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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Stochastic Continuous-time Flexibility Scheduling and Pricing in Wholesale Electricity Markets

Large-scale integration of intermittent renewable energy sources (RES) is calling for additional flexibility resources as well as more advanced modeling and optimization techniques to account for the increasing uncertainty and variability in power systems operation. As the RES integration gains momentum, the magnitude and frequency of their variations increase, which may trigger ramping scarcity events in real-time power systems operation. This necessitates revisiting the present definition of power systems flexibility and reserve services to reflect their robustness and adequacy towards sub-interval variations of the load and RES, as well as adjusting the operation models to accommodate the new reserve services. This project took a fundamental approach and aimed at developing continuous-time scheduling and pricing model that accurately models the continuous-time variations of load and RES and efficiently deploys the ramping capability of flexible resources to compensate the sources of variability and uncertainty in the market. In this regard, this project pursued the following goals: Developing stochastic multi-fidelity continuous-time optimization models for scheduling of energy storage (ES) systems and flexible loads in wholesale energy markets; Developing the theory and practices of continuous-time locational marginal pricing for valuating energy storage systems and flexible loads in wholesale energy markets; Developing function space solution approach to convert the proposed stochastic multi-fidelity continuous-time optimization models into tractable mixed-integer linear optimization models; and Defining flexibility reserve as a new type of reserve in markets that would enable ultimate participation of energy storage devices in provision of services to compensate the variability and uncertainty of RES in electricity markets. This project successfully completed all five major tasks defined in the SOPO, and produced 8 high-impact journal papers, 6 conference papers, 3 published U.S. patents, and one web-based software for continuous-time operation optimization of power systems. The application of the proposed flexibility reserve and the stochastic multi-fidelity continuous-time operation scheduling models would modify the forward commitment and schedule of generating units, ES devices and flexible loads, and would line up the resources in such a way that the composition of available resources is better prepared to respond to the sub-hourly variations of the load and renewable resources in real-time operation. Therefore, this project paves the way to sustainable, reliable, and economic integration of renewable energy resources in power system, supporting the progress towards reaching the national targets on energy independence. Even if the proposed models offers a radically different point of view as compared to existing models, it does not alter fundamentally the architecture of power systems operations, nor the complexity of the scheduling problem, so the integration of this project in power systems is extremely practical.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Growth rate as a link between microbial diversity and soil biogeochemistry

The growth rate of a microorganism is a simple yet profound way to quantify its impact on the world. The absolute growth rate of a microbial population reflects rates of resource assimilation, biomass production, and element transformation, some of the many ways that organisms affect Earth’s ecosystems and climate. Microbial fitness in the environment depends on the ability to reproduce quickly when conditions are favorable and adopt a survival physiology when conditions worsen, which cells coordinate by adjusting their relative growth rate. At the population level, relative growth rate is a sensitive metric of fitness, linking survival and reproduction to the ecology and evolution of populations. Techniques combining ‘omics and stable isotope probing enable sensitive measurements of growth rates of microbial assemblages and individual taxa in soil. Microbial ecologists can explore how the growth rates of taxa with known traits and evolutionary histories respond to changes in resource availability, environmental conditions, and interactions with other organisms. We anticipate that quantitative and scalable data on the growth rates of soil microorganisms, coupled with measurements of biogeochemical fluxes, will allow scientists to test and refine ecological theory and advance process-based models of carbon flux, nutrient uptake, and ecosystem productivity. Finally, measurements of in situ microbial growth rates provide insights into the ecology of populations and can be used to quantitatively link microbial diversity to soil biogeochemistry.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

We present here a massively parallel implementation of the recently developed CPS(D-3) excitation energy model that is based on cluster perturbation theory. The new algorithm extends the one developed in Baudin et al. [J. Chem. Phys., 150, 134110 (2019)] to leverage multiple nodes and utilize graphical processing units for the acceleration of heavy tensor contractions. Furthermore, we show that the extended algorithm scales efficiently with increasing amounts of computational resources and that the developed code enables CPS(D-3) excitation energy calculations on large molecular systems with a low time-to-solution. More specifically, calculations on systems with over 100 atoms and 1000 basis functions are possible in a few hours of wall clock time. This establishes CPS(D-3) excitation energies as a computationally efficient alternative to those obtained from the coupled-cluster singles and doubles model.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS1988

Solid earth as a recycling systems and the lateral growth of Precambrian North America

If plotted on mass vs time diagrams, geologic entities (for example, continental and oceanic crust, sediments, and mineral resources) display an exponential (power law) relationship, with entity per unit time increasing toward the present. This relationship is consistent with the concept of recycling and can be simulated mathematically. The approach is based on the plate tectonic theory and considers area-age or mass-age distributions of crystalline basement and sediments for major global tectonic realms. Each tectonic realm is characterized by a specific lifespan, which is an inverse function of its recycling rate. The estimated average half-area of half-mass ages are given. The corresponding parameters for continental crust are 690 Ma for K/Ar, and approximately 1200 Ma for Rb/St and U-Th/Pb dating pairs. Tectonic diversity preserved in the geologic record is therefore a function of time, with oceanic tectonic realms, because of their rapid recycling, underrepresented in the rocks older than approximately 300 Ma. The Sm/Nd isotopic systematic of sediments suggest that, for a near steady-state post-Archean sedimentary mass, recycling is approximately 90 + or - 5 percent cannibalistic. This yields an estimated upper limit on crust-mantle exchange via sediment subduction of approximately 1.1 + or - 0.5 x 10 g a(sup -1) considerably less than demanded by isotopic constraints. The discrepancy may indicate the existence of additional loci, such as orogenic belts, for significant crust-mantle interaction.

Veizer, Jan↗
NASA NTRS1997

Oxygen Production on Mars Using Solid Oxide Electrolysis

If oxygen for propulsion and life support needs were to be extracted from martian resources, significant savings in launch mass and costs could be attained for both manned and unmanned missions. In addition to reduced cost the ability to produce oxygen from martian resources would decrease the risks associated with long duration stays on the surface of Mars. One method of producing the oxygen from the carbon dioxide rich atmosphere of Mars involves solid oxide electrolysis. A brief summary of the theory of operation will be presented followed by a schematic description of a Mars oxygen production pland and a discussion of its power consumption characteristics.

Sridhar, K. R.↗
NASA NTRS1992

Telerobotic system performance measurement - Motivation and methods

A systems performance-based strategy for modeling and conducting experiments relevant to the design and performance characterization of telerobotic systems is described. A developmental testbed consisting of a distributed telerobotics network and initial efforts to implement the strategy described is presented. Consideration is given to the general systems performance theory (GSPT) to tackle human performance problems as a basis for: measurement of overall telerobotic system (TRS) performance; task decomposition; development of a generic TRS model; and the characterization of performance of subsystems comprising the generic model. GSPT employs a resource construct to model performance and resource economic principles to govern the interface of systems to tasks. It provides a comprehensive modeling/measurement strategy applicable to complex systems including both human and artificial components. Application is presented within the framework of a distributed telerobotics network as a testbed. Insight into the design of test protocols which elicit application-independent data is described.

Kondraske, George V.↗
NASA NTRS2003

Collectives for Multiple Resource Job Scheduling Across Heterogeneous Servers

Efficient management of large-scale, distributed data storage and processing systems is a major challenge for many computational applications. Many of these systems are characterized by multi-resource tasks processed across a heterogeneous network. Conventional approaches, such as load balancing, work well for centralized, single resource problems, but breakdown in the more general case. In addition, most approaches are often based on heuristics which do not directly attempt to optimize the world utility. In this paper, we propose an agent based control system using the theory of collectives. We configure the servers of our network with agents who make local job scheduling decisions. These decisions are based on local goals which are constructed to be aligned with the objective of optimizing the overall efficiency of the system. We demonstrate that multi-agent systems in which all the agents attempt to optimize the same global utility function (team game) only marginally outperform conventional load balancing. On the other hand, agents configured using collectives outperform both team games and load balancing (by up to four times for the latter), despite their distributed nature and their limited access to information.

Tumer, K.↗
NASA NTRS2003

Application of Core Theory to the Airline Industry

Competition in the airline industry has been fierce since the industry was deregulated in 1978. The proponents of deregulation believed that more competition would improve efficiency and reduce prices and bring overall benefits to the consumer. In this paper, a case is made based on core theory that under certain demand and cost conditions more competition can actually lead to harmful consequences for industries like the airline industry or cause an empty core problem. Practices like monopolies, cartels, price discrimination, which is considered inefficient allocation of resources in many other industries, can actually be beneficial in the case of the airline industry in bringing about an efficient equilibrium.

Raghavan, Sunder↗
DOE OSTI2020

Accurate and efficient description of interacting carriers in quantum nanostructures by selected configuration interaction and perturbation theory

In this paper, we present a method to accurately and efficiently calculate many-body states of interacting carriers in quantum nanostructures based on a combination of iterative selection of configurations and perturbation theory. This method enables investigations of large excitonic complexes and multielectron systems with near full configuration interaction accuracy, even though only a small subspace of the full many-body Hilbert space is sampled, thus saving orders of magnitudes in computational resources. Important advantages of this method are that the convergence is controlled by a single parameter, the threshold, and that ground and excited states can be treated on an equal footing. On the example of InAsP nanowire quantum dots described using a million-atom tight-binding approach, we demonstrate the extreme efficiency of the method by numerical studies of large excitonic complexes filling up to the fourth electronic shell. We find that the method generally converges fast as a function of the threshold, profiting from a significant acceleration due to the perturbative corrections. The role of the choice of single-particle basis states is discussed. It is found that the algorithm converges faster in the Hartree-Fock basis only for highly charged systems, where Coulomb repulsion dominates. Finally, based on the observation that second-order perturbative energy corrections only depend on off-diagonal elements of the many-body Hamiltonian, we present a way to accurately calculate many-body states that requires only a relatively small number of Coulomb matrix elements.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Security Constrained Distributed Transaction Model for Multiple Prosumers

Massive access of renewable energy has prompted demand-side distributed resources to participate in regulation and improve flexibility of power systems. With large-scale access of massive, decentralized, and diverse distributed resources, demand-side market members have transformed from traditional “consumers” to “prosumers”. To explore the distributed transaction model of prosumers, in this paper, a multi-prosumer distributed transaction model is proposed, and the Conditional Value-at-Risk (CVaR) theory is applied to quantify potential risks caused by the stochastic characteristics inherited from renewable energy. First, a prosumer model under constraints of the distribution network including photovoltaic units, fuel cells, energy storage system, central air conditioning and flexible loads is established, and a multi-prosumer distributed transaction strategy is proposed to achieve power sharing among multiple prosumers. Second, a prosumer transaction model based on CVaR is constructed to measure risks inherited from the uncertainty of PV output within the prosumer and ensure safety of system operation in extreme PV output scenarios. Then, the alternating direction multiplier method (ADMM) is utilized to solve the constructed model efficiently. Finally, distributed transaction costs of prosumers are distributed fairly based on the generalized Nash equilibrium to maximize social benefits. Simulation results show the multi-prosumer distributed transaction mechanism established under the proposed generalized Nash equilibrium method can encourage power sharing among prosumers, increasing their own income and social benefits. Also, the CVaR can assist decision making of prosumers in weighting the risks and benefits, improving system resilience through energy management of prosumers.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS2010

The Application of Modeling and Simulation in Capacity Management within the ITIL Framework

Tightly integrating modeling and simulation techniques into Information Technology Infrastructure Library (ITIL) practices can be one of the driving factors behind a successful and cost-effective capacity management effort for any Information Technology (IT) system. ITIL is a best practices framework for managing IT infrastructure, development and operations. Translating ITIL theory into operational reality can be a challenge. This paper aims to highlight how to best integrate modeling and simulation into an ITIL implementation. For cases where the project team initially has difficulty gaining consensus on investing in modeling and simulation resources, a clear definition for M&S implementation into the ITIL framework, specifically its role in supporting Capacity Management, is critical to gaining the support required to garner these resources. This implementation should also help to clearly define M&S support to the overall system mission. This paper will describe the development of an integrated modeling approach and how best to tie M&S to definitive goals for evaluating system capacity and performance requirements. Specifically the paper will discuss best practices for implementing modeling and simulation into ITIL. These practices hinge on implementing integrated M&S methods that 1) encompass at least two or more predictive modeling techniques, 2) complement each one's respective strengths and weaknesses to support the validation of predicted results, and 3) are tied to the system's performance and workload monitoring efforts. How to structure two forms of modeling: statistical and simUlation in the development of "As Is" and "To Be" efforts will be used to exemplify the integrated M&S methods. The paper will show how these methods can better support the project's overall capacity management efforts.

Rahmani, Sonya↗
NASA NTRS1999

Potential Flow Theory and Operation Guide for the Panel Code PMARC

The theoretical basis for PMARC, a low-order panel code for modeling complex three-dimensional bodies, in potential flow, is outlined. PMARC can be run on a wide variety of computer platforms, including desktop machines, workstations, and supercomputers. Execution times for PMARC vary tremendously depending on the computer resources used, but typically range from several minutes for simple or moderately complex cases to several hours for very large complex cases. Several of the advanced features currently included in the code, such as internal flow modeling, boundary layer analysis, and time-dependent flow analysis, including problems involving relative motion, are discussed in some detail. The code is written in Fortran77, using adjustable-size arrays so that it can be easily redimensioned to match problem requirements and computer hardware constraints. An overview of the program input is presented. A detailed description of the input parameters is provided in the appendices. PMARC results for several test cases are presented along with analytic or experimental data, where available. The input files for these test cases are given in the appendices. PMARC currently supports plotfile output formats for several commercially available graphics packages. The supported graphics packages are Plot3D, Tecplot, and PmarcViewer.

Ashby, Dale L.↗
DOE OSTI2022

Quantum algorithmic measurement

There has been recent promising experimental and theoretical evidence that quantum computational tools might enhance the precision and efficiency of physical experiments. However, a systematic treatment and comprehensive framework are missing. Here we initiate the systematic study of experimental quantum physics from the perspective of computational complexity. To this end, we define the framework of quantum algorithmic measurements (QUALMs), a hybrid of black box quantum algorithms and interactive protocols. We use the QUALM framework to study two important experimental problems in quantum many-body physics: determining whether a system’s Hamiltonian is time-independent or time-dependent, and determining the symmetry class of the dynamics of the system. We study abstractions of these problems and show for both cases that if the experimentalist can use her experimental samples coherently (in both space and time), a provable exponential speedup is achieved compared to the standard situation in which each experimental sample is accessed separately. Our work suggests that quantum computers can provide a new type of exponential advantage: exponential savings in resources in quantum experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Abstract Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions of calculations at the generalized gradient approximation (GGA) level of theory. It is now feasible to carry out high-throughput calculations using more accurate methods, such as meta-GGA DFT; however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing (GGA) calculations. Instead, we propose here a general procedure by which higher-fidelity, low-coverage calculations (e.g., meta-GGA calculations for selected chemical systems) can be combined with lower-fidelity, high-coverage calculations (e.g., an existing database of GGA calculations) in a robust and scalable manner. We then use legacy PBE(+ U ) GGA calculations and new r 2 SCAN meta-GGA calculations from the Materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions, and discuss practical considerations for its implementation.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Some considerations in low-cost image processing on a university main frame: The Penn State (ORSER) experience

The ORSER System as implemented on the Penn State University Computation Center's IBM main frame is an exceptionally useful mechanism for instructing the present and future remote sensing community in the theory and practice of automated analysis of digitized data. From its beginning, the system was used as the hands-on back-bone of a graduate level "Multispectral Remote Sensing" one-term course taught annually in the School of Forest Resources. It was also used at the end of a senior-level undergraduate "Introduction to Remote Sensing" course, and in teaching a variety of short courses, ranging in length from a few days for small groups of remote sensing consultants with specific application interests, to a 2-week course oganized by NASA for regional and urban planners who had little or no previous exposure to remote sensing. Because of its modular construction, the ORSER is suitable for all classes of remote sensing users. Although in a beginning course only 6 to 10 of the programs are generally used, the researcher has a set of about 35 programs available for his analyses.

Turner, B. J.↗
DOE OSTI2021

Argonne Leadership Computing Facility: 2021 Operational Assessment Report

This Operational Assessment Report describes how the Argonne Leadership Computing Facility (ALCF) met or exceeded every one of its goals for calendar year (CY) 2021 as an advanced scientific computing center. In CY 2021, the ALCF operated its production resource, Theta, an Intel-based Cray XC40 system (11.7-petaflops) augmented with 24 NVIDIA DGX A100-based nodes (3.9-petaflops) that supports diverse workloads, integrating data analytics with artificial intelligence (AI) training and learning in a single platform. In 2021, we began deploying Polaris, our newest 40- petaflops system, and augmented this powerful testbed system with an additional 28 nodes to support the integration of real-time experiments and HPC resources. We also deployed our two largest storage systems yet, named Grand and Eagle, that will bring new services to our users and will power data-driven research for years to come. Last year, Theta delivered a total of 20.8 million node-hours to 16 Innovative and Novel Computational Impact on Theory and Experiment (INCITE) projects and 7.2 million node-hours to ASCR Leadership Computing Challenge (ALCC) projects (32 awarded during the 2020–2021 ALCC year and 17 awarded during the 2021–2022 ALCC year), as well as substantial support to Director’s Discretionary (DD) projects (5.5 million node-hours). As Table ES.1 shows, Theta performed exceptionally well in terms of overall availability (95.1 percent), scheduled availability (99.4 percent), and utilization (98.1 percent; Table 2.1). As of the submission date of this document, ALCF’s user community has published 249 papers in high-quality, peer-reviewed journals and technical proceedings. At the 2021 International Conference for High Performance Computing, Networking, Storage and Analysis (SC’21), Argonne researchers won two HPCwire Readers’ Choice Awards and were part of a Gordon Bell Prize finalist team recognized for developing an AI-enabled, multi-resolution simulation framework for studying complex biomolecular machines. Their framework was used to observe the SARS-CoV-2 replication-transcription machinery in action, by directly integrating experimental data. ALCF also provided a comprehensive program of high-performance computing (HPC) support services to help our community make productive use of the facility’s diverse and growing collection of resources. We are now entering the exascale era, with exascale machines being planned for national laboratories across the country, including Aurora at Argonne National Laboratory (Argonne) in 2023. ALCF researchers have been leading and guiding numerous strategic activities that will push the boundaries of what’s possible in computational science and engineering and allow us to deliver science on day one.

97 MATHEMATICS AND COMPUTING↗