Search NASA⌕ Search

SEARCH · Search NASA

Results for “Value function”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The Assessment and Validation of Mini-Compact Tension Test Specimen Geometry and Progress in Establishing Technique for Fracture Toughness Master Curves for Reactor Pressure Vessel Steels

Small specimens are playing the key role in evaluating properties of irradiated materials. The use of small specimens provides several advantages. Typically, only a small volume of material can be irradiated in a reactor at desirable conditions in terms of temperature, neutron flux, and neutron dose. A small volume of irradiated material may also allow for easier handling of specimens. Smaller specimens reduce the amount of radioactive material, minimizing personnel exposures and waste disposal. However, use of small specimens imposes a variety of challenges as well. These challenges are associated with proper accounting for size effects and transferability of small specimen data to the real structures of interest. Any fracture toughness specimen that can be made out of the broken halves of standard Charpy specimens may have exceptional utility for evaluation of reactor pressure vessels (RPVs) since it would allow one to determine and monitor directly actual fracture toughness instead of requiring indirect predictions using correlations established with impact data. The Charpy V-notch specimen is the most commonly used specimen geometry in surveillance programs. Assessment and validation of mini-CT specimen geometry has been performed on previously well characterized HSST Plate 13B, an A533B class 1 steel. It was shown that the fracture toughness transition temperature measured by these Mini-CT specimens is within the range of To values that were derived from various large fracture toughness specimens. Moreover, the scatter of the fracture toughness values measured by Mini-CT specimens perfectly follows the Weibull distribution function providing additional proof for validation of this geometry for the Master Curve evaluation of rector pressure vessel steels. Moreover, the International collaborative program has been developed to extend the assessment and validation efforts to irradiated weld metal. The program is underway and involves ORNL, CRIEPI, and EPRI.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Measurement of the Effective Weak Mixing Angle in $p\bar{p} \to Z/\gamma^* \to e^+e^-$ events at $\sqrt{s} = 1.96$ TeV

We present a measurement of the fundamental parameter of the standard model, the weak mixing angle, in pp - →Z/γ∗→e+e- events at a center of mass energy of 1.96 TeV, using data corresponding to 9.7 fb-1 of integrated luminosity collected by the D0 detector at the Fermilab Tevatron. The effective weak mixing angle is extracted from the forward-backward charge asymmetry as a function of the invariant mass around the Z boson pole. The measured value of sin2θℓeff=0.23147±0.00047 is the most precise measurement from light quark interactions to date, with a precision close to the best LEP and SLD results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Potential for Transactive Energy to Improve the Provisioning of Grid Services from Batteries

This study assessed the degree to which transactive energy systems could help reduce or remove barriers to the deployment of battery energy storage, and realize the full potential of battery resources to supply needed services to the grid and fairly compensate various types of battery owners. To enable this assessment, typical battery deployments were characterized, along with energy markets, Federal Energy Regulatory Commission Order rulings and implementations, grid services, and current deployment barriers. Finally, this study analyzed the value that accrues to batteries supplying today’s grid services as a function of the participation models associated with three primary types of battery ownership: merchant-owned transmission-connected batteries; utility-owned distribution-connected batteries; and customer-owned behind-the-meter batteries. This provided both quantitative and qualitative assessments comparing opportunities for battery storage in business-as-usual and transactive energy scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Discerning Deception: An Empirically-Driven Agent-Based Model of Expert Evaluation of Scientific Content

Both human subject experiments and computational, modeling and simulations have been used to study detection of deception. This work aims to combine these two methods by integrating empirically-derived information (from human subject experiments) into agent-based models to generate novel insights into the complex problems of detection of disinformation content. Computational experiments are used to simulate across multiple scenarios for evaluation and decision-making regarding the validity of potentially deceptive scientific documents. Factors influencing the human agent behaviors in the model were identified through a human subject experiment that was conducted to evaluate and characterize decision making related to disinformation discernment. Correlation and regression analyses were used to translate insights from the human subjects experiment to inform the parameterization of agent features and scenario development. Three scenarios were evaluated with the agent-based models to help evaluate the replicability of the simulations (validation analysis) and assess the influence of human agent and document features (sensitivity analyses). A replication of the human participant experiment demonstrated that the agent-based simulations compare favorably to empirical findings. The agent-based modeling was then used to conduct sensitivity analysis on the accuracy of deception detection as a function of document proportions and human agent features. Results indicate that precision values are adversely impacted when the proportion of deceptive documents is lower in the overall sample, whereas recall values are more sensitive to changes in human agent features. These findings indicate important nuances in accuracy evaluations that should be further considered (including consideration of potential alternate metrics) in future agent-based models of disinformation. Additional areas for future exploration include extension of simulations to consider other ways to align the agent-based model design with psychological theory and inclusion of agent-agent interactions, especially as it pertains to sharing of scientific information within an organizational context.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Optimization of the artificial viscosity in Lagrangian staggered discretization codes. Modeling 1D stand-alone shock - case study

We have developed new measures of errors for numerical shock. The new approach is based on analysis of the structure function, and separation of the errors related to oscillations and shock width, which also include error in the position of the ”center” of the numerical shock. We have demonstrated that those measures correctly characterize the numerical solution. We introduced an objective function in, which both types of errors are weighted, and presented optimal values of the coefficients of the linear and quadratic viscosity for different weights and different Mach numbers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Criteria for Retention of 3013 S1 Containers Based on Relative Risk and Expert Judgment

An evaluation was performed to assess the suitability of thirty-three 3013 containers proposed for retention. These containers have moisture levels greater than 0.08 wt.% – the S1 population. The remainder of the S1 population stored at SRS will be down blended and disposed of by the end of 2028. Based on field surveillance and shelf-life data available to date as well as informed technical judgment, no container is currently expected to fail in its 50-year storage period. However, corrosion risk varies across the S1 population. Relative risks were evaluated using predicted Consensus Scores and their 95% Upper Prediction Limits (UPLs). The predicted values are based on a statistical model of Consensus Score as a function of moisture, chloride, and whether the packaged material was electrorefining scrap packaged at Hanford. Consensus Score has been shown to be a useful indicator of corrosion potential, and the UPL captures uncertainty in the model predictions, providing a conservative indicator of corrosion potential. Using UPLs to determine relative risks, together with expert review, three containers were identified as not suitable for retention, and the remainder were determined to be suitable.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

MULTI-SPACECRAFT OBSERVATIONS AND TRANSPORT MODELING OF ENERGETIC ELECTRONS FOR A SERIES OF SOLAR PARTICLE EVENTS IN AUGUST 2010

During 2010 August a series of solar particle events was observed by the two STEREO spacecraft as well as near-Earth spacecraft. The events, occurring on August 7, 14, and 18, originated from active regions 11093 and 11099. We combine in situ and remote-sensing observations with predictions from our model of three-dimensional anisotropic particle propagation in order to investigate the physical processes that caused the large angular spreads of energetic electrons during these events. In particular, we address the effects of the lateral transport of the electrons in the solar corona that is due to diffusion perpendicular to the average magnetic field in the interplanetary medium. We also study the influence of two coronal mass ejections and associated shock waves on the electron propagation, and a possible time variation of the transport conditions during the above period. For the August 18 event we also utilize electron observations from the MESSENGER spacecraft at a distance of 0.31 au from the Sun for an attempt to separate between radial and longitudinal dependencies in the transport process. Our modelings show that the parallel and perpendicular diffusion mean free paths of electrons can vary significantly not only as a function of the radial distance, but also of the heliospheric longitude. Normalized to a distance of 1 au, we derive values of λ {sub ∥} in the range of 0.15–0.6 au, and values of λ {sub ⊥} in the range of 0.005–0.01 au. We discuss how our results relate to various theoretical models for perpendicular diffusion, and whether there might be a functional relationship between the perpendicular and the parallel mean free path.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

X-Ray Bolometric Corrections for Compton-thick Active Galactic Nuclei

We present X-ray bolometric correction factors, κ{sub Bol} (≡L{sub Bol}/L{sub X}), for Compton-thick (CT) active galactic nuclei (AGNs) with the aim of testing AGN torus models, probing orientation effects, and estimating the bolometric output of the most obscured AGNs. We adopt bolometric luminosities, L{sub Bol}, from literature infrared (IR) torus modeling and compile published intrinsic 2–10 keV X-ray luminosities, L{sub X}, from X-ray torus modeling of NuSTAR data. Our sample consists of 10 local CT AGNs, where both of these estimates are available. We test for systematic differences in κ{sub Bol} values produced when using two widely used IR torus models and two widely used X-ray torus models, finding consistency within the uncertainties. We find that the mean κ{sub Bol} of our sample in the range of L{sub Bol}≈10{sup 42}--10{sup 45} erg s{sup −1} is log{sub 10} κ{sub Bol} = 1.44 ± 0.12 with an intrinsic scatter of ∼0.2 dex, and that our derived κ{sub Bol} values are consistent with previously established relationships between κ{sub Bol} and L{sub Bol} and κ{sub Bol} and Eddington ratio (λ{sub Edd}). We investigate if κ{sub Bol} is dependent on N{sub H} by comparing our results on CT AGNs to published results on less-obscured AGNs, finding no significant dependence. Since many of our sample are megamaser AGNs, known to be viewed edge-on, and furthermore under the assumptions of AGN unification whereby unobscured AGNs are viewed face-on, our result implies that the X-ray emitting corona is not strongly anisotropic. Finally, we present κ{sub Bol} values for CT AGNs identified in X-ray surveys as a function of their observed L{sub X}, where an estimate of their intrinsic L{sub X} is not available, and redshift, useful for estimating the bolometric output of the most obscured AGNs across cosmic time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Recent Progress in Producing Lignin-Based Carbon Fibers for Functional Applications

Lignin, a biopolymer, has been investigated as a renewable and low-cost carbon fiber precursor since the 1960s. Although successful lab-scale production of lignin-based carbon fibers has been reported, there are currently not any commercial producers. This paper will highlight some of the known challenges with converting lignin-based precursors into carbon fiber, and the reported methods for purifying and modifying lignin to improve it as a precursor. Several of the challenges with lignin are related to its diversity in chemical structure and purity, depending on its biomass source (e.g. hardwood, softwood, grasses) and extraction method (e.g. organosolv, kraft). In order to make progress in this field, GrafTech and Oak Ridge National Laboratory are collaborating to develop lignin-based carbon fiber technology and to demonstrate it in functional applications, as part of a cooperative agreement with the DOE Advanced Manufacturing Office. The progress made to date with producing lignin-based carbon fiber for functional applications, as well as developing and qualifying a supply chain and value proposition, are also highlighted.

Paul, Ryan↗
DOE OSTI2016

WIPP Certification of the Retrieval Box Assay System at the Advanced Mixed Waste Treatment Plant, Idaho - 16241

The Retrieval Box Assay System (RBAS) at the Advanced Mixed Waste Treatment Plant (AMWTP) is an Imaging Passive Active Neutron system supplemented with a High Purity Germanium (HPGe) gamma system for the quantification of Pu-239 Fissile Gram Equivalent (FGE) and transuranic (TRU) alpha activity of waste containers of various sizes up to 249 cm x 149 cm x 198 cm (Length x Width x Height). The system was originally calibrated in 2002 (with a range of surrogate matrices and radioactive sources in a 213 cm x 122 cm x 122 cm FRP box) and has been operational for over a decade. As of August 2015, the RBAS has measured approximately 18,000 boxes (50,000 m3 of waste) which has subsequently been fed into the facility's treatment process. Its success, and the wide envelope of waste that it can characterize, has led AMWTP to extend the RBAS mission to include WIPP certification. As part of this new project, the instrument must be capable of meeting WIPP's Waste Acceptance Criteria (WAC) which include reporting activities and masses of the 10 WIPP-tracked radionuclides. The system will be required to assay sludge and debris waste streams, shredded waste and large metal items. The container size includes Standard Waste Box (SWBs), Fiberglass Reinforced Plywood (FRPs) and large Shredder Boxes. Sludge matrices will be loaded into 210-liter (55-gallon) drums and placed inside an SWB. After assay, boxes will be over-packed into SLB-II's for shipment to WIPP. The target waste streams will contain mixtures of Weapons Grade plutonium, Heat Source plutonium (high in Pu-238 content) and Mixed Oxide (MOX). The activity of the waste is expected to encompass a wide dynamic range of activity from low-level waste (LLW) to TRU with up to several hundred grams of plutonium. Some packages will have high gamma activity associated with fission and activation products such as Cs-137 and Co-60. The existing RBAS hardware (detectors, electronics, assay chamber etc.) was retained for this project. Two lead filters were provided and installed on the existing filter wheels to attenuate the gamma ray flux from the highest activity boxes to avoid overload of the HPGe detectors. The new software suite includes PC-FRAM (Version 5), which is used for the isotopic analysis of the gamma spectra. Integration of FRAM and neutron results is performed using a software package known as RBAS WIPP Analysis Reporting Software (RWARS). This package also performs matrix dependent background adjustments. Other upgrades provided include automated tests that identify when assay parameters fall outside a predetermined range and a new Quality Checking (QC) application. Minimum Detectable Activity (MDA) values were determined for the active and passive neutron modes as a function of measured matrix correction indices. The resulting Minimum Detectable Concentration (MDC) has been demonstrated to be less than 3700 Bq/g alpha activity (100 nCi/g). Modifications were performed to update the system TMU parameters to accommodate assay of non-standard size boxes and a wider range of matrix materials. A series of calibration confirmation, measurements were performed on site in 2014 using a representative range of surrogate boxes and radioactive sources including Pu. The WIPP WAC performance criteria were successfully demonstrated up to 157 g Pu and the system passed its first Performance Demonstration Program (PDP) cycle in the Spring of 2015. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

The impact of kidney function on Alzheimer’s disease blood biomarkers: implications for predicting amyloid-β positivity

Impaired kidney function has a potential confounding effect on blood biomarker levels, including biomarkers for Alzheimer’s disease (AD). Given the imminent use of certain blood biomarkers in the routine diagnostic work-up of patients with suspected AD, knowledge on the potential impact of comorbidities on the utility of blood biomarkers is important. We aimed to evaluate the association between kidney function, assessed through estimated glomerular filtration rate (eGFR) calculated from plasma creatinine and AD blood biomarkers, as well as their influence over predicting Aβ-positivity. We included 242 participants from the Translational Biomarkers in Aging and Dementia (TRIAD) cohort, comprising cognitively unimpaired individuals (CU; n = 124), mild cognitive impairment (MCI; n = 58), AD dementia (n = 34), and non-AD dementia (n = 26) patients all characterized by [ 18 F] AZD-4694. Plasma samples were analyzed for Aβ42, Aβ40, glial fibrillary acidic protein (GFAP), neurofilament light chain (NfL), tau phosphorylated at threonine 181 (p-tau181), 217 (p-tau217), 231 (p-tau231) and N-terminal containing tau fragments (NTA-tau) using Simoa technology. Kidney function was assessed by eGFR in mL/min/1.73 m 2 , based on plasma creatinine levels, age, and sex. Participants were also stratified according to their eGFR-indexed stages of chronic kidney disease (CKD). We evaluated the association between eGFR and blood biomarker levels with linear models and assessed whether eGFR provided added predictive value to determine Aβ-positivity with logistic regression models. Biomarker concentrations were highest in individuals with CKD stage 3, followed by stages 2 and 1, but differences were only significant for NfL, Aβ42, and Aβ40 (not Aβ42/Aβ40). All investigated biomarkers showed significant associations with eGFR except plasma NTA-tau, with stronger relationships observed for Aβ40 and NfL. However, after adjusting for either age, sex or Aβ-PET SUVr, the association with eGFR was no longer significant for all biomarkers except Aβ40, Aβ42, NfL, and GFAP. When evaluating whether accounting for kidney function could lead to improved prediction of Aβ-positivity, we observed no improvements in model fit (Akaike Information Criterion, AIC) or in discriminative performance (AUC) by adding eGFR to a base model including each plasma biomarker, age, and sex. While covariates like age and sex improved model fit, eGFR contributed minimally, and there were no significant differences in clinical discrimination based on AUC values. We found that kidney function seems to be associated with AD blood biomarker concentrations. However, these associations did not remain significant after adjusting for age and sex, except for Aβ40, Aβ42, NfL, and GFAP. While covariates such as age and sex improved prediction of Aβ-positivity, including eGFR in the models did not lead to improved prediction for any biomarker. Our findings indicate that renal function, within the normal to mild impairment range, does not seem to have a clinically relevant impact when using highly accurate blood biomarkers, such as p-tau217, in a biomarker-supported diagnosis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu 2 ZnSnS 4 , and Na 3 PS 4 related semiconductors

Understanding, designing, and processing functional metal sulfides are significant challenges partially because of the high temperatures and pressures and the number of secondary phases encountered in these complex systems. In particular, the underlying thermochemical properties are not well understood that would allow prediction of equilibrium conditions and driving forces. In addition, obtaining accurate values for the energetics of metal sulfide systems is far from complete, suggesting application of density functional theory (DFT) calculations. Here, the results of an examination of 69 phases by DFT using 12 exchange-correlation (X-C) functionals indicate that (i) the key source of error in predicting the Gibbs energy of a phase is the enthalpy calculated at 0 K rather than entropy at finite temperatures from phonon calculations and (ii) an improved prediction of the thermodynamic properties at 0 K relies on the selected nonlocal X-C functional such as the hybrid potential. Regarding metal sulfides, we conclude from the present DFT results that (1) the secondary phase Cu 2 ZnSn 3 S 8 , associated with the desired photovoltaic material Cu 2 ZnSnS 4 , is not stable at 0 K, but it becomes slightly stable with increasing temperature (i.e., >800 K), primarily due to the vibrational entropy, which makes it difficult to be detected in a typical thin-film growth process; (2) the hybrid X-C functional improves the predicted energetics for most of the layered transition-metal disulfides such as TiS 2 , MoS 2 , and WS 2 , but not for the nonlayered RuS 2 , OsS 2 , and IrS 2 as well as the layered PdS 2 ; and (3) the formation of the solid-state electrolyte Na3PS4 is thermodynamically favored. We further conclude that accurate energetics as a function of temperature for the materials of interest is feasible to be achieved beyond the semilocal DFT calculations with the key being enthalpy predicted at 0 K.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fundamental Solutions for Two-Point Boundary Value Problems in Orbital Mechanics

We consider a two-point boundary value problem (TPBVP) in orbital mechanics involving a small body (e.g., a spacecraft or asteroid) and N larger bodies. The least action principle TPBVP formulation is converted into an initial value problem via the addition of an appropriate terminal cost to the action functional. The latter formulation is used to obtain a fundamental solution, which may be used to solve the TPBVP for a variety of boundary conditions within a certain class. In particular, the method of convex duality allows one to interpret the least action principle as a differential game, where an opposing player maximizes over an indexed set of quadratics to yield the gravitational potential. In the case where the time duration is less than a specific bound, there exists a unique critical point for the resulting differential game, which yields the fundamental solution given in terms of the solutions of associated Riccati equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Analysis of the Spectral Stability of the Generalized Runge–Kutta Methods Applied to Initial-Boundary-Value Problems for Equations of the Parabolic Type. I. Explicit Methods

We develop a general algorithm for the analysis the spectral stability of generalized multistage Runge–Kutta methods of various orders of accuracy as applied to the numerical integration with respect to time of an initial-boundary-value problem for the second-order parabolic equation. The expression for the function of spectral stability is obtained in two alternative forms: on the basis of matrix relations and in the determinant form. We study specific realizations of various generalized explicit Runge–Kutta methods and their spectral stability. It is shown that all explicit generalized Runge–Kutta methods possess the property of conditional spectral stability and the property of conditional monotonicity of the numerical solution in time whose violation leads to the appearance of false oscillations of the approximate solution. The stability function for these methods is polynomial. It is shown that the application of two-stage generalized explicit Runge–Kutta methods leads to the appearance of predictor-corrector-type schemes. In the case of nonstationary one-dimensional heat-conduction problem, on the basis of a one-stage generalized Runge–Kutta method, we obtain the classical two-layer conditionally stable explicit finite-difference scheme on a four-point template. It is demonstrated that the five-stage generalized Runge–Kutta–Merson method is characterized by the weakest condition of spectral stability as compared with all investigated explicit generalized Runge–Kutta methods.

42 ENGINEERING↗
DOE OSTI2026

Characterization of nuclear breakup as a function of hard-scattering kinematics using dijets measured by ATLAS in p+Pb collisions

This Letter analyzes the sensitivity of event geometry estimators to the initial-state kinematics of hard scattering in proton–lead collisions. This analysis uses dijets as a proxy for the parton–parton scattering configuration, correlating it with event geometry estimators, namely the energy deposited in the Zero-Degree Calorimeter and the transverse energy recorded in the Forward Calorimeter in the Pb-going direction. The analysis uses data recorded by the ATLAS detector at the Large Hadron Collider with a nucleon–nucleon center-of-mass energy of 8.16 TeV, corresponding to an integrated luminosity of 56 nb − 1 . The jets are measured within the pseudorapidity interval −2.8 < η < 4.5, where positive η values correspond to the direction of the proton beam. Results are presented as a function of the Bjorken-x of the parton originating from the proton, xp . Both event geometry estimators are found to be dependent on xp , with the energy deposited in the Zero-Degree Calorimeter about six times less sensitive to xp compared with the transverse energy deposited in the Forward Calorimeter.

Aad, G↗
DOE OSTI2016

Impact of compressed breast thickness and dose on lesion detectability in digital mammography: FROC study with simulated lesions in real mammograms

Purpose: The aim of this work was twofold: (1) to examine whether, with standard automatic exposure control (AEC) settings that maintain pixel values in the detector constant, lesion detectability in clinical images decreases as a function of breast thickness and (2) to verify whether a new AEC setup can increase lesion detectability at larger breast thicknesses. Methods: Screening patient images, acquired on two identical digital mammography systems, were collected over a period of 2 yr. Mammograms were acquired under standard AEC conditions (part 1) and subsequently with a new AEC setup (part 2), programmed to use the standard AEC settings for compressed breast thicknesses ≤49 mm, while a relative dose increase was applied above this thickness. The images were divided into four thickness groups: T1 ≤ 29 mm, T2 = 30–49 mm, T3 = 50–69 mm, and T4 ≥ 70 mm, with each thickness group containing 130 randomly selected craniocaudal lesion-free images. Two measures of density were obtained for every image: a BI-RADS score and a map of volumetric breast density created with a software application (VolparaDensity, Matakina, NZ). This information was used to select subsets of four images, containing one image from each thickness group, matched to a (global) BI-RADS score and containing a region with the same (local) VOLPARA volumetric density value. One selected lesion (a microcalcification cluster or a mass) was simulated into each of the four images. This process was repeated so that, for a given thickness group, half the images contained a single lesion and half were lesion-free. The lesion templates created and inserted in groups T3 and T4 for the first part of the study were then inserted into the images of thickness groups T3 and T4 acquired with higher dose settings. Finally, all images were visualized using the ViewDEX software and scored by four radiologists performing a free search study. A statistical jackknife-alternative free-response receiver operating characteristic analysis was applied. Results: For part 1, the alternative free-response receiver operating characteristic curves for the four readers were 0.80, 0.65, 0.55 and 0.56 in going from T1 to T4, indicating a decrease in detectability with increasing breast thickness. P-values and the 95% confidence interval showed no significant difference for the T3-T4 comparison (p = 0.78) while all the other differences were significant (p < 0.05). Separate analysis of microcalcification clusters presented the same results while for mass detection, the only significant difference came when comparing T1 to the other thickness groups. Comparing the scores of part 1 and part 2, results for the T3 group acquired with the new AEC setup and T3 group at standard AEC doses were significantly different (p = 0.0004), indicating improved detection. For this group a subanalysis for microcalcification detection gave the same results while no significant difference was found for mass detection. Conclusions: These data using clinical images confirm results found in simple QA tests for many mammography systems that detectability falls as breast thickness increases. Results obtained with the AEC setup for constant detectability above 49 mm showed an increase in lesion detection with compressed breast thickness, bringing detectability of lesions to the same level.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Ni and Co Incorporation in Forsterite: A Density Functional Theory Study with Hubbard Correction

Ni and Co are critical elements for the world economy and modern technologies. Mafic and ultramafic deposits represent low-grade yet abundant alternatives to traditional Ni and Co ores. Here, in this work, density functional theory (DFT) with the Hubbard U correction (DFT+U) was used to simulate the incorporation of Ni and Co in forsterite (Mg 2 SiO 4 ), the Mg endmember of olivine, a common mineral in mafic and ultramafic rocks. Hubbard U terms for Ni and Co were parametrized using a series of oxide, hydroxide, carbonate, silicate, and sulfide minerals relevant to extraction and recovery of Ni and Co from mafic and ultramafic deposits. Electronic, energetic, magnetic, and structural properties were considered in the parametrization. For each of Ni and Co, an effective Hubbard correction (U eff ) value that optimized agreement with either experimental data or a hybrid exchange-correlation functional for all of the minerals considered is reported. DFT+U ab initio molecular dynamics (AIMD) simulations of Ni and Co incorporated into the M1 and M2 octahedral sites of forsterite were then performed. Ni and Co substitution in the M1 site was more energetically favorable than substitution in the M2 site, in agreement with published partition coefficients. AIMD trajectories were used to compute extended X-ray absorption fine structure (EXAFS) spectra of Ni in the M1 and M2 sites for direct fitting to a published experimental spectrum of Ni in a natural San Carlos olivine sample. The results of the fit indicated that ordering of Ni in the M1 site was not as strong at the low Ni concentrations relevant to mafic and ultramafic silicate minerals as that at the higher concentrations of the Ni-Mg olivine solid solutions studied to date.

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

Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree–Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves

One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree–Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree–Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard–Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga–Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗