wise correlation “micro-correlation”, we use an asymptotic analysis to derive the random vector’s “macro-correlation” : a score that takes values in the unit interval, and that quantifies the random vector’s overall correlation. The method of obtaining macro-correlations from micro-correlations is then applied to a diverse collection of frameworks that demonstrate the method’s wide applicability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1987

Measured and predicted structural behavior of the HiMAT tailored composite wing

A series of load tests was conducted on the HiMAT tailored composite wing. Coupon tests were also run on a series of unbalanced laminates, including the ply configuration of the wing, the purpose of which was to compare the measured and predicted behavior of unbalanced laminates, including - in the case of the wing - a comparison between the behavior of the full scale structure and coupon tests. Both linear and nonlinear finite element (NASTRAN) analyses were carried out on the wing. Both linear and nonlinear point-stress analyses were performed on the coupons. All test articles were instrumented with strain gages, and wing deflections measured. The leading and trailing edges were found to have no effect on the response of the wing to applied loads. A decrease in the stiffness of the wing box was evident over the 27-test program. The measured load-strain behavior of the wing was found to be linear, in contrast to coupon tests of the same laminate, which were nonlinear. A linear NASTRAN analysis of the wing generally correlated more favorably with measurements than did a nonlinear analysis. An examination of the predicted deflections in the wing root region revealed an anomalous behavior of the structural model that cannot be explained. Both hysteresis and creep appear to be less significant in the wing tests than in the corresponding laminate coupon tests.

Nelson, Lawrence H.↗

NASA NTRS1995

Quantification of scaling exponents and crossover phenomena in nonstationary heartbeat time series

The healthy heartbeat is traditionally thought to be regulated according to the classical principle of homeostasis whereby physiologic systems operate to reduce variability and achieve an equilibrium-like state [Physiol. Rev. 9, 399-431 (1929)]. However, recent studies [Phys. Rev. Lett. 70, 1343-1346 (1993); Fractals in Biology and Medicine (Birkhauser-Verlag, Basel, 1994), pp. 55-65] reveal that under normal conditions, beat-to-beat fluctuations in heart rate display the kind of long-range correlations typically exhibited by dynamical systems far from equilibrium [Phys. Rev. Lett. 59, 381-384 (1987)]. In contrast, heart rate time series from patients with severe congestive heart failure show a breakdown of this long-range correlation behavior. We describe a new method--detrended fluctuation analysis (DFA)--for quantifying this correlation property in non-stationary physiological time series. Application of this technique shows evidence for a crossover phenomenon associated with a change in short and long-range scaling exponents. This method may be of use in distinguishing healthy from pathologic data sets based on differences in these scaling properties.

NASA Discipline Number 14-10↗

DOE OSTI2017

Preliminary Assessment of Spatial Competition in the Market for E85: Presentation Supplement

09 BIOMASS FUELS↗

DOE OSTI2012

SPATIALLY RESOLVED CHEMISTRY IN NEARBY GALAXIES. II. THE NUCLEAR BAR IN MAFFEI 2

We present 2''-10'' imaging of 11 transitions from 9 molecular species across the nuclear bar in Maffei 2. The data were obtained with the BIMA and OVRO interferometers. The 10 detected transitions are compared with existing CO isotopologues, HCN, CS, and millimeter continuum data. Dramatic spatial variations among the mapped species are observed across the nuclear bar. A principal component analysis is performed to characterize correlations between the transitions, star formation, and molecular column density. The analysis reveals that HCN, HNC, HCO{sup +}, and 3 mm continuum are tightly correlated, indicating a direct connection to massive star formation. We find two main morphologically distinct chemical groups, CH{sub 3}OH, SiO, and HNCO comprising the grain chemistry molecules, versus HCN, HNC, HCO{sup +}, and C{sub 2}H, molecules strong in the presence of star formation. The grain chemistry molecules, HNCO, CH{sub 3}OH, and SiO, trace hydrodynamical bar shocks. The near constancy of the HNCO/CH{sub 3}OH, SiO/CH{sub 3}OH, and SiO/HNCO ratios argues that shock properties are uniform across the nucleus. HCN/HCO{sup +}, HCN/HNC, HCN/CS, and HCN/CO ratios are explained primarily by variations in density. High HCO{sup +}/N{sub 2}H{sup +} ratios are correlated with the C{sub 2}H line, suggesting that this ratio may be a powerful new dense photon-dominated region probe in external galaxies. C{sub 2}H reveals a molecular outflow along the minor axis. The morphology and kinematics of the outflow are consistent with an outflow age of 6-7 Myr.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1977

Experimental and analytical separation of hydrodynamic, entropy and combustion noise in a gas turbine combustor

This paper deals with noise sources which are central to the problem of core engine noise in turbopropulsion systems. The sources dealt with are entropy noise and direct combustion noise, as well as a non-propagating psuedosound which is hydrodynamic noise. It is shown analytically and experimentally that a transition can occur from a combustion noise dominant situation to an entropy noise dominant case if the contraction of a terminating nozzle to the combustor is high enough. In the combustor tested, entropy noise is the dominant source for propagational noise if the combustor is choked at the exit. Analysis techniques include spectral, cross spectral, cross correlation, and ordinary and partial coherence analysis. Measurements include exterior and interior fluctuating and mean pressures and temperatures.

Muthukrishnan, M.↗

DOE OSTI2025

Mapping Local Dissipation and Entropy Production in Complex and Active Fluids

While global entropy production provides a measure of irreversibility, its partitioning into contributions from local regions is key to understanding the mechanisms underlying time-reversal symmetry breaking in complex systems and active matter. Here, by analyzing local heat flows and fluxes, we propose a framework that enables the mapping of local dissipation and entropy production in a nonequilibrium system. We test this approach in simulations of fluids driven through complex environments and active systems. We connect the results across the local and global scales by showing that local dissipation and entropy production satisfy a local version of the usual (global) fluctuation theorem, which accounts for the correlations between the local region and its surroundings. Interestingly, in the case of the active fluid, our analysis reveals that these correlations are of opposite signs for the active (stochastic) and passive (deterministic) contributions to local dissipation.

Entropy↗

DOE OSTI2015

SCALE ANALYSIS AND EXPERIMENTAL RESULTS OF A SOLID/LIQUID PHASE-CHANGE THERMAL ENERGY STORAGE SYSTEM

A detailed experimental study has been carried out to evaluate the heat transfer performance of a solid/liquid phasechange thermal energy storage system. The phase-change material (PCM) and metal foam are contained in a vertically oriented test cylinder that is cooled or heated at its outside boundary, resulting in radially inward melting, respectively. Detailed quantitative time-dependent volumetric temperature distributions and melt-front motion and shape data were obtained. As the PCM melts, the interface moves away from the surface of the heat source/sink, and a thermal resistance layer is built up, resulting in a reduced heat transfer rate and/or increased temperature difference between the system to be cooled (or heated) and the PCM. The phase-change medium was 99% pure eicosane, with a melting temperature of 36.5oC. Results have been generalized to apply to any low-Stefan number PCM. A heat transfer scale analysis was used in order to help in interpretation of the data and development of heat transfer correlations. In the scale analysis, conduction heat transfer in the solid and natural convection heat transfer in liquid were considered. Comparison of experimental data with scale-analysis predictions of the solid-liquid interface position and temperature distribution was performed.

25 ENERGY STORAGE↗

NASA NTRS2011

Early Oscillation Detection for Hybrid DC/DC Converter Fault Diagnosis

This paper describes a novel fault detection technique for hybrid DC/DC converter oscillation diagnosis. The technique is based on principles of feedback control loop oscillation and RF signal modulations, and Is realized by using signal spectral analysis. Real-circuit simulation and analytical study reveal critical factors of the oscillation and indicate significant correlations between the spectral analysis method and the gain/phase margin method. A stability diagnosis index (SDI) is developed as a quantitative measure to accurately assign a degree of stability to the DC/DC converter. This technique Is capable of detecting oscillation at an early stage without interfering with DC/DC converter's normal operation and without limitations of probing to the converter.

Wang, Bright L.↗

DOE OSTI2024

NCAPH drives breast cancer progression and identifies a gene signature that predicts luminal a tumour recurrence

Luminal A tumours generally have a favourable prognosis but possess the highest 10-year recurrence risk among breast cancers. Additionally, a quarter of the recurrence cases occur within 5 years post-diagnosis. Identifying such patients is crucial as long-term relapsers could benefit from extended hormone therapy, while early relapsers might require more aggressive treatment. We conducted a study to explore non-structural chromosome maintenance condensin I complex subunit H’s (NCAPH) role in luminal A breast cancer pathogenesis, both in vitro and in vivo, aiming to identify an intratumoural gene expression signature, with a focus on elevated NCAPH levels, as a potential marker for unfavourable progression. Our analysis included transgenic mouse models overexpressing NCAPH and a genetically diverse mouse cohort generated by backcrossing. A least absolute shrinkage and selection operator (LASSO) multivariate regression analysis was performed on transcripts associated with elevated intratumoural NCAPH levels. We found that NCAPH contributes to adverse luminal A breast cancer progression. The intratumoural gene expression signature associated with elevated NCAPH levels emerged as a potential risk identifier. Transgenic mice overexpressing NCAPH developed breast tumours with extended latency, and in Mouse Mammary Tumor Virus (MMTV)-NCAPH ErbB2 double-transgenic mice, luminal tumours showed increased aggressiveness. High intratumoural Ncaph levels correlated with worse breast cancer outcome and subpar chemotherapy response. A 10-gene risk score, termed Gene Signature for Luminal A 10 (GSLA10), was derived from the LASSO analysis, correlating with adverse luminal A breast cancer progression. The GSLA10 signature outperformed the Oncotype DX signature in discerning tumours with unfavourable outcomes, previously categorised as luminal A by Prediction Analysis of Microarray 50 (PAM50) across three independent human cohorts. This new signature holds promise for identifying luminal A tumour patients with adverse prognosis, aiding in the development of personalised treatment strategies to significantly improve patient outcomes.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1982

Limitations of signal averaging due to temporal correlation in laser remote-sensing measurements

Laser remote sensing involves the measurement of laser-beam transmission through the atmosphere and is subject to uncertainties caused by strong fluctuations due primarily to speckle, glint, and atmospheric-turbulence effects. These uncertainties are generally reduced by taking average values of increasing numbers of measurements. An experiment was carried out to directly measure the effect of signal averaging on back-scattered laser return signals from a diffusely reflecting target using a direct-detection differential-absorption lidar (DIAL) system. The improvement in accuracy obtained by averaging over increasing numbers of data points was found to be smaller than that predicted for independent measurements. The experimental results are shown to be in excellent agreement with a theoretical analysis which considers the effect of temporal correlation. The analysis indicates that small but long-term temporal correlation severely limits the improvement available through signal averaging.

Menyuk, N.↗

DOE OSTI2019

Comprehensive End-To-End Design of Novel High Energy Density Materials: III. Fused Heterocyclic Energetic Compounds

In contrast to synthesis and experimental characterization that are usually expensive and time-consuming, a coupled combination of ab initio and group additive theoretical methods represents a powerful alternative to computationally design and characterize new materials with targeted properties. Heterocyclic energetic materials are considered attractive candidates to replace conventional high explosives, such as PETN, RDX, HMX, and TNT. Heterocycles enable an intriguing opportunity for combinatorial design of new classes of energetic materials with targeted performance and sensitivity properties and offer ways for an accurate analysis of structure–property correlations of the materials. By using a computational strategy that links methods of quantum chemistry and semiempirical statistical analysis, we designed, modeled, and characterized a series of novel linear and fused explosive compounds. Proposed materials with best combinations of performance and sensitivity parameters can be now considered as potential candidates for synthesis and experimental characterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

SU-F-T-133: Uniform Scanning Proton Therapy for Lung Cancer: Toxicity and Its Correlation with Dosimetry

Purpose: To analyze the toxicity of uniform scanning proton therapy for lung cancer patients and its correlation with dose distribution. Methods: In this study, we analyzed the toxicity of 128 lung cancer patients, including 18 small cell lung cancer and 110 non small cell lung cancer patients. Each patient was treated with uniform scanning proton beams at our center using typically 2–4 fields. The prescription was typically 74 Cobalt gray equivalent (CGE) at 2 CGE per fraction. 4D Computerized Tomography (CT) scans were used to evaluate the target motion and contour the internal target volume, and repeated 3 times during the course of treatment to evaluate the need for plan adaptation. Toxicity data for these patients were obtained from the proton collaborative group (PCG) database. For cases of grade 3 toxicities or toxicities of interest such as esophagitis and radiation dermatitis, dose distributions were reviewed and analyzed in attempt to correlate the toxicity with radiation dose. Results: At a median follow up time of about 21 months, none of the patients had experienced Grade 4 or 5 toxicity. The most common adverse effect was dermatitis (81%: 52%-Grade 1, 28%-Grade 2, and 1% Grade 3), followed by fatigue (48%), Cough (46%), and Esophagitis (45%), as shown in Figure 1. Severe toxicities, such as Grade 3 dermatitis or pain of skin, had a clear correlation with high radiation dose. Conclusion: Uniform scanning proton therapy is well tolerated by lung cancer patients. Preliminary analysis indicates there is correlation between severe toxicity and high radiation dose. Understanding of radiation resulted toxicities and careful choice of beam arrangement are critical in minimizing toxicity of skin and other organs.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Information content of higher order galaxy correlation functions

The shapes of galaxy N-point correlation functions can be used as standard rulers to constrain the distance–redshift relationship. The cosmological density fields traced by late-time galaxy formation are initially nearly Gaussian, and hence, all the cosmological information can be extracted from their two-point correlation function. Subsequent non-linear evolution under gravity, as well as halo and then galaxy formation, generates higher order correlation functions. Since the mapping of the initial to the final density field is, on large scales, invertible, it is often claimed that the information content of the initial field’s power spectrum is equal to that of all the higher order functions of the final, non-linear field. This claim implies that reconstruction of the initial density field from the non-linear field renders analysis of higher order correlation functions of the latter superfluous. We show that this claim is false when the N-point functions are used as standard rulers. Constraints available from joint analysis of the two and three-point correlation functions can, in some cases, exceed those offered by the initial power spectrum. We provide a mathematical justification for this claim and demonstrate it using a large suite of N-body simulations. In particular, we show that for the z = 0 real-space matter field in the limit of vanishing shot-noise, taking modes up to k max = 0.2 h Mpc −1 , using the bispectrum alone offers a factor of 2 reduction in the variance on the cosmic distance scale relative to that available from the linear power spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1983

Statistical correlation of structural mode shapes from test measurements and NASTRAN analytical values

The software and procedures of a system of programs used to generate a report of the statistical correlation between NASTRAN modal analysis results and physical tests results from modal surveys are described. Topics discussed include: a mathematical description of statistical correlation, a user's guide for generating a statistical correlation report, a programmer's guide describing the organization and functions of individual programs leading to a statistical correlation report, and a set of examples including complete listings of programs, and input and output data.

Purves, L.↗