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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 37 records · Page 2

Community Energy by Design: A Simulation-Based Design Workflow Using Measured Data Clustering to Calibrate Urban Building Energy Models (UBEMs)

This paper presents a workflow that informs urban design decisions using measured data clustering to calibrate urban building energy models. The method's goal is to support urban design in terms of form, building systems configurations, as well as influencing user behavior aspects in the built environment through a systemic analysis of measured data to develop reliable future-case design scenario energy models. Detailed data on appliance-level electricity use are employed via data clustering to calibrate a urban building energy model for the Mueller community in Austin, TX, USA. The data were collected by the Pecan Street Institute for a year in 2014 from consumers in Austin and other surrounding cities. First, collected energy data were restructured and cleaned from corrupt and/or missing information. Second, in order to identify common energy use patterns, a model-based clustering algorithm for functional data was applied. Behavioral/usage profiles are determined through clustering and translated into usage schedules and behaviors. As a result, an urban building energy model built in the urban modeling interface (umi) was calibrated, with fully calibrated and semi-calibrated buildings, within a maximum calibration error margin of 14% for daily-scale averages. Finally, an illustration of calibrated-urban building energy model design case scenarios is presented, and implications on community energy potential effects are discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Beyond Energy Efficiency: A clustering approach to embed demand flexibility into building energy benchmarking

The intermittency of carbon-free renewables and the demand changes associated with the widespread push for electrifying the transportation and building sectors provides an opportunity for buildings to go beyond energy efficiency and push towards providing demand flexibility to the electricity grid. The duality of energy efficiency and demand flexibility is necessary for success in a sustainable and reliable energy transition. Current building energy benchmarking models are limited in their ability to integrate concepts of demand flexibility and/or utilize granular smart meter data. Thus, current benchmarking methods are focused annual energy usage and fail to incorporate how the time of use of energy consumption impacts emissions in a quickly changing energy grid. Without a more comprehensive view of energy usage and associated real-time emissions, current benchmarking methods are unlikely to realize the full decarbonization potential of buildings. New emerging data streams provide an opportunity to develop a new generation of benchmarking energy models that embed dimensions of energy efficiency, grid interactivity, and demand flexibility into their analysis. In this paper, we propose a four-step method for embedding grid interactivity and demand flexibility into building benchmarking models that utilizes emerging building and time-series electricity data streams. We first engineer features to produce a mix-type dataset that encompasses many attributes of grid-interactive and efficient buildings, and then we apply K-medoids using Gower's Distance to produce peer-group clusters. We apply the method to a case study of 306 primary and secondary schools in southern California, USA. The results show that the method effectively clusters buildings by attributes of demand flexibility and energy efficiency. The clustering results reveal patterns in inefficient building operations and demand inflexibility at the building peer group level. In conclusion, the interpretation of clusters can serve as an integrated energy efficiency and demand flexibility benchmarking model and inform performance-specific policy targeting for buildings that go beyond traditional efficiency measures.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A Two-Step Time-Series Data Clustering Method for Building-Level Load Profile

Residential and commercial buildings have huge potential to contribute value to improve grid resilience by participating grid services. To reveal the significant value, it is critical to estimate the grid service capability from these buildings. Unlike the large-scale distributed energy resources such as wind and solar farms, those buildings need to participate grid services in aggregation, not by individual. Therefore, it is important to appropriately group buildings for aggregation. The load profiles in the same group will have similar characteristics at the same time step, so grid operators can send the grid service signal to the customer group with a higher chance to respond at that time step. In this paper, we develop a load profile clustering method to classify the building-level load profiles for grid service capability estimation and the results have proved the effectiveness of this method.

AMI↗

Energetic Trends in Monomer Building Blocks for Uranyl Peroxide Clusters

Here, the uranyl triperoxide anionic monomer is a fundamental building block for uranyl peroxide polyoxometalate capsules. The reaction pathway from the monomer to the capsule can be greatly altered by the counterion: both the reaction rate and the resulting capsule structure. We synthesized and characterized uranyl triperoxides Mg 2 UO 2 (O 2 ) 3 ·13H 2 O (MgUT), Ca 2 UO 2 (O 2 ) 3 ·9H 2 O (CaUT), Sr 2 UO 2 (O 2 ) 3 ·9H 2 O (SrUT), and K 4 UO 2 (O 2 ) 3 ·3H 2 O (KUT) and compared their thermodynamic stabilities. The enthalpies of formation from oxides and elements of these compounds were calculated by thermochemical cycles from measurements by high temperature oxide melt drop solution calorimetry. Their formation enthalpies from oxides become more negative linearly as a function of the increasing basicity of the respective oxides on the Smith scale. This relationship holds for previously Li and Na analogues. Further affirming the trend, Δ H f,ox of MgUT departs from linearity, due to the distinct bonding environment of Mg 2+ , as compared to the other alkalis and alkaline earths in the series.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

From Theory to Practice: Feasibility Study of a Thermal Microgrid at a DoD Installation: Preprint

Advanced district thermal energy systems, also known as thermal microgrids, can electrify and decarbonize urban districts in a highly efficient way, but adoption of such systems, especially in the US, has been slow. Thermal microgrids use a network circulating water at near-ambient (60-80 degree F) (15- 25 degree C) temperatures, and water-source heat pumps at connected buildings to boost or lower the temperature for space conditioning and domestic hot water. Addressing challenges related to retrofits of existing buildings for integration with such systems, as well as quantifying the benefits of different configurations, will be key to unlocking the full potential of thermal microgrids for energy savings, decarbonization, and resiliency. This paper will do that, by reporting on preliminary results from a feasibility study of a thermal microgrid, and illustrating the process of conceptual design to seek the best possible performance, within the many constraints of existing buildings. The feasibility study focuses on a cluster of existing buildings, including a grocery store, big box style retail store, motel, and clinic, at a US Department of Defense installation in Germany. The study will assess the performance of a pilot-scale thermal microgrid serving those buildings, in terms of energy, emissions, and life cycle cost, and assess practical considerations (such as building retrofits and scalability) for future implementation. A significant opportunity exists for waste heat recovery from refrigeration at the grocery store (more than offsetting the entire building s space heating load in terms of waste heat availability), and modeling of the proposed thermal microgrid will assess the benefits of the waste heat integration. The moderate operating temperatures of thermal microgrids facilitate the integration of waste heat from a variety of sources, and the networks allow waste heat to be shared amongst buildings in proximity. Along with results on expected energy and emissions performance, as well as waste heat integration, the paper will assess implications of load diversity on system performance. The paper will also discuss the process of evaluating existing building HVAC systems for compatibility with a thermal microgrid, including the feasibility of lower heating hot water temperatures compatible with currently-available water-to-water heat pumps. The cluster of buildings under consideration in this study has much in common with commercial buildings in the United States. The process of and results from this feasibility study can inform assessment of the potential for thermal microgrids in other locations and help unlock the benefits of such systems for decarbonization and energy savings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

The Hardware of Smaller Clusters

Chris Saunders and three technologists are in high demand from Sandia's deep learning teams, and they're kept busy by building new clusters of computer nodes for researchers who need the power of supercomputing on a smaller scale. Sandia researchers working on Laboratory Directed Research & Development (LDRD) projects, or innovative ideas for solutions on short timeframes, formulate new ideas on old themes and frequently rely on smaller cluster machines to help solve problems before introducing their code to larger HPC resources. These research teams need an agile hardware and software environment where nascent ideas can be tested and cultivated on a smaller scale. Saunders and his team at Sandia's Science and Engineering Computing Environments are successfully enabling this research by creating pipelines for emerging code—from Cloud, to containers, to virtual machines—that build the right environment quickly to help teams solve their problems in a matter of days rather than months. While the larger HPC sources are available, it's these smaller clusters that can rapidly build a foundation for teams to build on for later development on larger systems.

97 MATHEMATICS AND COMPUTING↗

High-Performance Data Analysis Tools for Sun-Earth Connection Missions

The data analysis tool of choice for many Sun-Earth Connection missions is the Interactive Data Language (IDL) by ITT VIS. The increasing amount of data produced by these missions and the increasing complexity of image processing algorithms requires access to higher computing power. Parallel computing is a cost-effective way to increase the speed of computation, but algorithms oftentimes have to be modified to take advantage of parallel systems. Enhancing IDL to work on clusters gives scientists access to increased performance in a familiar programming environment. The goal of this project was to enable IDL applications to benefit from both computing clusters as well as graphics processing units (GPUs) for accelerating data analysis tasks. The tool suite developed in this project enables scientists now to solve demanding data analysis problems in IDL that previously required specialized software, and it allows them to be solved orders of magnitude faster than on conventional PCs. The tool suite consists of three components: (1) TaskDL, a software tool that simplifies the creation and management of task farms, collections of tasks that can be processed independently and require only small amounts of data communication; (2) mpiDL, a tool that allows IDL developers to use the Message Passing Interface (MPI) inside IDL for problems that require large amounts of data to be exchanged among multiple processors; and (3) GPULib, a tool that simplifies the use of GPUs as mathematical coprocessors from within IDL. mpiDL is unique in its support for the full MPI standard and its support of a broad range of MPI implementations. GPULib is unique in enabling users to take advantage of an inexpensive piece of hardware, possibly already installed in their computer, and achieve orders of magnitude faster execution time for numerically complex algorithms. TaskDL enables the simple setup and management of task farms on compute clusters. The products developed in this project have the potential to interact, so one can build a cluster of PCs, each equipped with a GPU, and use mpiDL to communicate between the nodes and GPULib to accelerate the computations on each node.

Messmer, Peter↗

Environmental effects on galaxies in clusters

Influences from the cluster environment build up steadily over long times so that the internal dynamics of a galaxy in a cluster change appreciably over a cluster crossing time. The galaxy can no longer be considered as an isolated object. Slow rotation of elliptical galaxies and observations on galaxy alignment within clusters of galaxies provide two independent pieces of observational evidence for cluster influence. A first cut at studying cluster influences on the internal dynamics of galaxies is presented by means of numerical experiments started from a rotating barlike galaxy placed in an external force field like that which a galaxy sees in a cluster. Both pattern motion and observable rotation are tidally braked by the cluster force field. The experiments verify that the braking rate scales inversely as the square of the cluster crossing time. Systematic internal motions are reduced so that observational V/sigma is less than 0.2, in agreement with observations on elliptical galaxies but sharply reduced from V/sigma of approximately 1.0 for the original model. The final shapes of tidally braked galaxies need not be spherical.

Miller, R. H.↗

The Hardware of Smaller Clusters (V.3.0)

Chris Saunders and three technologists are in high demand from Sandia’s deep learning teams, and they’re kept busy by building new clusters of computer nodes for researchers who need the power of supercomputing on a smaller scale. Sandia researchers working on Laboratory Directed Research & Development (LDRD) projects, or innovative ideas for solutions on short timeframes, formulate new ideas on old themes and frequently rely on smaller cluster machines to help solve problems before introducing their code to larger HPC resources. These research teams need an agile hardware and software environment where nascent ideas can be tested and cultivated on a smaller scale.

97 MATHEMATICS AND COMPUTING↗

Equilibrium stellar systems with spindle singularities

Equilibrium sequences of axisymmetric Newtonian clusters that tend toward singular states are constructed. The distribution functions are chosen to be of the form f = f(E, Jz). The numerical method then determines the density and gravitational potential self-consistently to satisfy Poisson's equation. For the prolate models, spindle singularities arise from the depletion of angular momentum near the symmetry axis. While the resulting density enhancement is confined to the region near the axis, the influence of the spindle extends much further out through its tidal gravitational field. Centrally condensed prolate clusters may contain strong-field regions even though the spindle mass is small and the mean cluster eccentricity is not extreme. While the calculations performed here are entirely Newtonian, the issue of singularities is an important topic in general relativity. Equilibrium solutions for relativistic star clusters can provide a testing ground for exploring this issue. The methods used in this paper for building nonspherical clusters can be extended to relativistic systems.

Shapiro, Stuart L.↗

Heterogeneous Clustering: Operational and User Impacts

Heterogeneous clustering can improve overall utilization of multiple hosts and can provide better turnaround to users by balancing workloads across hosts. Building a cluster requires both operational changes and revisions in user scripts.

Salm, Saita Wood↗

Mitigation for Removal of Building 01-103 in the Area 1 Subdock, Nevada National Security Site, Nye County, Nevada

Building 01-103, the Drill Bit Repair Building was originally recorded as SHPO Resource No. B18848 in 2020 during an architectural survey of the Area 1 Subdock (Collins et al. 2022). It was recommended individually eligible for listing in the NRHP under Criteria A and C and contributing to the significance of the Area 1 Subdock Historic District. The SHPO concurred with these determinations in a letter dated April 29, 2022 (Reed 2022). The Drill Bit Repair Building retains all seven aspects of integrity. The location, materials, workmanship, feeling, and association have not changed since its original construction. The design was modified slightly in 1996 with the addition of a removable and non-destructive chain-link fence. Nearby buildings 01-101 and 01-102 were removed (Collins and Menocal 2020) but the other buildings and storage yards remain. Therefore, the integrity of setting has been changed, but not to the degree that the building no longer conveys its significance (see Figures 4 and 5 for comparison). Building 01-103 was constructed in 1985 to coincide with the relocation of the Area 3 Subdock to Area 1. The design for the new Subdock provided a centralized cluster of buildings surrounded by two large storage yards. The buildings included administrative and engineering office space, warehouses, a radiograph building, and Building 01-103 as the drill bit maintenance and repair building, among others. The Drill Bit Repair Building was critical to the success of underground nuclear testing and is eligible under Criterion A for its contribution to broad patterns of history by maintaining specially designed equipment for underground nuclear testing at the NNSS. It is also eligible under Criterion C as it is the only recorded example of a facility built specifically for the maintenance of big-hole drill bits on the NNSS. As it retains both significance and integrity, it remains individually eligible under Criteria A and C. In addition to its individual significance, the Drill Bit Repair Building also contributes to the significance of the Area 1 Subdock Historic District as a representative of a big-hole drilling support facility necessary for underground nuclear testing. The building and the equipment therein were designed specifically for testing at the NNSS, where much of the early technology and methods for big-hole drilling were developed. Its removal will result in not only the demolition of a contributing element but also a change in the physical features of the district’s setting that contribute to its historic significance. The change in setting will diminish the district’s integrity. However, the district still contains numerous examples of other buildings constructed for the purpose of supporting big-hole drilling and remains eligible under Criteria A and C.

54 ENVIRONMENTAL SCIENCES↗

Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

Abstract Density functional theory (DFT) has been extensively used to model the properties of water. Albeit maintaining a good balance between accuracy and efficiency, no density functional has so far achieved the degree of accuracy necessary to correctly predict the properties of water across the entire phase diagram. Here, we present density-corrected SCAN (DC-SCAN) calculations for water which, minimizing density-driven errors, elevate the accuracy of the SCAN functional to that of “gold standard” coupled-cluster theory. Building upon the accuracy of DC-SCAN within a many-body formalism, we introduce a data-driven many-body potential energy function, MB-SCAN(DC), that quantitatively reproduces coupled cluster reference values for interaction, binding, and individual many-body energies of water clusters. Importantly, molecular dynamics simulations carried out with MB-SCAN(DC) also reproduce the properties of liquid water, which thus demonstrates that MB-SCAN(DC) is effectively the first DFT-based model that correctly describes water from the gas to the liquid phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stable Tetra- and Penta-Anions in the Gas Phase

The quest for stable gas-phase anions in highly negative charge states has been a great challenge. While multiply charged anions are stabilized in solids and liquids by compensating cations and solvation cells, respectively, stable anions containing less than a hundred atoms in the gas phase and capable of carrying charge beyond -3 is unknown. We report the discovery of thermodynamically stable tetra- and penta-anions, containing less than 50 and 80 atoms, respectively, in the gas phase. A universal model is developed that explains their stability in terms of the synergy between closed shell, high electron affinity, and size and predicts new highly-charged anions by using the known charged clusters as building blocks. Synthesis of these species can open a new chapter in materials chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Self-interaction correction in water–ion clusters

We study the importance of self-interaction errors in density functional approximations for various water–ion clusters. We have employed the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE, and SCAN to describe binding energies of hydrogen-bonded water–ion clusters, i.e., water–hydronium, water– hydroxide, water–halide, as well as non-hydrogen-bonded water–alkali clusters. In the hydrogen-bonded water–ion clusters, the building blocks are linked by hydrogen atoms, although the links are much stronger and longer-ranged than the normal hydrogen bonds between water molecules, because the monopole on the ion interacts with both permanent and induced dipoles on the water molecules. We find that self-interaction errors overbind the hydrogen-bonded water– ion clusters and that FLOSIC reduces the error and brings the binding energies into closer agreement with higher–level calculations. Here, the non-hydrogen-bonded water–alkali clusters are not significantly affected by self-interaction errors. Self-interaction corrected PBE predicts the lowest mean unsigned error in binding energies (≤ 50 meV/H 2 O) for hydrogen-bonded water–ion clusters. Self-interaction errors are also largely dependent on the cluster size, and FLOSIC does not accurately capture the subtle variation in all clusters, indicating the need for further refinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bayesian prior construction for uncertainty quantification in first-principles statistical mechanics

First-principles statistical mechanics enables the prediction of thermodynamic and kinetic properties of materials, but is computationally expensive. Many approaches require surrogate models to calculate energies within Monte Carlo or molecular dynamics simulations. Inexpensive surrogates such as cluster expansions enable otherwise intractable calculations by interpolating data from higher accuracy methods, such as Density Functional Theory (DFT). Surrogate models introduce uncertainty into downstream calculations, in addition to any uncertainty inherent to DFT calculations. Bayesian frameworks address this by quantifying uncertainty and incorporating expert knowledge through priors. However, constructing effective priors remains challenging. This work introduces and describes practical strategies for building Bayesian cluster expansions, focusing on basis truncation, hyperparameter selection, and ground state replication. We analyze multiple basis truncation schemes, compare cross-validation to the evidence-approximation for hyperparameter optimization, and provide methods to find and enforce ground-state-preserving models through priors. Additionally, we compare the uncertainties between different approximations to DFT (LDA, PBE, SCAN) against the uncertainty introduced with the use of cluster expansion surrogate models. These approaches are demonstrated on the BCC Li x Mg 1-x and Li x Al 1-x alloys, which are both of interest for solid-state Li batteries. Our results provide guidelines for constructing and utilizing Bayesian cluster expansions, thereby improving the transparency of materials modeling. Furthermore, the approaches and insights developed in this work can be transferred to a wide range of cluster expansion surrogate models, including the atomic cluster expansion and related machine-learned interatomic potential architectures.

Alloy theory↗

Mitigation for Removal of Building 01-202681 in the Main Storage Yard of the Area 1 Subdock, Nevada National Security Site, Nye County, Nevada

The Main Storage Yard was originally recorded as SHPO Resource No. S2772 in 2020 during an architectural survey of the Area 1 Subdock (Collins et al. 2022). It was recommended individually eligible for listing in the NRHP under Criteria A and C and as contributing to the significance of the potential Area 1 Subdock Historic District. The SHPO concurred with these determinations in a letter dated April 29, 2022 (Reed). The Main Storage Yard retains all seven aspects of integrity. The location, design, materials, workmanship, feeling, and association have not changed since the original construction. Since the purpose of the yard is to maintain storage equipment that is actively being used, the design and feeling will change each time equipment is moved. Such actions reinforce the integrity of design and feeling. Buildings 01-101 and 01-102 were removed (Collins and Menocal 2020), but the other buildings and storage yard remain. Therefore, the setting has been changed, but not to the degree that the Main Storage Yard no longer conveys its significance (see Figures 4 and 5 for comparison). The Main Storage Yard was designed to facilitate the relocation of the Area 3 Subdock to Area 1 in 1985. The design for the overall Subdock provided a centralized cluster of buildings surrounded by two large storage yards. While the North Storage Yard largely serves as overflow storage, the Main Storage Yard holds the majority of drill rigs and drilling equipment needed to support big hole drilling. The Main Storage Yard and its contents were essential elements of the nuclear testing drilling program on the NNSS thus making it eligible for the NRHP under Criterion A for its contribution to broad patterns of history by storing specially designed equipment for underground nuclear testing at the NNSS. It is also eligible under Criterion C as it is an engineered landscape that now serves as an open-air repository of drilling technology and nuclear testing. In addition to its individual significance, the Main Storage Yard also contributes to the significance of the Area 1 Subdock Historic District as it showcases a variety of big-hole drilling equipment, support facilities, and warehouses that were specially designed for nuclear testing at the NNSS. Despite the demolition of two contributing elements to date, the district still contains numerous examples of other facilities with the purpose of supporting big-hole drilling; therefore, the district still remains eligible under Criteria A and C.

54 ENVIRONMENTAL SCIENCES↗

Appendices for the Space Applications program, 1974

To achieve truly low cost system design with direct evolution for inorbit shuttle resupply, a modular building block approach has been adopted. The heart of the modular building block concept lies in the ability to use a common set of nonoptimized subsystems in such a way that a wide variety of missions can be flown with no detrimental impact on performance. By standardizing the mechanical configurations and electrical interfaces of the subsystem modules, and by designing each of them to be structurally and thermally independent entities, it is possible to cluster these building blocks or modules about an instrument system so as to adequately perform the mission without the need for subsystem redevelopments for each mission. This system concept offers the following capabilities: (1) the ability to launch and orbit the observatory by either the Delta, the Titan, or the space shuttle. (2) the ability to completely reconfigure the spacecraft subsystems for different launch vehicles, and (3) the ability to perform in-orbit resupply and/or emergency retrieval of the observatory.

Source record↗