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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 919 records · Page 51

Queue wait time prediction in high performance computing (HPC) systems

High Performance Computing (HPC) systems are critical enablers for groundbreaking scientific research across various domains. Efficient resource allocation, facilitated by job scheduling, is paramount for maximizing the utilization of HPC systems. However, the variability in wait times for queued jobs poses challenges for users, necessitating accurate job wait time estimation. This paper explores the influence of job characteristics, including job size (the number of nodes requested and walltime), the queue to which the job is submitted and other resource requirements, on job wait times in leadership-class HPC systems. Focusing on the Theta Cray XC40 and Polaris machines at Argonne National Laboratory, the study evaluates the performance of different supervised learning algorithms in predicting job wait times. It also evaluates the impact of data preprocessing, including outlier detection, Principal Component Analysis (PCA), and feature selection, on the performance of wait time prediction models. The findings reveal insights into the relationship between job characteristics and wait times, offering a foundation for optimizing resource allocation and enhancing user experience. The methodologies and tools developed in this study are adaptable to other leadership-class HPC systems, providing a valuable contribution to the broader HPC community aiming to improve job scheduling efficiency and user satisfaction.

Okafor, Nwamaka↗

Baseload Nitrate Salt Central Receiver Power Plant Design (Final Report)

The objectives of the work were to demonstrate that a 100 MWe central receiver plant, using nitrate salt as the receiver coolant, thermal storage medium, and heat transport fluid in the steam generator, can 1) operate, at full load, for 6,400 hours each year using only solar energy, and 2) satisfy the DOE levelized energy cost goal of $0.09/kWhe (real 2009 $). To achieve these objectives the work incorporated a large range of tasks relating to many different aspects of a molten salt tower plant. The first Phase of the project focused on developing a baseline design for a Molten Salt Tower and validating areas for improvement. Tasks included a market study, receiver design, heat exchanger design, preliminary heliostat design, solar field optimization, baseline system design including PFDs and P&IDs and detailed cost estimate. The baseline plant met the initial goal of less than $0.14/kWhe, and reinforced the need to reduce costs in several key areas to reach the overall $0.09/kWhe goal. The major improvements identified from Phase I were: 1) higher temperature salt to improve cycle efficiency and reduce storage requirements, 2) an improved receiver coating to increase the efficiency of the receiver, 3) a large receiver design to maximize storage and meet the baseload hours objective, and 4) lower cost heliostat field. The second Phase of the project looked at advancing the baseline tower with the identified improvements and included key prototypes. To validate increasing the standard solar salt temperature to 600 °C a dynamic test was conducted at Sandia. The results ultimately proved the hypothesis incorrect and showed high oxide production and corrosion rates. The results lead to further testing of systems to mitigate the oxide production to be able to increase the salt temperature for a commercial plant. Foster Wheeler worked on the receiver design in both Phase I and Phase II looking at both design and lowering costs utilizing commercial fossil boiler manufacturing. The cost and design goals for the project were met with this task, but the most interesting results had to do with defining the failure modes and looking at a “shakedown analysis” of the combined creep-fatigue failure. A separate task also looked at improving the absorber coatings on the receiver tubes that would improve the efficiency of the receiver. Significant progress was made on developing a novel paint with a high absorptivity that was on par with the current Pyromark, but shows additional potential to be optimized further. Although the coating did not meet the emissivity goals, preliminary testing the new paint shows potential to be much more durable, and potential to improve the receiver efficiency through a higher average absorptivity over the lifetime. Additional coatings were also designed and modeled results meet the project goals, but were not tested. Testing for low cycle fatigue of the full length receiver tubes was designed and constructed, but is still currently undergoing testing. A novel small heliostat was developed through an extensive brainstorming and down select. The concept was then detailed further with inputs from component testing and eventually a full prototype was built and tested. This task met or exceeded the accuracy and structure goals and also beat the cost goal. This provides a significant solar field costs savings for Abengoa that will be developed further to be used in future commercial plants. Ultimately the $0.09/kWhe (real 2009 $) and 6,400 hours goals of the project were met.

14 SOLAR ENERGY↗

Operating-Envelopes-Aware Decentralized Welfare Maximization for Energy Communities: Preprint

We propose an operating-envelope-aware, prosumer-centric, and efficient energy community that aggregates individual and shared community distributed energy resources downstream of a regulated distribution system operator's (DSO) net energy metering revenue meter. Due to the elevated risk of grid constraint violations and to ensure safe network operation, the DSO imposes dynamic export and import limits, known as dynamic operating envelopes, on end-users' revenue meters. Given the operating envelopes, the proposed community market mechanism maximizes the community's social welfare in a decentralized fashion while every community member abides by its own operating envelopes. We show that the proposed market mechanism conforms with the cost-causation principle and guarantees community members a surplus level no less than their maximum surplus when they autonomously face the DSO. Lastly, a numerical study is implemented to showcase and compare the community's welfare under the proposed operating-envelopes-aware mechanisms to others, including the welfare of customers under the DSO's regime.

distributed energy resources aggregation↗

Single-atom automobile exhaust catalysts

Single-atom catalysts (SACs) with isolated metal centers are attracting great research interest because of their maximized metal utilization rates and unique structures. In the last decade, significant efforts have been made to design highly efficient and costeffective SACs with applications in automobile exhaust aftertreatment. SACs have not only demonstrated their high potential for improving the catalytic performance of current automobile exhaust catalysts but also provided an ideal platform for understanding the origins of catalyst reactivity. In this review, we summarize the general strategies for promoting the reactivity of metal SACs while maintaining their thermal stability during exhaust-abatement-related reactions. Highlights are provided on well-performed SACs for CO oxidation, unburnt hydrocarbon (HC) oxidation, and the selective catalytic reduction of NOx. The reaction mechanism and structure– performance relationship of SAC during these reactions are also discussed. Finally, perspectives are given on the trending research fields for designing more efficient single-atom automobile exhaust catalysts in the future.

Lu, Yubing↗

High Performance Computing - Power Application Programming Interface Specification

Achieving practical exascale supercomputing will require massive increases in energy efficiency. The bulk of this improvement will likely be derived from hardware advances such as improved semiconductor device technologies and tighter integration, hopefully resulting in more energy efficient computer architectures. Still, software will have an important role to play. With every generation of new hardware, more power measurement and control capabilities are exposed. Many of these features require software involvement to maximize feature benefits. This trend will allow algorithm designers to add power and energy efficiency to their optimization criteria. Similarly, at the system level, opportunities now exist for energy-aware scheduling to meet external utility constraints such as time of day cost charging and power ramp rate limitations. Finally, future architectures might not be able to operate all components at full capability for a range of reasons including temperature considerations or power delivery limitations. Software will need to make appropriate choices about how to allocate the available power budget given many, sometimes conflicting considerations.

97 MATHEMATICS AND COMPUTING↗

Optimization-Based Resiliency Verification in Microgrids via Maximal Adversarial Set Characterization

Critical energy infrastructures are increasingly relying on advanced sensing and control technologies for efficient and optimal utilization of flexible energy resources. Algorithmic procedures are needed to ensure that such systems are designed to be resilient to a wide range of cyber-physical adversarial events. This paper provides a robust optimization framework to quantify the largest adversarial perturbation that a system can accommodate without violating pre-specified resiliency metrics. We formulate the maximal adversarial set characterization as a bi-level optimization problem which is solved via Lagrangian relaxations.We illustrate the proposed algorithm on an islanded microgrid example: a modified IEEE 123-node feeder with distributed energy resources. Simulations are carried out to characterize the tolerable adversarial perturbations for varying levels of available flexibility (energy reserves).

Nazir, Mohammad Nawaf↗

Single gold atoms stabilized on nanoscale metal oxide supports are catalytic active centers for various reactions

Key recent findings that demonstrate that single‐gold atom sites stabilized on various oxide supports by –O bonds are the unique catalytic sites for a number of reactions, including the water‐gas shift reaction, methanol partial oxidation and steam reforming reactions, and the selective dehydrogenation of ethanol are summarized herein. Atomic dispersion of gold on various metal oxides was followed with aberration‐corrected high angle annular dark field/scanning transmission microscopy imaging and x‐ray absorption spectroscopy (XANES/EXAFS). Gold nanoparticles and subnanometer clusters are active only through their interfacial atoms directly interacting with the support, hence if present, they entail precious metal waste. From a design perspective, the important feature in these supported catalysts is the creation of many single‐site gold species anchored on the oxide support to maximize activity. Atomic gold‐centered catalyst designs afford 100% atom efficiency, and more importantly, have distinct product selectivity, different from that of extended metal surfaces. Novel experimental synthesis methods of atomically dispersed Au catalysts are discussed, which pave the way for the efficient use of precious metals, broadening the application of properly designed gold and other precious metals (Pt, Pd) to different reactions in energy conversion and green chemicals production. © 2015 American Institute of Chemical Engineers AIChE J , 62: 429–439, 2016

Wang, Chongyang↗

Graph-based optimization of epitope coverage for vaccine antigen design

Epigraph is a recently developed algorithm that enables the computationally efficient design of single or multi-antigen vaccines to maximize the potential epitope coverage for a diverse pathogen population. Potential epitopes are defined as short contiguous stretches of proteins, comparable in length to T-cell epitopes. This optimal coverage problem can be formulated in terms of a directed graph, with candidate antigens represented as paths that traverse this graph. Epigraph protein sequences can also be used as the basis for designing peptides for experimental evaluation of immune responses in natural infections to highly variable proteins. The epigraph tool suite also enables rapid characterization of populations of diverse sequences from an immunological perspective. Fundamental distance measures are based on immunologically relevant shared potential epitope frequencies, rather than simple Hamming or phylogenetic distances. Here, we provide a mathematical description of the epigraph algorithm, include a comparison of different heuristics that can be used when graphs are not acyclic, and we describe an additional tool we have added to the web-based epigraph tool suite that provides frequency summaries of all distinct potential epitopes in a population. Lastly, we also show examples of the graphical output and summary tables that can be generated using the epigraph tool suite and explain their content and applications.

60 APPLIED LIFE SCIENCES↗

Dehydroxylation kinetics of kaolinite and montmorillonite examined using isoconversional methods

The use of calcined clays as supplementary cementitious materials (SCMs) in concrete is a promising strategy towards decarbonizing the cement and concrete industry. This is especially relevant considering the ever-increasing demand for concrete. Comprehensive understanding of the kinetics of calcination is essential towards maximizing the potential reactivity of clay minerals while ensuring energy efficiency. In this study, the kinetics of the dehydroxylation of kaolinite and montmorillonite are investigated under non-isothermal conditions at constant heating rate. Activation energies ( E a ) are determined via Friedman differential and advanced Vyazovkin incremental methods over the isoconversional range; these are devoid of computational approximations, thus allowing kinetic analysis without assuming a specific reaction model. Kinetic equations—in the differential form as well as a combination of differential and integral forms are compared against the experimentally determined reaction models to identify the most probable dehydroxylation mechanism for kaolinite and montmorillonite. A reaction order mechanism is established for dehydroxylation of kaolinite, while montmorillonite is noted to undergo dehydroxylation via a single-step reversible diffusion-controlled process. Kinetic triplet—comprising activation energy, reaction model and pre-exponential factor—is used to predict isothermal calcination conditions, which is further verified using analytical techniques. Heat release rates of clay-portlandite blends from isothermal calorimetry are used within a thermodynamic framework to quantify reactivity of the calcined clays. Here, the study demonstrates a general approach based on isoconversional methods to predict calcination conditions for different clays that can be used in efficient and optimized production of blended cements or SCMs.

36 MATERIALS SCIENCE↗

gLaSDI: Parametric physics-informed greedy latent space dynamics identification

A parametric adaptive physics-informed greedy Latent Space Dynamics Identification (gLaSDI) method is proposed for accurate, efficient, and robust data-driven reduced-order modeling of high-dimensional nonlinear dynamical systems. In the proposed gLaSDI framework, an autoencoder discovers intrinsic nonlinear latent representations of high-dimensional data, while dynamics identification (DI) models capture local latent-space dynamics. Here, an interactive training algorithm is adopted for the autoencoder and local DI models, which enables identification of simple latent-space dynamics and enhances accuracy and efficiency of data-driven reduced-order modeling. To maximize and accelerate the exploration of the parameter space for the optimal model performance, an adaptive greedy sampling algorithm integrated with a physics-informed residual-based error indicator and random-subset evaluation is introduced to search for the optimal training samples on the fly. Further, to exploit local latent-space dynamics captured by the local DI models for an improved modeling accuracy with a minimum number of local DI models in the parameter space, a -nearest neighbor convex interpolation scheme is employed. The effectiveness of the proposed framework is demonstrated by modeling various nonlinear dynamical problems, including Burgers equations, nonlinear heat conduction, and radial advection. The proposed adaptive greedy sampling outperforms the conventional predefined uniform sampling in terms of accuracy. Compared with the high-fidelity models, gLaSDI achieves 17 to 2,658× speed-up with 1 to 5% relative errors.

97 MATHEMATICS AND COMPUTING↗

Pulsed anodic arc discharge for the synthesis of carbon nanomaterials

Pulsed arc discharges can improve arc control and tailor the ablation process in the production of 1D and 2D nanostructures from carbon anodes. In this work, low-dimensional carbon nanoparticles have been generated by means of anodic arc discharge in helium atmosphere excited with a square-wave modulated signal (1–5 Hz, 10% duty cycle). The discharges were performed between two graphite electrodes with maximal peak current of 250 A and maximal voltage of 65 V. The erosion rates and conversion efficiency of the ablated anode are compared to reference samples grown in DC steady arc mode. Ablation rates in pulsed arcs are typically of the order of 1 mg/s. Combination of fast Langmuir probe diagnostics and optical emission spectroscopy provided plasma parameters of the discharges at the arc column. Ranges of 10 16 –10 17 m -3 for electron density and 0.5–2.0 eV for electron temperature are estimated. The obtained samples were characterized with Raman spectroscopy and scanning electron microscopy. The deposit on the cathode after pulsed arc consisted of carbon nanostructures such as graphene nano-platelets and carbon nanotubes. Erosion dynamics of pulsed arc discharge has been described in terms of a global model and compared to steady arc discharge. A correlation is identified among discharge regimes, optical emission patterns and ablation modes. In conclusion, pulsed anodic arc discharge is a very efficient source of carbon nanomaterials. The large control of the discharge characteristics will permit to tailor accurately the production and the properties of carbon nanotubes and graphene. Here, this deposition method is promising for the fabrication of semiconducting nanomaterials with tuneable electrical and optical properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Discovering the Whole by the Coarse: A topological paradigm for data analysis

The increasing interest in big data applications is ushering in a large effort in seeking new, efficient, and adapted data models to reduce complexity, while preserving maximal intrinsic information. Graph-based models have recently been getting a lot of attention on account of their intuitive and direct connection to the data. The cost of these models, however, is to some extent giving up geometric insight as well as algebraic flexibility. Topology, as an intermediate analysis medium, focuses on coarse structures of an object/signal in general. It affords a formalism of transitioning from a local to a global description of an object, while providing significant information, which respects the local structure of measurements. It may also support a global visualization (e.g., data variation trends) and enhances the understanding of the underlying phenomenon. Throughout this article, measurements may be considered proximal in various ways, depending on the specific application, and the selected proximity metrics are subsequently used in the construction of a graph structure, thus highlighting various groups of neighboring data. As described later, these groups, often based on proximity criteria, are represented by n-simplices, where n + 1 corresponds to the number of points in an associated group. Collectively, they form what is (and will be throughout) referred to as a simplicial complex, a special representation of a topological space. We find the key advantage of computational topology is its inherently algebraic structure on the basic elements of the resulting graph-like structure.

97 MATHEMATICS AND COMPUTING↗

Operation of Natural Gas Pipeline Networks With Storage Under Transient Flow Conditions

Here, we formulate a nonlinear optimal control problem for intraday operation of a natural gas pipeline network that includes storage reservoirs. The dynamics of compressible gas flow through pipes, compressors, reservoirs, and wells are considered. In particular, a reservoir is modeled as a rigid, hollow container that stores gas under isothermal conditions and uniform density, and a well is modeled as a vertical pipe. For each pipe, flow dynamics are described by a coupled partial differential equation (PDE) system in density and mass flux variables, with momentum dissipation modeled using the Darcy–Wiesbach friction approximation. Compressors are modeled as scaling up the pressure of gas between the inlet and outlet. The governing equations for all network components are spatially discretized and assembled into a nonlinear differential-algebraic equation (DAE) system, which synthesizes above-ground pipeline and subsurface reservoir dynamics into a single reduced-order model. We seek to maximize an objective function that quantifies economic profit and network efficiency subject to the flow equations and inequalities that represent operating limitations. The problem is solved using a primal–dual interior point solver, and the solutions are validated in computational experiments and simulations on several pipeline test networks to demonstrate the effectiveness of the proposed methodology.

03 NATURAL GAS↗

Sequential Design of Experiments

A sequential design of experiments strategy is being developed and implemented that allows for adaptive learning based on incoming results as the experiment is being run. The plan is to incorporate these strategies for the NCCC and TCM experimental campaigns to be run in the coming months. This strategy for experimentation has the advantages of allowing new data collected during the experiment to inform future experimental runs based on their projected utility for a particular goal. For example, the current effort for the MEA capture system at NCCC plans to focus on maximally improving the quality of prediction of CO 2 capture efficiency as measured by the width of the confidence interval for the underlying response surface that is modeled as a function of 1) Flue Gas Flowrate [1000-3000] kg/hr; 2) CO 2 weight fraction [0.125-0.175]; 3) Lean solvent loading [0.1-0.3], and; 4) Lean solvent flowrate [3000-12000] kg/hr.

99 GENERAL AND MISCELLANEOUS↗

Preliminary simultaneous L/C-band images from the JPL aircraft synthetic aperture radar

A squint mode processor for the processing of JPL aircraft SAR data collected in L-band and C-band is described which meets the criteria of optimum SNR, polarization isolation, and resolution. A steerable prefilter maximizes SNR while reducing the amount of data for processing efficiency. The resolution of images produced from data recorded at nonzero drift angle is improved by range migration compensation. The standard output products include high resolution images (with a range resolution of 7.5 m and an azimuth resolution of 2.74 m), four-look images (produced by averaging every four pixels in the azimuth direction for speckle reduction), and magnitude/phase-difference images (produced by correlating images of similar polarizations).

Lou, Yunling↗

Simulating Operations at a Spaceport

SPACESIM is a computer program for detailed simulation of operations at a spaceport. SPACESIM is being developed to greatly improve existing spaceports and to aid in designing, building, and operating future spaceports, given that there is a worldwide trend in spaceport operations from very expensive, research- oriented launches to more frequent commercial launches. From an operational perspective, future spaceports are expected to resemble current airports and seaports, for which it is necessary to resolve issues of safety, security, efficient movement of machinery and people, cost effectiveness, timeliness, and maximizing effectiveness in utilization of resources. Simulations can be performed, for example, to (1) simultaneously analyze launches of reusable and expendable rockets and identify bottlenecks arising from competition for limited resources or (2) perform what-if scenario analyses to identify optimal scenarios prior to making large capital investments. SPACESIM includes an object-oriented discrete-event-simulation engine. (Discrete- event simulation has been used to assess processes at modern seaports.) The simulation engine is built upon the Java programming language for maximum portability. Extensible Markup Language (XML) is used for storage of data to enable industry-standard interchange of data with other software. A graphical user interface facilitates creation of scenarios and analysis of data.

Nevins, Michael R.↗

Modeling Geometric Arrangements of TiO2-Based Catalyst Substrates and Isotropic Light Sources to Enhance the Efficiency of a Photocatalystic Oxidation (PCO) Reactor

The closed confined environments of the ISS, as well as in future spacecraft for exploration beyond LEO, provide many challenges to crew health. One such challenge is the availability of a robust, energy efficient, and re-generable air revitalization system that controls trace volatile organic contaminants (VOCs) to levels below a specified spacecraft maximum allowable concentration (SMAC). Photocatalytic oxidation (PCO), which is capable of mineralizing VOCs at room temperature and of accommodating a high volumetric flow, is being evaluated as an alternative trace contaminant control technology. In an architecture of a combined air and water management system, placing a PCO unit before a condensing heat exchanger for humidity control will greatly reduce the organic load into the humidity condensate loop ofthe water processing assembly (WPA) thereby enhancing the life cycle economics ofthe WPA. This targeted application dictates a single pass efficiency of greater than 90% for polar VOCs. ~ Although this target was met in laboratory bench-scaled reactors, no commercial or SBIR-developed prototype PCO units examined to date have achieved this goal. Furthermore, the formation of partial oxidation products (e.g., acetaldehyde) was not eliminated. It is known that single pass efficiency and partial oxidation are strongly dependent upon the contact time and catalyst illumination, hence the requirement for an efficient reactor design. The objective of this study is to maximize the apparent contact time and illuminated catalyst surface area at a given reactor volume and volumetric flow. In this study, a Ti02-based photocatalyst is assumed to be immobilized on porous substrate panels and illumination derived from linear isotropic light sources. Mathematical modeling using computational fluid dynamics (CFD) analyses were performed to investigate the effect of: 1) the geometry and configuration of catalyst-coated substrate panels, 2) porosity of the supporting substrate, and 3) varying the light source and spacing on contact time and illuminated catalyst area.

Richards, Jeffrey T.↗