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DOE OSTI2013

Concept of Operations for Collaboration and Discovery from Big Data Across Enterprise Data Warehouses

The success of data-driven business in government, science, and private industry is driving the need for seamless integration of intra and inter-enterprise data sources to extract knowledge nuggets in the form of correlations, trends, patterns and behaviors previously not discovered due to physical and logical separation of datasets. Today, as volume, velocity, variety and complexity of enterprise data keeps increasing, the next generation analysts are facing several challenges in the knowledge extraction process. Towards addressing these challenges, data-driven organizations that rely on the success of their analysts have to make investment decisions for sustainable data/information systems and knowledge discovery. Options that organizations are considering are newer storage/analysis architectures, better analysis machines, redesigned analysis algorithms, collaborative knowledge management tools, and query builders amongst many others. In this paper, we present a concept of operations for enabling knowledge discovery that data-driven organizations can leverage towards making their investment decisions. We base our recommendations on the experience gained from integrating multi-agency enterprise data warehouses at the Oak Ridge National Laboratory to design the foundation of future knowledge nurturing data-system architectures.

Big Data↗

DOE OSTI2014

Modular Total Absorption Spectrometer at the HRIBF (ORNL, Oak Ridge)

The Modular Total Absorption Spectrometer (MTAS) array has been designed, constructed, characterized, and applied to the decay studies of {sup 238}U fission products at the Holifield Radioactive Ion Beam Facility (HRIBF) at Oak Ridge National Laboratory. A MTAS commissioning run was performed in January 2012 at the mass separator on-line to the HRIBF Tandem accelerator. Preliminary results of MTAS data confirm known decay patterns of {sup 142}Ba and {sup 142}La deduced from an earlier study using a total absorption spectrometer technique.

43 PARTICLE ACCELERATORS↗

DOE OSTI2017

Solute mixing regulates heterogeneity of mineral precipitation in porous media

Here, synchrotron X-ray microtomography was used to track the spatiotemporal evolution of mineral precipitation and the consequent alteration of the pore structure. Column experiments were conducted by injecting CaCl 2 and NaHCO 3 solutions into granular porous media either as a premixed supersaturated solution (external mixing) or as separate solutions that mixed within the specimen (internal mixing). The two mixing modes produced distinct mineral growth patterns. While internal mixing promoted transverse heterogeneity with precipitation at the mixing zone, external mixing favored relatively homogeneous precipitation along the flow direction. The impact of precipitation on pore water flow and permeability was assessed via 3-D flow simulations, which indicated anisotropic permeability evolution for both mixing modes. Under both mixing modes, precipitation decreased the median pore size and increased the skewness of the pore size distribution. Such similar pore-scale evolution patterns suggest that the clogging of individual pores depends primarily on local supersaturation state and pore geometry.

42 ENGINEERING↗

DOE OSTI2020

The Role of Ligand–Ligand Interactions in Multimodal Ligand Conformational Equilibria and Surface Pattern Formation

Multimodal chromatography uses multiple modes of interaction such as charge, hydrophobic, or hydrogen bonding to separate proteins. Recently, we used molecular dynamics (MD) simulations to show that ligands immobilized on surfaces can interact and associate with neighboring ligands to form hydrophobic and charge patches, which may have important implications for the nature of protein–surface interactions. Here, we study interfacial systems of increasing complexity—from a single immobilized multimodal ligand to high density surfaces—to better understand how ligand behavior is affected by the presence of a surface and the presence of other ligands in the vicinity, and how this behavior scales to larger systems. Furthermore, we find that tethering a ligand to a surface restricts its conformations to a subset of those observed in free solution, yet the ligand maintains flexibility in the plane of the surface and can form contacts with neighboring ligands. We find that although the formation of a contact between two neighboring ligands is slightly unfavorable, three neighboring ligands exhibit a preference for the formation of a fully connected cluster. To explore how these trends in ligand association extend to a larger surface with high density of ligands, we performed coarse-grained Monte Carlo (MC) simulations of a 132-ligand surface using ligand interactions parametrized based on free energies obtained from the three-ligand MD simulations. Despite their simplicity, the coarse-grained simulations qualitatively capture the cluster size distribution of ligands observed in detailed MD simulations. Quantitative differences between the two suggest opportunities for improvements in the coarse-grained energy function for efficient predictions of cluster and pattern formations. Our approach presents a promising route to the engineering of multimodal patterns for future chromatographic resin design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Sharp transition from ripple patterns to a flat surface for ion beam erosion of Si with simultaneous co-deposition of iron

We investigate pattern formation on Si by sputter erosion under simultaneous co-deposition of Fe atoms, both at off-normal incidence, as function of the Fe surface coverage. The patterns obtained for 5 keV Xe ion irradiation at 30 Degree-Sign incidence angle are analyzed with atomic force microscopy. Rutherford backscattering spectroscopy of the local steady state Fe content of the Fe-Si surface layer allows a quantitative correlation between pattern type and Fe coverage. With increasing Fe coverage the patterns change, starting from a flat surface at low coverage (< 2 Multiplication-Sign 10{sup 15} Fe/cm{sup 2}) over dot patterns (2-8 Multiplication-Sign 10{sup 15} Fe/cm{sup 2}), ripples patterns (8-17 Multiplication-Sign 10{sup 15} Fe/cm{sup 2}), pill bug structures (1.8 Multiplication-Sign 10{sup 16} Fe/cm{sup 2}) and a rather flat surface with randomly distributed weak pits at high Fe coverage (>1.8 Multiplication-Sign 10{sup 16} Fe/cm{sup 2}). Our results confirm the observations by Macko et al. for 2 keV Kr ion irradiation of Si with Fe co-deposition. In particular, we also find a sharp transition from pronounced ripple patterns with large amplitude (rms roughness {approx} 18 nm) to a rather flat surface (rms roughness {approx} 0.5 nm). Within this transition regime, we also observe the formation of pill bug structures, i.e. individual small hillocks with a rippled structure on an otherwise rather flat surface. The transition occurs within a very narrow regime of the steady state Fe surface coverage between 1.7 and 1.8 Multiplication-Sign 10{sup 16} Fe/cm{sup 2}, where the composition of the mixed Fe-Si surface layer of about 10 nm thickness reaches the stoichiometry of FeSi{sub 2}. Phase separation towards amorphous iron silicide is assumed as the major contribution for the pattern formation at lower Fe coverage and the sharp transition from ripple patterns to a flat surface.

36 MATERIALS SCIENCE↗

DOE OSTI2016

ASA-FTL: An adaptive separation aware flash translation layer for solid state drives

Here, the flash-memory based Solid State Drive (SSD) presents a promising storage solution for increasingly critical data-intensive applications due to its low latency (high throughput), high bandwidth, and low power consumption. Within an SSD, its Flash Translation Layer (FTL) is responsible for exposing the SSD’s flash memory storage to the computer system as a simple block device. The FTL design is one of the dominant factors determining an SSD’s lifespan and performance. To reduce the garbage collection overhead and deliver better performance, we propose a new, low-cost, adaptive separation-aware flash translation layer (ASA-FTL) that combines sampling, data clustering and selective caching of recency information to accurately identify and separate hot/cold data while incurring minimal overhead. We use sampling for light-weight identification of separation criteria, and our dedicated selective caching mechanism is designed to save the limited RAM resource in contemporary SSDs. Using simulations of ASA-FTL with both real-world and synthetic workloads, we have shown that our proposed approach reduces the garbage collection overhead by up to 28% and the overall response time by 15% compared to one of the most advanced existing FTLs. We find that the data clustering using a small sample size provides significant performance benefit while only incurring a very small computation and memory cost. In addition, our evaluation shows that ASA-FTL is able to adapt to the changes in the access pattern of workloads, which is a major advantage comparing to existing fixed data separation methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Hybrid Analytics Solution to Improve Coal Power Plant Operations

This project focused on developing advanced methods for thermal performance monitoring of a coal-fueled power plant. The specific goal was to develop and demonstrate a new thermal performance monitoring approach using a hybrid model that integrates a physics-based heat balance model with a machine learning-based pattern recognition model. The hybrid model enables increased accuracy and scope of the thermal analysis and an improved ability to monitor and detect changes in plant operation. This new approach takes full advantage of the individual model capabilities and creates an important new set of capabilities not previously possible using the two types of models separately. Using the heat balance model, a rich set of derived parameters (virtual sensors) are calculated from the measured plant operating data at each time point. The combined measured and derived data values are used by machine learning algorithms to create pattern recognition models over the range of normal unit operation. To create the monitoring models, historical data from normal operation of the plant is first processed by the heat balance model to compute the derived parameter data. The result is a greatly expanded set of normal operating data that can be used as input to create the pattern recognition model. Once the models are calibrated for normal operation, the hybrid model is suitable for use in continuous online monitoring. During online monitoring, new plant operating data is processed first by the heat balance model and then by the pattern recognition model. Results from the pattern recognition model quantify the deviation of each measured or derived parameter from its expected value in normal operation. The hybrid models can detect abnormal changes in plant operating data with very high accuracy and sensitivity. When abnormal behavior is detected, alerts are generated automatically for evaluation by the plant monitoring staff. The new hybrid solution product was developed and verified in the performance of the project. The hybrid solution was tested first in a simulation environment that mimicked the plant data systems and infrastructure used by U.S. power generating plants and utilities. The hybrid solution was then deployed for real-time, online monitoring of an operating coal-fueled power plant at a field test site. Field testing demonstrated that all hybrid solution development objectives were accomplished. The project work was based on combining the capabilities of two existing software products to create the new hybrid solution product. One of these was the existing MapEx® heat balance product and the other was the existing SureSense® advanced pattern recognition product. Each of these separate products was assessed to be at a Technology Readiness Level (TRL) of 9 at the start of the effort. The hybrid solution product was assessed to be at a TRL of 2 at the start of the project based on early feasibility work by the project team. At completion of the field testing performed in the project, the hybrid solution product was assessed to be at a TRL of 7. The project team expects that the hybrid solution product will be deployed commercially and will achieve a TRL of 9 within one year after completion of the project.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2012

HERCULES: A Pattern Driven Code Transformation System

New parallel computers are emerging, but developing efficient scientific code for them remains difficult. A scientist must manage not only the science-domain complexity but also the performance-optimization complexity. HERCULES is a code transformation system designed to help the scientist to separate the two concerns, which improves code maintenance, and facilitates performance optimization. The system combines three technologies, code patterns, transformation scripts and compiler plugins, to provide the scientist with an environment to quickly implement code transformations that suit his needs. Unlike existing code optimization tools, HERCULES is unique in its focus on user-level accessibility. In this paper we discuss the design, implementation and an initial evaluation of HERCULES.

Computer Science↗

DOE OSTI2012

HERCULES: A Pattern Driven Code Transformation System

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

Domain Wall Patterning and Giant Response Functions in Ferrimagnetic Spinels

Abstract The manipulation of mesoscale domain wall phenomena has emerged as a powerful strategy for designing ferroelectric responses in functional devices, but its full potential is not yet realized in the field of magnetism. This work shows a direct connection between magnetic response functions in mechanically strained samples of Mn 3 O 4 and MnV 2 O 4 and stripe‐like patternings of the bulk magnetization which appear below known magnetostructural transitions. Building off previous magnetic force microscopy data, a small‐angle neutron scattering is used to show that these patterns represent distinctive magnetic phenomena which extend throughout the bulk of two separate materials, and further are controllable via applied magnetic field and mechanical stress. These results are unambiguously connected to the anomalously large magnetoelastic and magnetodielectric response functions reported for these materials, by performing susceptibility measurements on the same crystals and directly correlating local and macroscopic data.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Internally cooled membrane-based absorber for dehumidification and water heating: Validated model and simulation study

This report presents a comprehensive model for advanced membrane-based absorber components accounting for three separate fluid streams, one of them providing internal cooling, with complex flow patterns. The model was implemented with various liquid desiccants and their properties (including LiCl, CaCl 2 , and [emim][OMS] ionic liquid [IL]). The model has been validated using data from two laboratory prototype absorbers, one with CaCl 2 as the working fluid and one with an IL as the working fluid. Entropy analysis was further carried out to verify the model and understand effect of internal cooling on the entropy variation of three fluid streams. The developed model and codes are expected to enable detailed configuration optimization and provide in-depth understanding of three-fluid heat and mass exchanger (HMX) performance. The paper also describes parametric studies of the HMX components in utilizing the latent heat removed in space cooling to heat water and numerically explores the unique benefit of its application in a semi-open absorption heat pump water heater. The results show that a single three-fluid HMX has the potential to achieve simultaneous dehumidification and water heating efficiently at cost effectiveness, particularly in hot and humid climates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Classification of hydrological parameter sensitivity and evaluation of parameter transferability across 431 US MOPEX basins

Not Available

Ren, Huiying↗

DOE OSTI2013

Structure and properties of Na{sub x}M{sub 2}SbO{sub 6}·yH{sub 2}O, M=Co(III), Ni(III) honeycomb oxyhydrates

The oxyhydrates Na{sub 0.85}Co{sub 2}SbO{sub 6}·1.7H{sub 2}O and Na{sub 0.95}Ni{sub 2}SbO{sub 6}·1.5H{sub 2}O were prepared by Br{sub 2} oxidation of Na{sub 3}Co{sub 2}SbO{sub 6} and Na{sub 3}Ni{sub 2}SbO{sub 6} and exposure to ambient air. Their composition and structure are characterized by thermogravimetric analysis, elemental analysis and powder X-ray diffraction. Both form monolayer hydrates with metal cations (Co or Ni) near the 3+ oxidation state. In the parent materials, MO{sub 6} octahedra surround SbO{sub 6} units, forming a honeycomb geometry; Rietveld refinement of the hydrate phases indicate that this motif is retained. Magnetic susceptibility plots display paramagnetic behavior and Curie–Weiss fits support the 3+ oxidation state (low spin d{sup 6}s=0 for Co and low spin d{sup 7}s=1/2 for Ni). Close inspection of the Ni hydrate’s susceptibility reveals a feature at 6.2 K and a non-linear magnetization at 2 K with no saturation up to 9 T. Heat capacity measurements show a large amount of excess entropy in the Ni hydrate in the 2–20 K temperature range, while the heat capacity of the Co hydrate can be described by a simple lattice contribution. The Ni hydrate sample is easily dehydrated by heating above 100 °C and forms a new Na-deficient phase, Na{sub 0.95}Ni{sub 2}SbO{sub 6}, which is stable at room temperature. Magnetic susceptibility of this phase is consistent with the Ni atom remaining in the 3+ oxidation state after dehydration. - Graphical abstract: Powder diffraction patterns of Na{sub 3}Ni{sub 2}SbO{sub 6}, Na{sub 0.95}Ni{sub 2}SbO{sub 6}·1.5H{sub 2}O and Na{sub 0.95}Ni{sub 2}SbO{sub 6}. Each pattern has been normalized in intensity. Cartoons depict the change in layer separation with hydration and give the approximate distances between layers and Ni atoms. Highlights: • New oxyhydrate phases with honeycomb lattices are formed. • Curie–Weiss fits indicate Ni{sup 3+} (s=1/2). • Heat capacity shows a large release of entropy for Ni phase, likely due to a complex magneto-structural phase transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

Measurement of Beam Lifetime and Applications for SPEAR3

Beam lifetime studies for the SPEAR3 storage ring are presented. The three lifetime components are separated with lifetime measurements under various combinations of beam currents and fill patterns and vertical scraper scans. Touschek lifetime is studied with rf voltage scans and with the horizontal or vertical scrapers inserted. The measurements are explained with calculations based on the calibrated lattice model. Quantum lifetime measurements are performed with reduced longitudinal and horizontal apertures, respectively, from which we deduce the radiation energy loss down to a few keV per revolution and the horizontal beam size.

43 PARTICLE ACCELERATORS↗

DOE OSTI2014

Big-Data RHEED analysis for understanding epitaxial film growth processes

Reflection high energy electron diffraction (RHEED) has by now become a standard tool for in-situ monitoring of film growth by pulsed laser deposition and molecular beam epitaxy. Yet despite the widespread adoption and wealth of information in RHEED image, most applications are limited to observing intensity oscillations of the specular spot, and much additional information on growth is discarded. With ease of data acquisition and increased computation speeds, statistical methods to rapidly mine the dataset are now feasible. Here, we develop such an approach to the analysis of the fundamental growth processes through multivariate statistical analysis of RHEED image sequence. This approach is illustrated for growth of LaxCa1-xMnO3 films grown on etched (001) SrTiO3 substrates, but is universal. The multivariate methods including principal component analysis and k-means clustering provide insight into the relevant behaviors, the timing and nature of a disordered to ordered growth change, and highlight statistically significant patterns. Fourier analysis yields the harmonic components of the signal and allows separation of the relevant components and baselines, isolating the assymetric nature of the step density function and the transmission spots from the imperfect layer-by-layer (LBL) growth. These studies show the promise of big data approaches to obtaining more insight into film properties during and after epitaxial film growth. Furthermore, these studies open the pathway to use forward prediction methods to potentially allow significantly more control over growth process and hence final film quality.

Big-Data↗

DOE OSTI2017

Direct synthesis of all-inorganic heterostructured CdSe/CdS QDs in aqueous solution for improved photocatalytic hydrogen generation

Here we present a facile aqueous approach to synthesize heterostructured CdSe/CdS QDs with all-inorganic chalcogenide S2- ligands under mild conditions. High-resolution transmission electron microscopy (HRTEM), X-ray diffraction (XRD), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and steady-state emission spectroscopy demonstrate that the heterostructured CdSe/CdS QDs with sulfur-rich surface composition are formed by heterogeneous nucleation of Cd2+ and S2- precursors on the CdSe QDs. After adsorption of small Ni(OH)(2) clusters over the surface in situ, the CdSe/CdS-Ni(OH)(2) photocatalyst enables H-2 production efficiently with an internal quantum yield of 52% under visible light irradiation at 455 nm, up to an 8-fold increase of activity to that of spherical CdSe QDs-Ni(OH)(2) under the same conditions. Femtosecond transient absorption spectroscopy, X-ray transient absorption (XTA) spectroscopy, steady-state and time-resolved emission spectroscopy show that the quasi-type-II band alignment in the CdSe/CdS heterostructure is responsible for the efficiency enhancement of light harvesting and surface/interfacial charge separation in solar energy conversion. The unprecedented results exemplify an easily accessible pattern of aqueous synthesis of all-inorganic heterostructured QDs for advanced photosynthetic H-2 evolution.

Li, Zhi-Jun↗

DOE OSTI2014

Evidence for two separate heliospheric current sheets of cylindrical shape during MID-2012

During the reversal of the Sun's polar fields at sunspot maximum, outward extrapolations of magnetograph measurements often predict the presence of two or more current sheets extending into the interplanetary medium, instead of the single heliospheric current sheet (HCS) that forms the basis of the standard 'ballerina skirt' picture. By comparing potential-field source-surface models of the coronal streamer belt with white-light coronagraph observations, we deduce that the HCS was split into two distinct structures with circular cross sections during mid-2012. These cylindrical current sheets were centered near the heliographic equator and separated in longitude by roughly 180°; a corresponding four-sector polarity pattern was observed at Earth. Each cylinder enclosed a negative-polarity coronal hole that was identifiable in extreme ultraviolet images and gave rise to a high-speed stream. The two current sheet systems are shown to be a result of the dominance of the Sun's nonaxisymmetric quadrupole component, as the axial dipole field was undergoing its reversal during solar cycle 24.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

WE-AB-204-06: Pseudo-CT Generation Using Undersampled, Single-Acquisition UTE-MDixon and Direct-Mapping Artificial Neural Networks for MR-Based Attenuation Correction and Radiation Therapy Planning

Purpose: Emerging technologies such as dedicated PET/MRI and MR-therapy systems require robust and clinically practical methods for determining photon attenuation. Herein, we propose using novel MR acquisition methods and processing for the generation of pseudo-CTs. Methods: A single acquisition, 190-second UTE-mDixon sequence with 25% (angular) sampling density and 3D radial readout was performed on nine volunteers. Three water-filled tubes were placed in the FOV for trajectory-delay correction. The MR data were reconstructed to generate three primitive images acquired at TEs of 0.1, 1.5 and 2.8 ms. In addition, three derived MR images were generated, i.e. two-point Dixon water/fat separation and R2* (1/T2*) map. Furthermore, two spatial features, i.e. local binary pattern (S-1) and relative spatial coordinates (S-2), were incorporated. A direct-mapping operator was generated using Artificial Neural Networks (ANNs) for transforming the MR features to a pseudo-CT. CT images served as the training data and, using a leave-one-out method, for performance evaluation using mean prediction deviation (MPD), mean absolute prediction deviation (MAPD), and correlation coefficient (R). Results: The errors between measured CT and pseudo-CT declined dramatically when the spatial features, i.e. S-1 and S-2, were included. The MPD, MAPD, and R were, respectively, 5±57 HU, 141±41 HU, and 0.815±0.066 for results generated by the ANN trained without the spatial features and were 32±26 HU, 115±18 HU, and 0.869±0.035 with the spatial features. The estimation errors of the pseudo-CT were smaller when both the S-1 and S-2 were used together than when either the S-1 or the S-2 was used. Pseudo-CT generation (256×256×256 voxels) by ANN took < 0.5 s using a computer having an Intel i7 3.4GHz CPU and 16 GB RAM. Conclusion: The proposed direct-mapping ANN approach is a technically accurate, clinically practical method for pseudo-CT generation and can potentially help improve the accuracy of MR-AC and MR-RTP applications. Please note that the project was completed with partial funding from the Ohio Department of Development grant TECH 11-063 and a sponsored research agreement with Philips Healthcare that is managed by Case Western Reserve University. As noted in the affiliations, some of the authors are Philips employees.

60 APPLIED LIFE SCIENCES↗