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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 289 records · Page 16

All sources NASA NTRS DOE OSTI

DOE OSTI2019

Renormalization group computation of likelihood functions for cosmological data sets

I show how a renormalization group (RG) method can be used to incrementally integrate the information in cosmological large-scale structure data sets (including CMB, galaxy redshift surveys, etc.). I show numerical tests for Gaussian fields, where the method allows arbitrarily close to exact computation of the likelihood function in order N time, even for problems with no symmetry, compared to N 3 for brute force linear algebra (where N is the number of data points - to be fair, methods already exist to solve the Gaussian problem in at worst N log N time, and this method will not necessarily be faster in practice). The method requires no sampling or other Monte Carlo (random) element. Nonlinearity/non-Gaussianity can be accounted for to the extent that terms generated by integrating out small scale modes can be projected onto a sufficient basis, e.g., at least in the sufficiently perturbative regime. The formulas to evaluate are straightforward and require no understanding of quantum field theory, but this paper may also serve as a pedagogical introduction to Wilsonian RG for astronomers.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

A Critical Review of Existing Criteria for the Prediction of Pyrochlore Formation and Stability

Depending on intrinsic (e.g., radius ratio rule r Ln / r Zr ) and extrinsic factors (e.g., processing conditions), pyrochlore-type Ln 2 Zr 2 O 7 oxides achieve variable degrees of structural disorder. In this paper we report on a systematic study of the structural and microstructural characteristics of the Gd 2– x Ln x Zr 2 O 7 system, exploring the effect of replacing Gd with a wide range of homovalent lanthanide ions (Ln = Nd, Sm, Dy, Ho, Y, and Er; x = 0.20 and 0.80). All compositions were prepared via a mechanochemical reaction between the corresponding oxides and characterized by X-ray diffraction (standard and synchrotron sources) using the Rietveld method, as well as by Raman spectroscopy. Irrespective of chemical composition, this study reveals that all compositions exhibit a fluorite-like structure. Furthermore, by firing each sample at 800 and 1400 °C, we are able to analyze the transition to pyrochlore-like structures, featuring different degrees of disorder, in all but Gd 1.20 Y 0.80 Zr 2 O 7 , which retains the fluorite structure even after heating. The structural data are used to assess the existing criteria for predicting the formation and stability of the pyrochlore structure; according to this analysis, the simple radius ratio rule ( r Ln / r Zr ), provides a useful and sufficiently robust criterion. Because the pyrochlore structure has a strong tendency to disorder, it is not possible to define an empirical index similar to the Goldschmidt tolerance factor for perovskite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Towards an Introspective Dynamic Model of Globally Distributed Computing Infrastructures

Large-scale scientific collaborations like ATLAS, Belle II, CMS, DUNE, and others involve hundreds of research institutes and thousands of researchers spread across the globe. These experiments generate petabytes of data, with volumes soon expected to reach exabytes. Consequently, there is a growing need for computation, including structured data processing from raw data to consumer-ready derived data, extensive Monte Carlo simulation campaigns, and a wide range of end-user analysis. To manage these computational and storage demands, centralized workflow and data management systems are implemented. However, decisions regarding data placement and payload allocation are often made disjointly and via heuristic means. A significant obstacle in adopting more effective heuristic or AI-driven solutions is the absence of a quick and reliable introspective dynamic model to evaluate and refine alternative approaches. In this study, we aim to develop such an interactive system using real-world data. By examining job execution records from the PanDA workflow management system, we have pinpointed key performance indicators such as queuing time, error rate, and the extent of remote data access. The dataset includes five months of activity. Additionally, we are creating a generative AI model to simulate time series of payloads, which incorporate visible features like category, event count, and submitting group, as well as hidden features like the total computational load—derived from existing PanDA records and computing site capabilities. These hidden features, which are not visible to job allocators, whether heuristic or AI-driven, influence factors such as queuing times and data movement.

kilic, Ozgur Ozan [Brookhaven National Laboratory ↗

DOE OSTI2018

UPC++ V1.0

UPC++ is a C++11 library providing classes and functions that support Partitioned Global Address Space (PGAS) programming. We are revising the library under the auspices of the DOE's Exascale Computing Project, to meet the needs of applications requiring PGAS support. UPC++ is intended for implementing elaborate distributed data structures where communication is irregular or fine-grained. The UPC++ interfaces for moving non-contiguous data and handling memories with different optimal access methods are composable and similar to those used in conventional C++. The UPC++ programmer can expect communication to run at close to hardware speeds. The key facilities in UPC++ are global pointers, that enable the programmer to express ownership information for improving locality, one-sided communication, both put/get and RPC, futures and continuations. Futures capture data readiness state, which is useful in making scheduling decisions, and continuations provide for completion handling via callbacks. Together, these enable the programmer to chain together a DAG of operations to execute asynchronously as high-latency dependencies become satisfied.

ECP↗

DOE OSTI2021

krowkee

krowkee is a toolkit for scalably and efficiently summarizing many data streams in distributed memory. krowkee is intended for applications where one needs to summarize huge loosely structured data, such as matrices or graphs, where individual components such rows/columns or vertex adjacency information are impractical to store and directly inspect. krowkee ingests these objects as data streams - unstructured, arbitrarily ordered lists of updates - and accumulates summaries thereof in the form of data sketches.

Dunton, AlecM.↗

DOE OSTI2020

AMR-Wind [SWR-20-85]

AMR-Wind is a massively parallel, block-structured adaptive-mesh, incompressible flow solver for wind turbine and wind farm simulations. The solver is built on top of the AMReX library. AMReX is developed at LBNL , NREL , and ANL as part of the Block-Structured AMR Co-Design Center in DOE's Exascale Computing Project. AMReX library provides the mesh data structures, mesh adaptivity, as well as the linear solvers used for solving the governing equations. The primary applications for AMR-Wind are: performing large-eddy simulations (LES) of atmospheric boundary layer (ABL) flows, simulating wind farm turbine-wake interactions using actuator disk or actuator line models for turbines, and as a background solver when coupled with a near-body solver with overset methodology to perform blade-resolved simulations of multiple wind turbines within a wind farm.

Ananthan, Shreyas↗

DOE OSTI2024

PyTrac

SAND2025-00635O PyTrac is a software tool that analyzes and visualizes PTRAC event files generated by MCNP 6.3. It converts these files into a graph network that makes it easier to interpret individual histories. The software includes command line tools for viewing the graph data structure in both 2D and 3D formats. PyTrac also integrates with MCNP to run simulations and manage data files. This provides a streamlined approach to analyzing and understanding the complex data generated by MCNP simulations. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Nowack, Aaron [Sandia National Lab. (SNL-CA), Live↗

DOE OSTI2023

PeleLMeX: an AMR Low Mach Number Reactive Flow Simulation Code without level sub-cycling

PeleLMeX simulates chemically reacting low Mach number flows with block-structured adaptive mesh refinement (AMR). The code is built upon the AMReX library, which provides the underlying data structures and tools to manage and operate on them across massively parallel computing architectures. PeleLMeX algorithmic features are inherited from its predecessor PeleLM but key improvements allow representation of more complex physical processes. Together with its compressible flow counterpart PeleC, the thermo-chemistry library PelePhysics and the multi-physics library PeleMP, it forms the Pele suite of open-source reactive flow simulation codes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

UPC++ Specification v1.0, Draft 6

UPC++ is a C++11 library providing classes and functions that support Partitioned Global Address Space (PGAS) programming. We are revising the library under the auspices of the DOE’s Exascale Computing Project, to meet the needs of applications requiring PGAS support. UPC++ is intended for implementing elaborate distributed data structures where communication is irregular or fine-grained. The UPC++ interfaces for moving non-contiguous data and handling memories with different optimal access methods are composable and similar to those used in conventional C++. The UPC++ programmer can expect communication to run at close to hardware speeds. The key facilities in UPC++ are global pointers, that enable the programmer to express ownership information for improving locality, one-sided communication, both put/get and RPC, futures and continuations. Futures capture data readiness state, which is useful in making scheduling decisions, and continuations provide for completion handling via callbacks. Together, these enable the programmer to chain together a DAG of operations to execute asynchronously as high-latency dependencies become satisfied.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

UPC++ Specification v1.0, Draft 10

UPC++ is a C++11 library providing classes and functions that support Partitioned Global Address Space (PGAS) programming. We are revising the library under the auspices of the DOE’s Exascale Computing Project, to meet the needs of applications requiring PGAS support. UPC++ is intended for implementing elaborate distributed data structures where communication is irregular or fine-grained. The UPC++ interfaces for moving non-contiguous data and handling memories with different optimal access methods are composable and similar to those used in conventional C++. The UPC++ programmer can expect communication to run at close to hardware speeds. The key facilities in UPC++ are global pointers, that enable the programmer to express ownership information for improving locality, one-sided communication, both put/get and RPC, futures and continuations. Futures capture data readiness state, which is useful in making scheduling decisions, and continuations provide for completion handling via callbacks. Together, these enable the programmer to chain together a DAG of operations to execute asynchronously as high-latency dependencies become satisfied.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

UPC++ v1.0 Specification (Revision 2019.9.0)

UPC++ is a C++11 library providing classes and functions that support Partitioned Global Address Space (PGAS) programming. We are revising the library under the auspices of the DOE’s Exascale Computing Project, to meet the needs of applications requiring PGAS support. UPC++ is intended for implementing elaborate distributed data structures where communication is irregular or fine-grained. The UPC++ interfaces for moving non-contiguous data and handling memories with different optimal access methods are composable and similar to those used in conventional C++. The UPC++ programmer can expect communication to run at close to hardware speeds. The key facilities in UPC++ are global pointers, that enable the programmer to express ownership information for improving locality, one-sided communication, both put/get and RPC, futures and continuations. Futures capture data readiness state, which is useful in making scheduling decisions, and continuations provide for completion handling via callbacks. Together, these enable the programmer to chain together a DAG of operations to execute asynchronously as high-latency dependencies become satisfied.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

UPC++ Specification v1.0, Draft 8

UPC++ is a C++11 library providing classes and functions that support Partitioned Global Address Space (PGAS) programming. We are revising the library under the auspices of the DOE’s Exascale Computing Project, to meet the needs of applications requiring PGAS support. UPC++ is intended for implementing elaborate distributed data structures where communication is irregular or fine-grained. The UPC++ interfaces for moving non-contiguous data and handling memories with different optimal access methods are composable and similar to those used in conventional C++. The UPC++ programmer can expect communication to run at close to hardware speeds. The key facilities in UPC++ are global pointers, that enable the programmer to express ownership information for improving locality, one-sided communication, both put/get and RPC, futures and continuations. Futures capture data readiness state, which is useful in making scheduling decisions, and continuations provide for completion handling via callbacks. Together, these enable the programmer to chain together a DAG of operations to execute asynchronously as high-latency dependencies become satisfied.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

The Structural Characterisation and DFT-Aided Interpretation of Vibrational Spectra for Cyclo(l-Cys-d-Cys) Cyclic Dipeptide in a Solid State

Cyclic dipeptides with two intramolecular peptide bonds forming a six-membered 2,5-diketopiperazine ring are gaining significant attention due to their biological and chemical properties. Small changes in the local geometry of such molecules (from cis to trans) can lead to significant structural differences. This work presents the results of a study of cyclo(l-Cys-d-Cys), a dipeptide comprising two cysteine molecules in opposite chiral configurations, with the functional groups situated at both sides of the diketopiperazine ring. X-ray diffraction (XRD) experiment revealed that the molecule crystallises in the $P$-1 space group, which includes the centre of inversion. The IR and Raman vibrational spectra of the molecule were acquired and interpreted in terms of the potential energy distribution (PED) according to the results of density functional theory (DFT) calculations. The DFT-assisted analysis of energy frameworks for the hydrogen bond network within molecular crystals was performed to support the interpretation of X-ray structural data. The optimisation of the computational model based on three-molecule geometry sections from the crystallographic structure, selected to appropriately reflect the intermolecular interactions responsible for the formation of 1D molecular tapes in cyclo(l-Cys-d-Cys) crystal, allowed for better correspondence between theoretical and experimental vibrational spectra. This work can be considered the first complete structural characterisation of cyclo(l-Cys-d-Cys), complemented via vibrational spectroscopy results with full band assignment aided with the use of the DFT method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

WaterTAP3 Model Results for NAWI's Baseline Analyses

Description: This folder contains the results for the WaterTAP3 model that was used for the eight NAWI (National Alliance for Water Innovation) baseline studies published in the Environmental Science and Technology special issue: Technology Baselines and Innovation Priorities for Water Treatment and Supply. The data structure and content are described in a README.txt file. For more details on how to use the data and interpret the results please refer to the model documentation and GitHub site linked in the submission.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2022

WaterTAP3 Model Input Data for NAWI's Eight Source Water Baseline Analyses

This folder contains the input data for the WaterTAP3 model that was used for the eight NAWI (National Alliance for Water Innovation) source water baselines studies published in the Environmental Science and Technology special issue: Technology Baselines and Innovation Priorities for Water Treatment and Supply. There are also eight other separate DAMS submissions, one per source water, that include the model results for the published studies. In this data submission, all model inputs across the eight baselines are included. The data structure and content are described in a README.txt file. For more details on how to use the data in WaterTAP3 please refer to the model documentation and GitHub site found at "WaterTAP3 Github" linked in the submission resources.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

Improving the Accessibility and Usability of Geothermal Information with Data Lakes and Data Pipelines on the Geothermal Data Repository: Preprint

The Geothermal Data Repository (GDR) provides universal access to data and information resulting from research and development activities funded by the Department of Energy (DOE). The GDR has extended this universal access to big data through integration with data lakes developed by the Open Energy Data Initiative (OEDI). Previously, large datasets such as seismic waveform or distributed acoustic sensing (DAS) data could only be accessed by institutions with high performance data storage and compute capabilities, effectively limiting the accessibility of big data to national labs, larger universities, and major corporations. Moreover, the time and resources needed to transport big data and configure them can produce additional barriers to use. Many of the standard formats used for structured data models (also known as content models) are incapable of handling big data and can introduce additional usability problems, often requiring data to be reformatted prior to use. This paper will explore how recent integrations between the GDR and the OEDI data lake have improved the accessibility and usability of geothermal data in a big way, making the data available to a broader audience, and enabling collaborative analysis and innovation across the greater geothermal industry.

access↗

DOE OSTI2021

Improving the Accessibility and Usability of Geothermal Information with Data Lakes and Data Pipelines on the Geothermal Data Repository

access↗

DOE OSTI2025

Cataloging Legacy Data from the Tritium Systems Test Assembly Program

The Tritium Systems Test Assembly (TSTA) at Los Alamos National Laboratory, operational from 1984 to 2001, was critical in advancing fusion fuel cycle technologies, including tritium storage, gas separation, and pumping. TSTA’s contributions, particularly in safe tritium operations, have influenced subsequent fusion projects. This paper discusses the ongoing effort to digitize and catalog TSTA’s historical data to create a searchable resource for the fusion research community. While the long-term objective is to develop a relational database for structured data management, the project remains in the early phase, with current efforts focused on scanning and indexing physical documents. Initial plans for database implementations are also presented, outlining key considerations for structure, query indexing, and standardization. As digitization progresses, future discussions will refine these implantation details to ensure an efficient and comprehensive system. This initiative aims to preserve critical legacy data, enhance the design of tritium system facilities, and support the next generation of fusion energy research.

42 ENGINEERING↗