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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 649 records · Page 36

Decomposing Loosely Coupled Mixed-Integer Programs for Optimal Microgrid Design

Microgrids are frequently employed in remote regions, in part because access to a larger electric grid is impossible, difficult, or compromises reliability and independence. Although small microgrids often employ spot generation, in which a diesel generator is attached directly to a load, microgrids that combine these individual loads and augment generators with photovoltaic cells and batteries as a distributed energy system are emerging as a safer, less costly alternative. In this work, we present a model that seeks the minimum-cost microgrid design and ideal dispatched power to support a small remote site for one year with hourly fidelity under a detailed battery model; this mixed-integer nonlinear program (MINLP) is intractable with commercial solvers but loosely coupled with respect to time. A mixed-integer linear program (MIP) approximates the model, and a partitioning scheme linearizes the bilinear terms. We introduce a novel policy for loosely coupled MIPs in which the system reverts to equivalent conditions at regular time intervals; this separates the problem into subproblems that we solve in parallel. We obtain solutions within 5% of optimality in at most six minutes across 14 MIP instances from the literature and solutions within 5% of optimality to the MINLP instances within 20 minutes.

97 MATHEMATICS AND COMPUTING↗

Eu(III) and Cm(III) Complexation by the Aminocarboxylates NTA, EDTA, and EGTA Studied with NMR, TRLFS, and ITC—An Improved Approach to More Robust Thermodynamics

The complex formation of Eu(III) and Cm(III) was studied via tetradentate, hexadentate, and octadentate coordinating ligands of the aminopolycarboxylate family, viz., nitrilotriacetate (NTA 3- ), ethylenediaminetetraacetate (EDTA 4- ), and ethylene glycol-bis(2-aminoethyl ether)-N,N,N',N'-tetraacetate (EGTA 4- ), respectively. Based on the complexones’ pK a values obtained from 1 H nuclear magnetic resonance (NMR) spectroscopic pH titration, complex formation constants were determined by means of the parallel-factor-analysis-assisted evaluation of Eu(III) and Cm(III) time-resolved laser-induced fluorescence spectroscopy (TRLFS). This was complemented by isothermal titration calorimetry (ITC), providing the enthalpy and entropy of the complex formation. This allowed us to obtain genuine species along with their molecular structures and corresponding reliable thermodynamic data. The three investigated complexones formed 1:1 complexes with both Eu(III) and Cm(III). Besides the established Eu(III)–NTA 1:1 and 1:2 complexes, we observed, for the first time, the existence of a Eu(III)–NTA 2:2 complex of millimolar metal and ligand concentrations. Demonstrated for thermodynamic studies on Eu(III) and Cm(III) interaction with complexones, the utilized approach is commonly applicable to many other metal–ligand systems, even to high-affinity ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Urban Observatory: A Multi-Modal Imaging Platform for the Study of Dynamics in Complex Urban Systems

We describe an “Urban Observatory” facility designed for the study of complex urban systems via persistent, synoptic, and granular imaging of dynamical processes in cities. An initial deployment of the facility has been demonstrated in New York City and consists of a suite of imaging systems—both broadband and hyperspectral—sensitive to wavelengths from the visible (∼400 nm) to the infrared (∼13 micron) operating at cadences of ∼0.01–30 Hz (characteristically ∼0.1 Hz). Much like an astronomical survey, the facility generates a large imaging catalog from which we have extracted observables (e.g., time-dependent brightnesses, spectra, temperatures, chemical species, etc.), collecting them in a parallel source catalog. We have demonstrated that, in addition to the urban science of cities as systems, these data are applicable to a myriad of domain-specific scientific inquiries related to urban functioning including energy consumption and end use, environmental impacts of cities, and patterns of life and public health. We show that an Urban Observatory facility of this type has the potential to improve both a city’s operations and the quality of life of its inhabitants.

54 ENVIRONMENTAL SCIENCES↗

On Concavity and Utilization Analytics of Wide-Area Network Transport Protocols

Wide-area data transfers in high-performance computing infrastructures and big data applications are increasingly carried over dynamically provisioned dedicated network connections, which provide high capacities with no competing traffic. Throughput of TCP and UDT over wide-area connections depends, often in a complex non-linear way, on the congestion control mechanism, buffer sizes, and the number of parallel streams. In addition, our extensive TCP and UDT throughput measurements and time traces over a suite of physical and emulated 10 Gbps connections with 0-366 ms round-trip times (RTTs) show significant statistical and temporal variations. Consequently, parameter selection and optimization for transport methods require data analytics to complement analytical throughput models. We present analytics based on the concavity-convexity of throughput profiles which provide insights into peak throughput and superior/inferior trend compared to linear interpolations based on RTT. In particular, we propose the utilization-concavity coefficient, a scalar metric that incorporates both utilization and concavity profile to characterize the overall performance of a transport protocol. These measurements-based anaytics enable us to select a transport protocol and its parameters for a given host and connection configuration to achieve high throughput with statistical guarantees.

Rao, Nageswara↗

Dynamic Phasor Modeling of Multi-Converter Systems

Generalized form of Dynamic Phasor (DP)-based modeling of multi-converter systems containing high order harmonics has not been proposed in the literature yet due to the complexity and large number of variables that should be included in the model. In this work a generalized form of a system-level model comprising high number of single-phase converters is presented. The proposed method can be applied to any number of single-phase voltage source converters (VSIs). Test cases of this modeling method containing 5 to 100 parallel connected single-phase voltage source inverters are modeled and simulation times are recorded. The results of the proposed method are compared and validated with conventional average models as well as detailed switching models. A systematic approach for comparing the accuracy and timestep between dynamic phasor modeling method and detailed switching model is illustrated. Advantage of DP models over conventional average models for stability assessment are also discussed at the end of the paper.

Xue, Yaosuo↗

Savannah River Site HB-Line Plutonium Oxide Production Process Simulation Model - 17458

The AFS II/Plutonium Oxide Production process is in its initial operational phase at the Savannah River Site's (SRS) HB-Line. The process is new for the facility where it is being performed, but the facility itself has been in use on and off for over 50 years. Beginning this process inside the facility has resulted in multiple process delays, due to both equipment issues and process restrictions. In order to better understand the process and to identify ways to improve facility performance, Savannah River Nuclear Solutions (SRNS), in conjuncture with Newport News Shipbuilding (NNS), developed the HB-Line Process Simulation Model. This tool completely replicates the operations that comprise the HB-Line process and simulates all of the constraints associated with the process. The model realistically accounts for the number of personnel required for a process step, the time required for a process step to occur, rules related to the parallel operation of process steps, and realistic equipment and operational delay data. The result is a tool that allows SRNS to test different scenarios for improving the process throughput, while realistically accounting for potential process delays and restrictions. The tool is currently in use and has allowed SRNS to present to their customer, the National Nuclear Security Administration (NNSA), estimated production capabilities over wide-ranging timetables and assumptions. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Distinguishing Research Reactor Fuels Using Neutron Multiplicity - 25615

Neutron measurements are one of the reliable means of interrogation of fissile material. Neutron measurements are used for total counting (pure metal fissile samples) or counting coincidence/multiplicity (for impure fissile samples). Various flavors of neutron measurement are used routinely by the IAEA to determine the fissile mass of an unknown sample. The objective of this work is to design an experiment to distinguish the two different fuel types using neutron multiplicity method. The design of experiment is performed using Monte Carlo N- Particle (MCNP) transport code. General Electric (GE) designed 1-MWt pool-type research reactor at UMass Lowell (UMLRR) uses Materials Testing Reactor (MTR) plate-type fuel consisting of 19 full and 2 partial fuel assemblies, controlled by four boron control blades and one regulating control rod. Two different fuel types are available at the UMLRR facility. In 2008, UMass Lowell obtained slightly burnt fuel assemblies from the decommissioned WPI research reactor. The simulation results discussed in this paper show that within the limits of statistical error, the single and double moments for the WPI and UMLRR fuels can be measured. The two fuels have very similar composition and enrichments resulting in very similar neutron multiplicity moments. This implies that neutron multiplicity measurements alone would not be sufficient to distinguish between the two fuel types at low burnups. The change in the observed single-double ratio between each fuel type is less than 6 % which falls below the uncertainty in the efficiency of the JCC71 slab detectors. The neutron signature from low burnup and low enriched uranium fuel are not strong, however, these can be measured under low background and long measurement times. This would be an important consideration in designing the experiments and parallel gamma measurements will also be planned. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Enabling real-time adaptation of machine learning models at x-ray Free Electron Laser facilities with high-speed training optimized computational hardware

The emergence of novel computational hardware is enabling a new paradigm for rapid machine learning model training. For the Department of Energy’s major research facilities, this developing technology will enable a highly adaptive approach to experimental sciences. In this manuscript we present the per-epoch and end-to-end training times for an example of a streaming diagnostic that is planned for the upcoming high-repetition rate x-ray Free Electron Laser, the Linac Coherent Light Source-II. We explore the parameter space of batch size and data parallel training across multiple Graphics Processing Units and Reconfigurable Dataflow Units. We show the landscape of training times with a goal of full model retraining in under 15 min. Although a full from scratch retraining of a model may not be required in all cases, we nevertheless present an example of the application of emerging computational hardware for adapting machine learning models to changing environments in real-time, during streaming data acquisition, at the rates expected for the data fire hoses of accelerator-based user facilities.

97 MATHEMATICS AND COMPUTING↗

Software for Sparse Tensor Decomposition on Emerging Computing Architectures

In this paper, we develop software for decomposing sparse tensors that is portable to and performant on a variety of multicore, manycore, and GPU computing architectures. The result is a single code whose performance matches optimized architecture-specific implementations. The key to a portable approach is to determine multiple levels of parallelism that can be mapped in different ways to different architectures, and we explain how to do this for the matricized tensor times Khatri--Rao product (MTTKRP), which is the key kernel in canonical polyadic tensor decomposition. Our implementation leverages the Kokkos framework, which enables a single code to achieve high performance across multiple architectures that differ in how they approach fine-grained parallelism. We also introduce a new construct for portable thread-local arrays, which we call compile-time polymorphic arrays. Not only are the specifics of our approaches and implementation interesting for tuning tensor computations, but they also provide a roadmap for developing other portable high-performance codes. As a last step in optimizing performance, we modify the MTTKRP algorithm itself to do a permuted traversal of tensor nonzeros to reduce atomic-write contention. Lastly, we test the performance of our implementation on 16- and 68-core Intel CPUs and the K80 and P100 NVIDIA GPUs, showing that we are competitive with state-of-the-art architecture-specific codes while having the advantage of being able to run on a variety of architectures.

97 MATHEMATICS AND COMPUTING↗

Transient cycling of nitrogen, organic carbon and oxygen within the free-flowing Columbia River corridor: Linking exposure time dependent biogeochemical reactions to river stage fluctuations (Final project report)

The objective of this project was to develop next-generation techniques for representing the transformations of complex reaction networks like those impacting transient river-corridors, then apply them to develop upscaling tools. The project contributed significantly to the development of Lagrangian “mass transfer particle tracking” (MTPT) tools that are the first numerical framework that explicitly separates mixing and spreading processes; a crucial distinction for accurate representations of reaction rates across scales. The MTPT approach uses an operator splitting scheme where physical transport processes are simulated using classical random walk methods and each particle is treated as a “container” that carries with it any number of chemical species. Mixing between particles is simulated using a colocation-probability based mass transfer kernel and reactions are evaluated on each particle after mixing. The method is stable, accurate, and also allows the explicit modeling of residence time distributions of the individual containers of mass. The MTPT scheme allowed us to explore several research questions related to reactive transport in river corridors and complex reaction networks. We found that it is possible to quantify the exposure time distributions (ETDs) of reactants and that this does suggest some pathways to upscaling. However, comparable approximations can be obtained using simplified (reduced dimensionality) MTPT simulations in less time with similar uncertainty, so development of extensive ETD-based methods was not productive. The major findings are that i) the MTPT schemes are robust and highly accurate across a range of arbitrarily complex reactions, ii) the methods can be efficiently parallelized and the parallel performance characteristics of MTPT are predictable, and iii) the MTPT tools allow simultaneous tracking of residence time. The development of these research tools into efficient software packages continues. The methods are already available to the community because open-source, working examples have been included with all publications.

54 ENVIRONMENTAL SCIENCES↗

Measurement of Scintillation and Ionization Yield and Scintillation Pulse Shape from Nuclear Recoils in Liquid Argon

We have measured the scintillation and ionization yield of recoiling nuclei in liquid argon as a function of applied electric field by exposing a dual-phase liquid argon time projection chamber (LAr-TPC) to a low energy pulsed narrow band neutron beam produced at the Notre Dame Institute for Structure and Nuclear Astrophysics. Liquid scintillation counters were arranged to detect and identify neutrons scattered in the TPC and to select the energy of the recoiling nuclei. We also report measurements of the scintillation yields for nuclear recoils with energies from 10.3 to 57.3 keV and for median applied electric fields from 0 to 970 V/cm. For the ionization yields, we report measurements from 16.9 to 57.3 keV and for electric fields from 96.4 to 486 V/cm. Furthermore, we report the observation of an anticorrelation between scintillation and ionization from nuclear recoils, which is similar to the anticorrelation between scintillation and ionization from electron recoils. Assuming that the energy loss partitions into excitons and ion pairs from 83m Kr internal conversion electrons is comparable to that from 207 Bi conversion electrons, we obtained the numbers of excitons (N ex ) and ion pairs (N i ) and their ratio (N ex /N i ) produced by nuclear recoils from 16.9 to 57.3 keV. Motivated by arguments suggesting direction sensitivity in LAr-TPC signals due to columnar recombination, a comparison of the light and charge yield of recoils parallel and perpendicular to the applied electric field is presented for the first time.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

THE IBEX RIBBON AND THE PICKUP ION RING STABILITY IN THE OUTER HELIOSHEATH. II. MONTE-CARLO AND PARTICLE-IN-CELL MODEL RESULTS

The nearly circular ribbon of energetic neutral atom (ENA) emission discovered by NASA’s Interplanetary Boundary EXplorer satellite ( IBEX ), is most commonly attributed to the effect of charge exchange of secondary pickup ions (PUIs) gyrating about the magnetic field in the outer heliosheath (OHS) and the interstellar space beyond. The first paper in the series (Paper I) presented a theoretical analysis of the pickup process in the OHS and hybrid-kinetic simulations, revealing that the kinetic properties of freshly injected proton rings depend sensitively on the details of their velocity distribution. It was demonstrated that only rings that are not too narrow (parallel thermal spread above a few km s{sup −1}) and not too wide (parallel temperature smaller than the core plasma temperature) could remain stable for a period of time long enough to generate ribbon ENAs. This paper investigates the role of electron dynamics and the extra spatial degree of freedom in the ring ion scattering process with the help of two-dimensional full particle-in-cell (PIC) kinetic simulations. A good agreement is observed between ring evolution under unstable conditions in hybrid and PIC models, and the dominant modes are found to propagate parallel to the magnetic field. We also present more realistic ribbon PUI distributions generated using Monte Carlo simulations of atomic hydrogen in the global heliosphere and examine the effect of both the cold ring-like and the hot “halo” PUIs produced from heliosheath ENAs on the ring stability. It is shown that the second PUI population enhances the fluctuation growth rate, leading to faster isotropization of the solar-wind-derived ring ions.

79 ASTRONOMY AND ASTROPHYSICS↗

Intelligent Partitioning based Fully Parallel AC Security-Constrained Optimal Power Flow

Today’s power grid is becoming more diverse and integrated with high-level distributed energy resources and smart control technologies that is creating a new set of grid management challenges in terms of large-scale, nonlinear, and non-convex problem modeling, complex and time-consuming computation, as well as difficult uncertainty handling. This project focused on solving a challenging multi-period security-constrained generation scheduling problem, which is of great importance for maximizing the social welfare of real-time dispatch, day-ahead market, as well as weekly planning of power systems. Our developed software explored parallel optimization algorithms for complex and realistic power system models, and develop fast, efficient, and robust grid optimization solutions on the high-performance computing platform that will enable increased grid economics, flexibility, resilience, as well as energy security in the United States.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Managing genomic variant calling workflows with Swift/T

Bioinformatics research is frequently performed using complex workflows with multiple steps, fans, merges, and conditionals. This complexity makes management of the workflow difficult on a computer cluster, especially when running in parallel on large batches of data: hundreds or thousands of samples at a time. Scientific workflow management systems could help with that. Many are now being proposed, but is there yet the “best” workflow management system for bioinformatics? Such a system would need to satisfy numerous, sometimes conflicting requirements: from ease of use, to seamless deployment at peta- and exa-scale, and portability to the cloud. We evaluated Swift/T as a candidate for such role by implementing a primary genomic variant calling workflow in the Swift/T language, focusing on workflow management, performance and scalability issues that arise from production-grade big data genomic analyses. In the process we introduced novel features into the language, which are now part of its open repository. Additionally, we formalized a set of design criteria for quality, robust, maintainable workflows that must function at-scale in a production setting, such as a large genomic sequencing facility or a major hospital system. The use of Swift/T conveys two key advantages. (1) It operates transparently in multiple cluster scheduling environments (PBS Torque, SLURM, Cray aprun environment, etc.), thus a single workflow is trivially portable across numerous clusters. (2) The leaf functions of Swift/T permit developers to easily swap executables in and out of the workflow, which makes it easy to maintain and to request resources optimal for each stage of the pipeline. While Swift/T’s data-level parallelism eliminates the need to code parallel analysis of multiple samples, it does make debugging more difficult, as is common for implicitly parallel code. Nonetheless, the language gives users a powerful and portable way to scale up analyses in many computing architectures.

Science & Technology - Other Topics↗

Model-based Dynamic Control of Speculative Forays in Parallel Computation

In simulations running in parallel, the processors would have to synchronize with other processors to maintain correct global order of computations. This can be done either by blocking computation until correct order is guaranteed, or by \textit{speculatively} proceeding with the best guess (based on local information) and later correcting errors if/as necessary. Since the gainful lengths of speculative forays depend on the dynamics of the application software and hardware at runtime, an online control system is necessary to dynamically choose and/or switch between the blocking and speculative strategies. In this paper, we formulate the reversible speculative computing in large-scale parallel computing as a dynamic linear feedback control (optimization) system model and evaluate its performance in terms of time and cost savings as compared to the traditional (forward) computing. We illustrate with an exact analogy in the form of vehicular travel under dynamic, delayed route information. The objective is to assist in making the optimal decision on what computational approach is to be chosen, by predicting the amount of time and cost savings (or losing) under different environments represented by different parameters and probability distribution functions. We consider the cases of Gaussian, exponential and log-normal distribution functions. The control system is intended for incorporating into speculative parallel applications such as optimistic parallel discrete event simulations to decide at runtime when and to what extent speculative execution can be performed gainfully.

Perumalla, Kalyan↗

Scale-dependent normalized amplitude and weak spectral anisotropy of magnetic field fluctuations in the solar wind turbulence

Turbulence in the solar wind was recently reported to be anisotropic, with the average power spectral index close to −2 when sampling parallel to the local mean magnetic field B{sub 0} and close to −5/3 when sampling perpendicular to the local B{sub 0}. This result was widely considered to be observational evidence for the critical balance theory (CBT), which is derived by making the assumption that the turbulence strength is close to one. However, this basic assumption has not yet been checked carefully with observational data. Here we present for the first time the scale-dependent magnetic-field fluctuation amplitude, which is normalized by the local B{sub 0} and evaluated for both parallel and perpendicular sampling directions, using two 30-day intervals of Ulysses data. From our results, the turbulence strength is evaluated as much less than one at small scales in the parallel direction. An even stricter criterion is imposed when selecting the wavelet coefficients for a given sampling direction, so that the time stationarity of the local B{sub 0} is better ensured during the local sampling interval. The spectral index for the parallel direction is then found to be −1.75, whereas the spectral index in the perpendicular direction remains close to −1.65. These two new results, namely that the value of the turbulence strength is much less than one in the parallel direction and that the angle dependence of the spectral index is weak, cannot be explained by existing turbulence theories, like CBT, and thus will require new theoretical considerations and promote further observations of solar-wind turbulence.

79 ASTRONOMY AND ASTROPHYSICS↗

On the inference of viscoelastic constants from stress relaxation experiments

Several constitutive theories have been proposed in the literature to model the viscoelastic response of materials, including widely used rheological constitutive models. These models are characterized by certain parameters ("time constants") that define the time scales over which the material relaxes. These parameters are primarily obtained from stress relaxation experiments using curve-fitting techniques. However, the question of how best to estimate these time constants remains open. As a step towards answering this question, we propose an optimal experimental design approach based on ideas from information geometry, namely Fisher information and Kullback-Leibler divergence. The material is modeled as a spring element in parallel with multiple Maxwell elements and described using a one- or two-term Prony series. Treating the time constants as unknowns, we develop expressions for the Fisher information and Kullback-Leibler divergence that allow us to maximize information gain from experimental data. Based on the results of this study, we propose that the largest time constant estimated from a stress relaxation experiment for a linear viscoelastic material should be at most one-fifth of the total time of the experiment in order to maximize information gain. Our results also provide confirmation that the equilibrium modulus of the material cannot be reliably determined from curve-fitting to data from a stress relaxation experiment.

Fisher information↗

Femtosecond Compression Dynamics and Timing Jitter Suppression in a THz-driven Electron Bunch Compressor

Herein we present the first demonstration of THz driven bunch compression and timing stabilization of a relativistic electron beam. Quasi-single-cycle strong field THz radiation is used in a shorted parallel-plate structure to compress a few-fC beam with 2.5 MeV kinetic energy by a factor of 2.7, producing a 39 fs rms bunch length and a reduction in timing jitter by more than a factor of 2 to 31 fs rms. This THz driven technique offers a significant improvement to beam performance for applications like ultrafast electron diffraction, providing a critical step towards unprecedented timing resolution in ultrafast sciences, and other accelerator applications using femtosecond-scale electron beams.

43 PARTICLE ACCELERATORS↗