Results for “Value function” — Page 96

DOE OSTI2017

A Thin Lens Model for Charged-Particle RF Accelerating Gaps

Presented is a thin-lens model for an RF accelerating gap that considers general axial fields without energy dependence or other a priori assumptions. Both the cosine and sine transit time factors (i.e., Fourier transforms) are required plus two additional functions; the Hilbert transforms the transit-time factors. The combination yields a complex-valued Hamiltonian rotating in the complex plane with synchronous phase. Using Hamiltonians the phase and energy gains are computed independently in the pre-gap and post-gap regions then aligned using the asymptotic values of wave number. Derivations of these results are outlined, examples are shown, and simulations with the model are presented.

43 PARTICLE ACCELERATORS↗

DOE OSTI2018

Environmental Cracking and Irradiation Resistant Stainless Steels by Additive Manufacturing

Metal additive manufacturing (AM), or metal 3D printing is an emergent advanced manufacturing method that can create near net shape geometries directly from computer models. This technology can provide the capability to rapidly fabricate complex parts that may be required to enhance the integrity of reactor internals components. Such opportunities may be observed during a plant refueling outage and AM parts can be rapidly custom designed, manufactured and deployed within the outage interval. Additive manufacturing of stainless steel (SS) components can add business benefits on fast delivery on repair hardware, installation tooling, new design prototypes tests, etc. For the nuclear industry, the supply chain is always an issue for reactor service. AM can provide through-life supply chain (40-60 years) for high-value low-volume components. In the meantime, the capability of generating complex geometries and functional gradient materials will improve the performance, reduce the overall component cost, plant asset management cost and increase the plant reliability by the improvement in materials performance in nuclear environments. While extensive work has been conducted regarding additively manufacturing of austenitic SS parts, most efforts focused only on basic attributes such as porosity, residual stress, basic tensile properties, along with components yield and process monitoring. Little work has been done to define and evaluate the material requirements for nuclear applications. Technical gaps exist, which limit this technology adoption in the nuclear industry, which includes high manufacturing cost, unknown risks, limited nuclear related data, lack of specification and qualification methods, and no prior business experience. The main objective of this program was to generate research data to address all these technical gaps and establish a commercial practice to use AM technology in the nuclear power industry. The detailed objectives are listed as follows: (1) Evaluate nuclear related properties of AM 316L SS, including microstructure, tensile properties, impact toughness, stress corrosion cracking (SCC), corrosion fatigue (CF), irradiation effects, and irradiation assisted stress corrosion cracking (IASCC). (2) Understand the correlations among laser processing, heat treatment, microstructure and SCC/irradiation properties; (3) Optimize and improve the manufacturing process to achieve enhanced nuclear application properties; (4) Fabricate, evaluate, qualify and test a prototype reactor component to demonstrate the commercial viability and cost benefit; (5) Create regulatory approval path and commercialization plans for the production of a commercial reactor component.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Thermoplastic Composites Parts Manufacturing Enabling High Volumes, Low Cost, Reduced Weight with Design Flexibility – Phase 2

The deliverable of this IACMI PHASE II project is an innovative thermoplastic composite parts manufacturing process that addressed some of the most challenging aspects for commercial adoption in high volume market applications with requisite design flexibility while lowering cost and weight. The collaborative 15-month joint effort built upon the collective collateral value that was validated in PHASE I, as well as the synergies of a cross- functional team members comprised & lead by DuPont, Fibrtec & Purdue. Specifically, Fibrtec’s uniquely flexible coated tow (FibrFlex®) with DuPont's Rapid Fabric Formation (RFF) technology and a proprietary DuPont polyamide resin, were used to create near net shapes, while Purdue developed new simulation tools to predict the behavior of material system preforms in molding processes. These were ultimately deployed for the manufacturing with “informed” performance of industrially-interesting CFRP parts. Experiments, modeling, and simulations have shown that this process/materials combination offers advantages for producing lower cost continuous fiber reinforced polymer (CFRP) materials that drape well during molding while maintaining outstanding physical properties. This newly deployed process is ideally suitable for adoption in the automotive and other higher volume industries because of the associated cost savings due to reduction of waste and embodied energy. Furthermore, it overcomes the drawbacks of the prevalent two other typically deployed processes; the slow speed and expensive part formation associated with the usage of the stiff and brittle UD tapes, or the release of short conductive carbon fiber strands into the environment associated by the alternate layering of fiber woven fabric with resin film.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2019

Bayesian Model Calibration for Extrapolative Prediction via Gibbs Posteriors

The current standard Bayesian approach to model calibration, which assigns a Gaussian process prior to the discrepancy term, often suffers from issues of unidentifiability and computational complexity and instability. When the goal is to quantify uncertainty in physical parameters for extrapolative prediction, then there is no need to perform inference on the discrepancy term. With this in mind, we introduce Gibbs posteriors as an alternative Bayesian method for model calibration, which updates the prior with a loss function connecting the data to the parameter. The target of inference is the physical parameter value which minimizes the expected loss. We propose to tune the loss scale of the Gibbs posterior to maintain nominal frequentist coverage under assumptions of the form of model discrepancy, and present a bootstrap implementation for approximating coverage rates. Our approach is highly modular, allowing an analyst to easily encode a wide variety of such assumptions. Furthermore, we provide a principled method of combining posteriors calculated from data subsets. We apply our methods to data from an experiment measuring the material properties of tantalum.

36 MATERIALS SCIENCE↗

DOE OSTI2016

The connection between reddening, gas covering fraction, and the escape of ionizing radiation at high redshift

Using a large sample of spectroscopically confirmed z∼3 galaxies, we establish an empirical relationship between reddening (E(B−V)), neutral gas covering fraction (f{sub cov}(H I)), and the escape of ionizing (Lyman continuum, LyC) photons. Our sample includes 933 galaxies at z∼3,121 of which have deep spectroscopic observations (≳7 hr) at 850≲λ{sub rest}≲1300 Å with the Low Resolution Imaging Spectrograph on Keck. The high covering fraction of outflowing optically thick H I indicated by the composite spectra of these galaxies implies that photoelectric absorption, rather than dust attenuation, dominates the depletion of LyC photons. By modeling the composite spectra as the combination of an unattenuated stellar spectrum including nebular continuum emission with one that is absorbed by H I and reddened by a line-of-sight extinction, we derive an empirical relationship between E(B−V) and f{sub cov}(H I). Galaxies with redder UV continua have larger covering fractions of H I characterized by higher line-of-sight extinctions. We develop a model which connects the ionizing escape fraction with E(B−V), and which may be used to estimate the ionizing escape fraction for an ensemble of galaxies. Alternatively, direct measurements of the escape fraction for our sample allow us to constrain the intrinsic LyC-to-UV flux density ratio to be 〈S(900 A-ring )/S(1500 A-ring )〉{sub int}≳0.20, a value that favors stellar population models that include weaker stellar winds, a flatter initial mass function, and/or binary evolution. Last, we demonstrate how the framework discussed here may be used to assess the pathways by which ionizing radiation escapes from high-redshift galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Laser Guide Star for Large Segmented-aperture Space Telescopes. I. Implications for Terrestrial Exoplanet Detection and Observatory Stability

Precision wavefront control on future segmented-aperture space telescopes presents significant challenges, particularly in the context of high-contrast exoplanet direct imaging. We present a new wavefront control architecture that translates the ground-based artificial guide star concept to space with a laser source on board a second spacecraft, formation flying within the telescope’s field of view. We describe the motivating problem of mirror segment motion and develop wavefront sensing requirements as a function of guide star magnitude and segment motion power spectrum. Several sample cases with different values for transmitter power, pointing jitter, and wavelength are presented to illustrate the advantages and challenges of having a non-stellar-magnitude noise limited wavefront sensor for space telescopes. These notional designs allow increased control authority, potentially relaxing spacecraft stability requirements by two orders of magnitude and increasing terrestrial exoplanet discovery space by allowing high-contrast observations of stars of arbitrary brightness.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Long-term evaluation of air sensor technology under ambient conditions in Denver, Colorado

Air pollution sensors are quickly proliferating for use in a wide variety of applications, with a low price point that supports use in high-density networks, citizen science, and individual consumer use. This emerging technology motivates the assessment under real-world conditions, including varying pollution levels and environmental conditions. A seven-month, systematic field evaluation of low-cost air pollution sensors was performed in Denver, Colorado, over 2015–2016; the location was chosen to evaluate the sensors in a high-altitude, cool, and dry climate. A suite of particulate matter (PM), ozone (O 3 ), and nitrogen dioxide (NO 2 ) sensors were deployed in triplicate and were collocated with federal equivalent method (FEM) monitors at an urban regulatory site. Sensors were evaluated for their data completeness, correlation with reference monitors, and ability to reproduce trends in pollution data, such as daily concentration values and wind-direction patterns. Most sensors showed high data completeness when dataloggers were functioning properly. The sensors displayed a range of correlations with reference instruments, from poor to very high (e.g., hourly-average PM Pearson correlations with reference measurements varied from 0.01 to 0.86). Some sensors showed a change in response to laboratory audits/testing from before the sampling campaign to afterwards, such as Aeroqual, where the O 3 response slope changed from about 1.2 to 0.6. Some PM sensors measured wind-direction and time-of-day trends similar to those measured by reference monitors, while others did not. This study showed different results for sensor performance than previous studies performed by the U.S. EPA and others, which could be due to different geographic location, meteorology, and aerosol properties. These results imply that continued field testing is necessary to understand emerging air sensing technology.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

HarDWR - Harmonized Water Rights Records

For a detailed description of the database of which this record is only one part, please see the HarDWR meta-record. Here we present a new dataset of western U.S. water rights records. This dataset provides consistent unique identifiers for each spatial unit of water management across the domain, unique identifiers for each water right record, and a consistent categorization scheme that puts each water right record into one of 7 broad use categories. These data were instrumental in conducting a study of the multi-sector dynamics of intersectoral water allocation changes through water markets (Grogan et al., in review). Specifically, the data were formatted for use as input to a process-based hydrologic model, WBM, with a water rights module (Grogan et al., in review). While this specific study motivated the development of the database presented here, U.S. west water management is a rich area of study (e.g., Anderson and Woosly, 2005; Tidwell, 2014; Null and Prudencio, 2016; Carney et al, 2021) so releasing this database publicly with documentation and usage notes will enable other researchers to do further work on water management in the U.S. west. The raw downloaded data for each state is described in Lisk et al. (in review), as well as here. The dataset is a collection of objects stored within an RDate file, stateWaterRightsHarmonized.RData. Each object either describes how one should interact with the other objects, or contains the harmonized water rights data. Here is each object described in detail: states: A character vector containing the state names for those states in which data was collected for. More importantly, the index of the state name is also the index in which that state's data can be found in the various following list objects. For example, if California is the third index in this object, the data for California will also be in the third index for each accompanying list. rightsByState_ground: A list of data frames with the cleaned ground water rights collected from each state. The column headers for each data frame are: waterRightID - The unique identifying ID of the water right, the same identifier as its state uses. basinNum - The alpha-numeric identifier of the WMA the record belongs to. priorityDate - The priority date associated with the right. allocatedFlow - The maximum flow of the allocation in cubic feet per second (ft3s-1). source - Whether the right is for surface water or groundwater. origWaterUse - The original stated water use from the state. waterUse - The water use category under the unified use categories established here. rightsByState_surface: A list of the cleaned surface water rights collected from each state. See rightsByState_ground for more details on how the data is formatted. fullRightsRecs: A list of the combined groundwater and surface water records for each state. Essentially, these lists are the merging of rightsByState_ground and rightsByState_surface by state. See rightsByState_ground for more details on how the data is formatted. projProj: The spatial projection used for map creation in the beginning of the project. Specifically, the World Geodetic System (WGS84) as a coordinate reference system (CRS) string in PROJ.4 format. wmaStateLabel: The name and/or abbreviation for what each state legally calls their WMAs. h2oUseByState: A list of spatial polygon data frames which contain the area(s) in which each water right is claimed to be used. It should be noted that not all water right records have a listed area(s) of use in this object. Currently, only Idaho and Washington provided valid data to be included in this object. h2oDivByState: A list of spatial points data frames which identifies the location of the Point of Diversion for the state's water rights. It should be noted that not all water right records have a listed Point of Diversion in this object. spatialWMAByState: A list of spatial polygon data frames which contain the spatial WMA boundaries for each state. The only data contained within the table are identifiers for each polygon. It is worth reiterating that Arizona is the only state in which the surface and groundwater WMA boundaries are not the same. wmaIDByState: A list which contains the unique ID values of the WMAs for each state. plottingDim: A character vector used to inform mapping functions for internal map making. Each state is classified as either "tall" or "wide", to maximize space on a typical 8x11 page.

Economics↗

DOE OSTI2024

HarDWR - Harmonized Water Rights Records

For a detailed description of the database of which this record is only one part, please see the HarDWR meta-record. Here we present a new dataset of western U.S. water rights records. This dataset provides consistent unique identifiers for each spatial unit of water management across the domain, unique identifiers for each water right record, and a consistent categorization scheme that puts each water right record into one of 7 broad use categories. These data were instrumental in conducting a study of the multi-sector dynamics of intersectoral water allocation changes through water markets (Grogan et al., in review). Specifically, the data were formatted for use as input to a process-based hydrologic model, WBM, with a water rights module (Grogan et al., in review). While this specific study motivated the development of the database presented here, U.S. west water management is a rich area of study (e.g., Anderson and Woosly, 2005; Tidwell, 2014; Null and Prudencio, 2016; Carney et al, 2021) so releasing this database publicly with documentation and usage notes will enable other researchers to do further work on water management in the U.S. west. The raw downloaded data for each state is described in Lisk et al. (in review), as well as here. The dataset is a series of various files organized by state sub-directories. The first two characters of each file name is the abbreviation for the state the in which the file contains data for. After the abbreviation is the text which describes the contents of the file. Here is each file type described in detail: XXFullHarmonizedRights.csv: A file of the combined groundwater and surface water records for each state. Essentially, this file is the merging of XXGroundwaterHarmonizedRights.csv and XXSurfaceWaterHarmonizedRights.csv by state. The column headers for each of this type of file are: state - The name of the state the data comes from. FIPS - The two-digit numeric state ID code. waterRightID - The unique identifying ID of the water right, the same identifier as its state uses. priorityDate - The priority date associated with the right. origWaterUse - The original stated water use(s) from the state. waterUse - The water use category under the unified use categories established here. source - Whether the right is for surface water or groundwater. basinNum - The alpha-numeric identifier of the WMA the record belongs to. CFS - The maximum flow of the allocation in cubic feet per second (ft3s-1). Arizona is unique among the states, as its surface and groundwater resources are managed with two different sets of boundaries. So, for Arizona, the basinNum column is missing and instead there are two columns: surBasinNum - The alpha-numeric identifier of the surface water WMA the record belongs to. grdBasinNum - The alpha-numeric identifier of the groundwater WMA the record belongs to. XXStatePOD.shp: A shapefile which identifies the location of the Points of Diversion for the state's water rights. It should be noted that not all water right records in XXFullHarmonizedRights.csv have coordinates, and therefore may be missing from this file. XXStatePOU.shp: A shapefile which contains the area(s) in which each water right is claimed to be used. Currently, only Idaho and Washington provided valid data to include within this file. XXGroundwaterHarmonizedRights.csv: A file which contains only harmonized groundwater rights collected from each state. See XXFullHarmonizedRights.csv for more details on how the data is formatted. XXSurfaceWaterHarmonizedRights.csv: A file which contains only harmonized surface water rights collected from each state. See XXFullHarmonizedRights.csv for more details on how the data is formatted. Additionally, one file, stateWMALabels.csv, is not stored within a sub-directory. While we have referred to the spatial boundaries that each state uses to manage its water resources as WMAs, this term is not shared across all states. This file lists the proper name for each boundary set, by state. For those whom may be interested in exploring our code more in depth, we are also making available an internal data file for convenience. The file is in .RData format and contains everything described above as well as some minor additional objects used within the code calculating the cumulative curves. For completeness, here is a detailed description of the various objects which can be found within the .RData file: states: A character vector containing the state names for those states in which data was collected for. More importantly, the index of the state name is also the index in which that state's data can be found in the various following list objects. For example, if California is the third index in this object, the data for California will also be in the third index for each accompanying list. rightsByState_ground: A list of data frames with the cleaned ground water rights collected from each state. This object holds the the data that is exported to created the xxGroundwaterHarmonizedRights.csv files. rightsByState_surface: A list of data frames with the cleaned surface water rights collected from each state. This object holds the the data that is exported to created the xxSurfaceWaterHarmonizedRights.csv files. fullRightsRecs: A list of the combined groundwater and surface water records for each state. This object holds the the data that is exported to created the xxFullHarmonizedRights.csv files. projProj: The spatial projection used for map creation in the beginning of the project. Specifically, the World Geodetic System (WGS84) as a coordinate reference system (CRS) string in PROJ.4 format. wmaStateLabel: The name and/or abbreviation for what each state legally calls their WMAs. h2oUseByState: A list of spatial polygon data frames which contain the area(s) in which each water right is claimed to be used. It should be noted that not all water right records have a listed area(s) of use in this object. Currently, only Idaho and Washington provided valid data to be included in this object. h2oDivByState: A list of spatial points data frames which identifies the location of the Point of Diversion for the state's water rights. It should be noted that not all water right records have a listed Point of Diversion in this object. spatialWMAByState: A list of spatial polygon data frames which contain the spatial WMA boundaries for each state. The only data contained within the table are identifiers for each polygon. It is worth reiterating that Arizona is the only state in which the surface and groundwater WMA boundaries are not the same. wmaIDByState: A list which contains the unique ID values of the WMAs for each state. plottingDim: A character vector used to inform mapping functions for internal map making. Each state is classified as either "tall" or "wide", to maximize space on a typical 8x11 page. The code related to the creation of this dataset can be viewed within HarDWR GitHub Repository/dataHarmonization.

Economics↗

DOE OSTI2020

Co-optimizing water-alternating-carbon dioxide injection projects using a machine learning assisted computational framework

In this report, a robust machine-learning-based computational framework that couples multi-layer neural network (MLNN) proxies and a multi-objective particle swarm optimizer (MOPSO) to design water-alternating-carbon dioxide injection (CO 2 -WAG) projects is presented. The proposed optimization protocol considers various objectives, including oil recovery and CO 2 storage volume. Expert MLNN systems are trained and employed as surrogate models of the high-fidelity compositional simulator in the optimization workflow. When multiple objective functions are considered, two approaches are employed to treat the objectives: the weighted sum method and the Pareto-front-based scheme. A field-scale implementation focusing on tertiary recovery in the Morrow B formation at Farnsworth Unit (FWU) is presented. The developed Pareto-optimal solutions indicate the maximal available oil production can be 1.64 × 10 7 barrels and maximal carbon storage can achieve 2.35 × 10 7 tons. Trade-offs factor is defined to divide the constructed Pareto front into 4 sections with the trade-off factors’ value ranges from 0.35 to 49.9. This work also compares the optimum solution found by the aggregative objective function and the solution repository covered by the Pareto front that considers the physical and operational constraints and reduces uncertainties involved by the multi-objective optimization process. Our comparison indicates multiple solutions exist to satisfy the objective criteria of the WAG design, and these results cannot be found using the traditional weighted sum method. The Pareto front solution can provide more options for project designers, but decisions regarding necessary trade-offs must be made using the solution repository to balance the project economics and CO 2 storage amount.

10 SYNTHETIC FUELS↗

DOE OSTI2016

TU-H-207A-08: Estimating Radiation Dose From Low-Dose Lung Cancer Screening CT Exams Using Tube Current Modulation

Purpose: The purpose of this work is to estimate effective and lung doses from a low-dose lung cancer screening CT protocol using Tube Current Modulation (TCM) across patient models of different sizes. Methods: Monte Carlo simulation methods were used to estimate effective and lung doses from a low-dose lung cancer screening protocol for a 64-slice CT (Sensation 64, Siemens Healthcare) that used TCM. Scanning parameters were from the AAPM protocols. Ten GSF voxelized patient models were used and had all radiosensitive organs identified to facilitate estimating both organ and effective doses. Predicted TCM schemes for each patient model were generated using a validated method wherein tissue attenuation characteristics and scanner limitations were used to determine the TCM output as a function of table position and source angle. The water equivalent diameter (WED) was determined by estimating the attenuation at the center of the scan volume for each patient model. Monte Carlo simulations were performed using the unique TCM scheme for each patient model. Lung doses were tallied and effective doses were estimated using ICRP 103 tissue weighting factors. Effective and lung dose values were normalized by scanspecific 32 cm CTDIvol values based upon the average tube current across the entire simulated scan. Absolute and normalized doses were reported as a function of WED for each patient. Results: For all ten patients modeled, the effective dose using TCM protocols was below 1.5 mSv. Smaller sized patient models experienced lower absolute doses compared to larger sized patients. Normalized effective and lung doses showed some dependence on patient size (R2 = 0.77 and 0.78, respectively). Conclusion: Effective doses for a low-dose lung screening protocol using TCM were below 1.5 mSv for all patient models used in this study. Institutional research agreement, Siemens Healthcare; Past recipient, research grant support, Siemens Healthcare; Consultant, Toshiba America Medical Systems; Consultant, Samsung Electronics.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

On the evolution of the plume function and entrainment in the near-source region of lazy plumes

Plumes occur in many natural and industrial settings, such as chimney smoke, volcanic eruptions and deep water oil spills. A plume function, $\unicode[STIX]{x1D6E4}$ , is used to characterize plumes and jets. The far-field behaviour of these flows has been studied in great detail while the near-field behaviour has not quite received the same attention. We examine near-field phenomena such as radial constriction, termed necking, and vortex structure formations with new high resolution direct numerical simulations. Four lazy plumes with increasing values of the source plume parameter, $\unicode[STIX]{x1D6E4}_{0}$ , are simulated. We study the evolution of entrainment and the plume function. The original assumptions, that Reynolds stresses dominate viscous shear stresses, do not hold for lazy plumes in the near field. Due to this, a deviation from self-similarity occurs initially and is corrected by a large entrainment coefficient caused by vortex stretching and compression. After correcting for the virtual origin, comparison between theory and simulations shows a monotonic decay of $\unicode[STIX]{x1D6E4}$ towards pure plume behaviour. The entrainment coefficient asymptotes to a widely accepted constant value for plumes.

Mechanics↗

DOE OSTI2018

Quantitative Observation of Threshold Defect Behavior in Memristive Devices with Operando X-ray Microscopy

Memristive devices are an emerging technology that enables both rich interdisciplinary science and novel device functionalities, such as nonvolatile memories and nanoionics-based synaptic electronics. Recent work has shown that the reproducibility and variability of the devices depend sensitively on the defect structures created during electroforming as well as their continued evolution under dynamic electric fields. However, a fundamental principle guiding the material design of defect structures is still lacking due to the difficulty in understanding dynamic defect behavior under different resistance states. Here, we unravel the existence of threshold behavior by studying model, single-crystal devices: resistive switching requires that the pristine oxygen vacancy concentration reside near a critical value. Theoretical calculations show that the threshold oxygen vacancy concentration lies at the boundary for both electronic and atomic phase transitions. Through operando , multimodal X-ray imaging, we show that field tuning of the local oxygen vacancy concentration below or above the threshold value is responsible for switching between different electrical states. Lastly, these results provide a general strategy for designing functional defect structures around threshold concentrations to create dynamic, field-controlled phases for memristive devices.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Electromagnetic van Kampen waves

The theory of van Kampen waves in plasma with an arbitrary anisotropic distribution function is developed. The obtained solutions are explicitly expressed in terms of the permittivity tensor. There are three types of perturbations, one of which is characterized by the frequency dependence on the wave vector, while for the other two, the dispersion relation is lacking. Solutions to the conjugate equations allowing one to solve the initial value problem are analyzed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Clustering high dimensional data using RIA

Clustering may simply represent a convenient method for organizing a large data set so that it can easily be understood and information can efficiently be retrieved. However, identifying cluster in high dimensionality data sets is a difficult task because of the curse of dimensionality. Another challenge in clustering is some traditional functions cannot capture the pattern dissimilarity among objects. In this article, we used an alternative dissimilarity measurement called Robust Influence Angle (RIA) in the partitioning method. RIA is developed using eigenstructure of the covariance matrix and robust principal component score. We notice that, it can obtain cluster easily and hence avoid the curse of dimensionality. It is also manage to cluster large data sets with mixed numeric and categorical value.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Transferable density functional tight binding for carbon, hydrogen, nitrogen, and oxygen: Application to shock compression

A new parameterization for density functional tight binding (DFTB) theory, lanl31, has been developed for molecules containing carbon, hydrogen, nitrogen, and oxygen. Optimal values for the Hubbard Us, on-site energies, and the radial dependences of the bond integrals and repulsive potentials were determined by numerical optimization using simulated annealing to a modest database of ab initio-calculated atomization energies and interatomic forces. The transferability of the optimized DFTB parameterization has been assessed using the CHNO subset of the QM-9 database [R. Ramakrishnan et al., Sci. Data, 1, 140022 (2014)]. These analyses showed that the errors in the atomization energies and interatomic forces predicted by our model are small and in the vicinity of the di erences between density functional theory calculations with di erent basis sets and exchange-correlation functionals. Good correlations between the molecular dipole moments and HOMO-LUMO gaps predicted by lanl31 and the QM-9 data set are also found. Furthermore, the errors in the atomization energies and forces derived from lanl31 are signi cantly smaller than those obtained from the ReaxFF-lg reactive force eld for organic materials [L. Liu et al., J. Phys. Chem. A, 115, 11016 (2011)]. The lanl31 DFTB parameterization for C, H, N, and O has been applied the to the molecular dynamics simulation of the principal Hugoniot of liquid nitromethane, liquid benzene, liquid nitrogen, pentaerythritol tetranitrate, trinitrotoluene, and cyclotetramethylene tetranitramine. The computed and measured Hugoniot loci are in excellent agreement with experiment and we discuss the sensitivity of the loci to the underestimated shock heating that is a characteristic of classical molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

THE PHYSICAL CHARACTERIZATION OF THE POTENTIALLY HAZARDOUS ASTEROID 2004 BL86: A FRAGMENT OF A DIFFERENTIATED ASTEROID

The physical characterization of potentially hazardous asteroids (PHAs) is important for impact hazard assessment and evaluating mitigation options. Close flybys of PHAs provide an opportunity to study their surface photometric and spectral properties that enable the identification of their source regions in the main asteroid belt. We observed PHA (357439) 2004 BL86 during a close flyby of the Earth at a distance of 1.2 million km (0.0080 AU) on 2015 January 26, with an array of ground-based telescopes to constrain its photometric and spectral properties. Lightcurve observations showed that the asteroid was a binary and subsequent radar observations confirmed the binary nature and gave a primary diameter of 300 m and a secondary diameter of 50–100 m. Our photometric observations were used to derive the phase curve of 2004 BL86 in the V-band. Two different photometric functions were fitted to this phase curve, the IAU H–G model and the Shevchenko model. From the fit of the H–G function we obtained an absolute magnitude of H = 19.51 ± 0.02 and a slope parameter of G = 0.34 ± 0.02. The Shevchenko function yielded an absolute magnitude of H = 19.03 ± 0.07 and a phase coefficient b = 0.0225 ± 0.0006. The phase coefficient was used to calculate the geometric albedo (Ag) using the relationship found by Belskaya and Schevchenko, obtaining a value of Ag = 40% ± 8% in the V-band. With the geometric albedo and the absolute magnitudes derived from the H–G and the Shevchenko functions we calculated the diameter (D) of 2004 BL86, obtaining D = 263 ± 26 and D = 328 ± 35 m, respectively. 2004 BL86 spectral band parameters and pyroxene chemistry are consistent with non-cumulate eucrite meteorites. A majority of these meteorites are derived from Vesta and are analogous with surface lava flows on a differentiated parent body. A non-diagnostic spectral curve match using the Modeling for Asteroids tool yielded a best-match with non-cumulate eucrite Bereba. Three other near-Earth asteroids (1993 VW, 1998 KK17, and 2000 XH44) that were observed by Burbine et al. also have spectral properties similar to 2004 BL86. The presence of eucrites with anomalous oxygen isotope ratios compared to the howardites, eucrites, and diogenites meteorites from Vesta suggests the possible presence of multiple differentiated bodies in the inner main belt or the contamination of Vesta’s surface with exogenic material. The spectral properties of both anomalous and Vestan eucrites are degenerate, making it difficult to identify the parent bodies of anomalous eucrites in the main belt and the NEO population using remote sensing. This makes it difficult to link 2004 BL86 directly to Vesta, although the Vesta family is the largest contributor of V-types to near-Earth space.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Amplification of collective magnetic fluctuations in magnetized bi-maxwellian plasmas for parallel wave vectors. I. Electron-proton plasma

The general electromagnetic fluctuation theory is a powerful tool to analyze the magnetic fluctuation spectrum of a plasma. Recent works utilizing this theory for a magnetized non-relativistic isotropic Maxwellian electron–proton plasma have demonstrated that the equilibrium ratio of |δB|/B{sub 0} can be as high as 10{sup −12}. This value results from the balance between spontaneous emission of fluctuations and their damping, and it is considerably smaller than the observed value |δB|/B{sub 0} in the solar wind at 1 au, where 10{sup −3}≲|δB|/B{sub 0}≲10{sup −1}. In the present manuscript, we consider an anisotropic bi-Maxwellian distribution function to investigate the effect of plasma instabilities on the magnetic field fluctuations. We demonstrate that these instabilities strongly amplify the magnetic field fluctuations and provide a sufficient mechanism to explain the observed value of |δB|/B{sub 0} in the solar wind at 1 au.

79 ASTRONOMY AND ASTROPHYSICS↗