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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

PATRIC, the bacterial bioinformatics database and analysis resource

The Pathosystems Resource Integration Center (PATRIC) is the all-bacterial Bioinformatics Resource Center (BRC) (http://www.patricbrc.org). A joint effort by two of the original National Institute of Allergy and Infectious Diseases-funded BRCs, PATRIC provides researchers with an online resource that stores and integrates a variety of data types [e.g. genomics, transcriptomics, protein– protein interactions (PPIs), three-dimensional protein structures and sequence typing data] and associated metadata. Datatypes are summarized for individual genomes and across taxonomic levels. All genomes in PATRIC, currently more than 10 000, are consistently annotated using RAST, the Rapid Annotations using Subsystems Technology. Summaries of different data types are also provided for individual genes, where comparisons of different annotations are available, and also include available transcriptomic data. PATRIC provides a variety of ways for researchers to find data of interest and a private workspace where they can store both genomic and gene associations, and their own private data. Both private and public data can be analyzed together using a suite of tools to perform comparative genomic or transcriptomic analysis. PATRIC also includes integrated information related to disease and PPIs. All the data and integrated analysis and visualization tools are freely available. This manuscript describes updates to the PATRIC since its initial report in the 2007 NAR Database Issue.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

LES FOR SIMULATING THE GAS EXCHANGE PROCESS IN A SPARK IGNITION ENGINE

The gas exchange process is known to be a significant source of cyclic variability in Internal Combustion Engines (ICE). Traditionally, Large Eddy Simulations (LES) are expected to capture these cycle-to-cycle variations. This paper reports a numerical effort to establish best practices for capturing cyclic variability with LES tools in a Transparent Combustion Chamber (TCC) spark ignition engine. The main intention is to examine the sensitivity of cycle averaged mean and Root Mean Square (RMS) flow fields and Proper Orthogonal Decomposition (POD) modes to different computational hardware, adaptive mesh refinement (AMR) and LES sub-grid scale (SGS) models, since these aspects have received little attention in the past couple of decades. This study also examines the effect of near-wall resolution on the predicted wall shear stresses. LES is pursued with commercially available CONVERGE code. Two different SGS models are tested, a one-equation eddy viscosity model and dynamic structure model. The results seem to indicate that both mean and RMS fields without any SGS model are not much different than those with LES models, either one-equation eddy viscosity or dynamic structure model. Computational hardware results in subtle quantitative differences, especially in RMS distributions. The influence of AMR on both mean and RMS fields is negligible. The predicted shear stresses near the liner walls is also found to be relatively insensitive to near-wall resolution except in the valve curtain region.

Ameen, Muhsin M↗
DOE OSTI2015

Analysis of biosurfaces by neutron reflectometry: From simple to complex interfaces

Because of its high sensitivity for light elements and the scattering contrast manipulation via isotopic substitutions, neutron reflectometry (NR) is an excellent tool for studying the structure of soft-condensed material. These materials include model biophysical systems as well as in situ living tissue at the solid–liquid interface. The penetrability of neutrons makes NR suitable for probing thin films with thicknesses of 5–5000 Å at various buried, for example, solid–liquid, interfaces [J. Daillant and A. Gibaud, Lect. Notes Phys. 770, 133 (2009); G. Fragneto-Cusani, J. Phys.: Condens. Matter 13, 4973 (2001); J. Penfold, Curr. Opin. Colloid Interface Sci. 7, 139 (2002)]. Over the past two decades, NR has evolved to become a key tool in the characterization of biological and biomimetic thin films. Highlighted In the current report are some of the authors' recent accomplishments in utilizing NR to study highly complex systems, including in-situ experiments. Such studies will result in a much better understanding of complex biological problems, have significant medical impact by suggesting innovative treatment, and advance the development of highly functionalized biomimetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

On the consistency of Monte Carlo track structure DNA damage simulations

Purpose: Monte Carlo track structures (MCTS) simulations have been recognized as useful tools for radiobiological modeling. However, the authors noticed several issues regarding the consistency of reported data. Therefore, in this work, they analyze the impact of various user defined parameters on simulated direct DNA damage yields. In addition, they draw attention to discrepancies in published literature in DNA strand break (SB) yields and selected methodologies. Methods: The MCTS code Geant4-DNA was used to compare radial dose profiles in a nanometer-scale region of interest (ROI) for photon sources of varying sizes and energies. Then, electron tracks of 0.28 keV–220 keV were superimposed on a geometric DNA model composed of 2.7 × 10{sup 6} nucleosomes, and SBs were simulated according to four definitions based on energy deposits or energy transfers in DNA strand targets compared to a threshold energy E{sub TH}. The SB frequencies and complexities in nucleosomes as a function of incident electron energies were obtained. SBs were classified into higher order clusters such as single and double strand breaks (SSBs and DSBs) based on inter-SB distances and on the number of affected strands. Results: Comparisons of different nonuniform dose distributions lacking charged particle equilibrium may lead to erroneous conclusions regarding the effect of energy on relative biological effectiveness. The energy transfer-based SB definitions give similar SB yields as the one based on energy deposit when E{sub TH} ≈ 10.79 eV, but deviate significantly for higher E{sub TH} values. Between 30 and 40 nucleosomes/Gy show at least one SB in the ROI. The number of nucleosomes that present a complex damage pattern of more than 2 SBs and the degree of complexity of the damage in these nucleosomes diminish as the incident electron energy increases. DNA damage classification into SSB and DSB is highly dependent on the definitions of these higher order structures and their implementations. The authors’ show that, for the four studied models, different yields are expected by up to 54% for SSBs and by up to 32% for DSBs, as a function of the incident electrons energy and of the models being compared. Conclusions: MCTS simulations allow to compare direct DNA damage types and complexities induced by ionizing radiation. However, simulation results depend to a large degree on user-defined parameters, definitions, and algorithms such as: DNA model, dose distribution, SB definition, and the DNA damage clustering algorithm. These interdependencies should be well controlled during the simulations and explicitly reported when comparing results to experiments or calculations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

iBLAST: Incremental BLAST of new sequences via automated e-value correction

Search results from local alignment search tools use statistical scores that are sensitive to the size of the database to report the quality of the result. For example, NCBI BLAST reports the best matches using similarity scores and expect values (i.e., e-values) calculated against the database size. Given the astronomical growth in genomics data throughout a genomic research investigation, sequence databases grow as new sequences are continuously being added to these databases. As a consequence, the results (e.g., best hits) and associated statistics (e.g., e-values) for a specific set of queries may change over the course of a genomic investigation. Thus, to update the results of a previously conducted BLAST search to find the best matches on an updated database, scientists must currently rerun the BLAST search against the entire updated database, which translates into irrecoverable and, in turn, wasted execution time, money, and computational resources. To address this issue, we devise a novel and efficient method to redeem past BLAST searches by introducing iBLAST. iBLAST leverages previous BLAST search results to conduct the same query search but only on the incremental (i.e., newly added) part of the database, recomputes the associated critical statistics such as e-values, and combines these results to produce updated search results. Our experimental results and fidelity analyses show that iBLAST delivers search results that are identical to NCBI BLAST at a substantially reduced computational cost, i.e., iBLAST performs (1 + δ )/ δ times faster than NCBI BLAST, where δ represents the fraction of database growth. We then present three different use cases to demonstrate that iBLAST can enable efficient biological discovery at a much faster speed with a substantially reduced computational cost.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

GeoRePORT Protocol and Spreadsheet Template

The Geothermal Resource Portfolio Optimization and Reporting Technique (GeoRePORT) was developed with funding from the U.S. Department of Energy Geothermal Technologies Office to assist in identifying and pursuing long-term investment strategies through the development of a resource reporting protocol. GeoRePORT provides scientists and nonscientists a comprehensive and quantitative means of reporting: (1) features intrinsic to geothermal sites (project grade) and (2) maturity of the development (project readiness). Because geothermal feasibility is not determined by any single factor (e.g., temperature, permeability, permitting), a site?s project grade and readiness are evaluated on 12 attributes pertaining to geological, technical, or socio-economic feasibility. In this submission, we present the geological, socio-economic, and technical protocols as well as the spreadsheet template for easy data entry and reporting of the GeoRePORT protocol.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Energy Consumption, Performance, and Cost Estimates for Medium and Heavy-Duty Vehicles Based on 2022 Assumptions

Assumptions for this work was collected and the analysis was completed in FY22. This contains information for more than 20 types of medium and heavy duty vehicles. Vehicles with various levels of hybridization, electric and fuel cell powertrains are considered in this work. More details are available in the report published by Argonne accessible from https://vms.taps.anl.gov/research-highlights/u-s-doe-vto-hfto-r-d-benefits/. TechScape, a convenient data visualization tool is also provided by Argonne for this data, accessible from [TechScape Web](https://vms.taps.anl.gov/data/techscape-web-2023/).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Using a particle-in-cell model for accelerator control room applications

Many accelerator control rooms rely on envelope models to simulate beam dynamics because they are fast and accurate at tracking the beam core. Particle-in-Cell (PIC) models, however, can track particles inside and outside the core and, with the improvements of computers, are now fast enough to be used in control rooms. The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory is currently developing a tool to use a Particle-in-Cell model for control room applications. This report covers the progress so far and the future goals of using PyORBIT, a Particle-in-Cell simulation model, in the SNS control room.

Cathey, Brandon↗
DOE OSTI2014

Geospatial Optimization of Siting Large-Scale Solar Projects

Recent policy and economic conditions have encouraged a renewed interest in developing large-scale solar projects in the U.S. Southwest. However, siting large-scale solar projects is complex. In addition to the quality of the solar resource, solar developers must take into consideration many environmental, social, and economic factors when evaluating a potential site. This report describes a proof-of-concept, Web-based Geographical Information Systems (GIS) tool that evaluates multiple user-defined criteria in an optimization algorithm to inform discussions and decisions regarding the locations of utility-scale solar projects. Existing siting recommendations for large-scale solar projects from governmental and non-governmental organizations are not consistent with each other, are often not transparent in methods, and do not take into consideration the differing priorities of stakeholders. The siting assistance GIS tool we have developed improves upon the existing siting guidelines by being user-driven, transparent, interactive, capable of incorporating multiple criteria, and flexible. This work provides the foundation for a dynamic siting assistance tool that can greatly facilitate siting decisions among multiple stakeholders.

14 SOLAR ENERGY↗
DOE OSTI2015

Hydropower Baseline Cost Modeling

Recent resource assessments conducted by the United States Department of Energy have identified significant opportunities for expanding hydropower generation through the addition of power to non-powered dams and on undeveloped stream-reaches. Additional interest exists in the powering of existing water resource infrastructure such as conduits and canals, upgrading and expanding existing hydropower facilities, and the construction new pumped storage hydropower. Understanding the potential future role of these hydropower resources in the nation’s energy system requires an assessment of the environmental and techno-economic issues associated with expanding hydropower generation. To facilitate these assessments, this report seeks to fill the current gaps in publicly available hydropower cost-estimating tools that can support the national-scale evaluation of hydropower resources.

13 HYDRO ENERGY↗
DOE OSTI2016

Systems Biology for Organotypic Cell Cultures

Translating in vitro biological data into actionable information related to human health holds the potential to improve disease treatment and risk assessment of chemical exposures. While genomics has identified regulatory pathways at the cellular level, translation to the organism level requires a multiscale approach accounting for intra-cellular regulation, inter-cellular interaction, and tissue/organ-level effects. Tissue-level effects can now be probed in vitro thanks to recently developed systems of three-dimensional (3D), multicellular, “organotypic” cell cultures, which mimic functional responses of living tissue. However, there remains a knowledge gap regarding interactions across different biological scales, complicating accurate prediction of health outcomes from molecular/genomic data and tissue responses. Systems biology aims at mathematical modeling of complex, non-linear biological systems. We propose to apply a systems biology approach to achieve a computational representation of tissue-level physiological responses by integrating empirical data derived from organotypic culture systems with computational models of intracellular pathways to better predict human responses. Successful implementation of this integrated approach will provide a powerful tool for faster, more accurate and cost-effective screening of potential toxicants and therapeutics. On September 11, 2015, an interdisciplinary group of scientists, engineers, and clinicians gathered for a workshop in Research Triangle Park, North Carolina, to discuss this ambitious goal. Participants represented laboratory-based and computational modeling approaches to pharmacology and toxicology, as well as the pharmaceutical industry, government, non-profits, and academia. Discussions focused on identifying critical system perturbations to model, the computational tools required, and the experimental approaches best suited to generating key data. This consensus report summarizes the discussions held.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Methodology to Assess No Touch Audit Software Using Simulated Building Utility Data

This report describes a methodology developed for assessing the performance of no touch building audit tools and presents results for an available tool. Building audits are conducted in many commercial buildings to reduce building energy costs and improve building operation. Because the audits typically require significant input obtained by building engineers, they are usually only affordable for larger commercial building owners. In an effort to help small building and business owners gain the benefits of an audit at a lower cost, no touch building audit tools have been developed to remotely analyze a building's energy consumption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

The Distributed Wind Cost Taxonomy

To date, there has been no standard method or tool to analyze the installed and operational costs for distributed wind turbine systems. This report describes the development of a classification system, or taxonomy, for distributed wind turbine project costs. The taxonomy establishes a framework to help collect, sort, and compare distributed wind cost data that mirrors how the industry categorizes information. The taxonomy organizes costs so they can be aggregated from installers, developers, vendors, and other sources without losing cost details. Developing a peer-reviewed taxonomy is valuable to industry stakeholders because a common understanding the details of distributed wind turbine costs and balance of station costs is a first step to identifying potential high-value cost reduction opportunities. Addressing cost reduction potential can help increase distributed wind's competitiveness and propel the U.S. distributed wind industry forward. The taxonomy can also be used to perform cost comparisons between technologies and track trends for distributed wind industry costs in the future. As an initial application and piloting of the taxonomy, preliminary cost data were collected for projects of different sizes and from different regions across the contiguous United States. Following the methods described in this report, these data are placed into the established cost categories.

17 WIND ENERGY↗
DOE OSTI2018

Visualizing Macro-Dataflow Graph Final Report CRADA No. TSB-0725-93

The goal of this collaborative effort was to develop a data-flow graphics tool (DFG) to visualize the execution of macro-dataflow graphs. LSI incorporated DFG into their graphic user interface to support parallel code development_ and text handling for natural language applications. The CRADA applied LLNL' s expertise in high-performance parallel programming systems based on the dataflow paradigm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Evaluation of Engineered Barrier Systems (Mid-year Status Report)

This document is a summary of the R&D activities associated with the Engineered Barrier Systems Work Package. Multiple facets of Engineered Barrier Systems (EBS) research were examined in the course of FY19 activities. This report is focused on delivering an update on the status and progress of modelling tools and experimental methods, both of which are essential to understanding and predicting long-term repository performance as part of the safety case. Specifically, the work described herein aims to improve understanding of EBS component evolution and interactions. Ultimately, the EBS Work Package is working towards producing process models for distinct processes that can either be incorporated into performance assessment (PA), or provide critical information for implementing better constraints on barrier performance. The main objective of this work is that the models being developed and refined will either be implemented directly into the Geologic Disposal Safety Assessment (GDSA) platform, or can otherwise be indirectly linked to the performance assessment by providing improved bounding conditions. In either the case, the expectation is that validated modelling tools will be developed that provide critical input to the safety case.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Preliminary Analysis of Postclosure DPC Criticality Consequences

One of the objectives of the United States (U.S.) Department of Energy's (DOE) Office of Nuclear Energy's Spent Fuel and Waste Science and Technology Campaign is to better understand the technical basis, risks, and uncertainty associated with the safe and secure disposition of spent nuclear fuel (SNF) and high-level radioactive waste. Commercial nuclear power generation in the U.S. has resulted in thousands of metric tons of SNF, the disposal of which is the responsibility of the DOE (Nuclear Waste Policy Act 1982). Any repository licensed to dispose the SNF must meet requirements regarding the longterm performance of that repository. For an evaluation of the long-term performance of the repository, one of the events that may need to be considered is the SNF achieving a critical configuration. Of particular interest is the potential behavior of SNF in dual-purpose canisters (DPCs), which are currently being used to store and transport SNF but were not designed for permanent geologic disposal. A two-phase study has been initiated to begin examining the potential consequences, with respect to longterm repository performance, of criticality events that might occur during the postclosure period in a hypothetical repository containing DPCs. Phase I, a scoping phase, consisted of developing an approach intended to be a starting point for the development of the modeling tools and techniques that may eventually be required either to exclude criticality from or to include criticality in a performance assessment (PA) as appropriate; Phase I is documented in Price et al. (2019). The Phase I approach guided the analyses and simulations done in Phase II to further the development of these modeling tools and techniques as well as the overall knowledge base. The purpose of this report is to document the results of the analyses conducted during Phase II. The remainder of Section 1 presents the background, objective, and scope of this report, as well as the relevant key assumptions used in the Phase II analyses and simulations. Subsequent sections discuss the analyses that were conducted (Section 2), the results of those analyses (Section 3), and the summary and conclusions (Section 4). This report fulfills the Spent Fuel and Waste Science and Technology Campaign deliverable M2SF-20SN010305061.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

First-principles Modeling and Design of Solid-State Interfaces for the Protection and Use of Lithium Metal Anodes

Li-ion batteries are one of the most advanced energy storage technologies in use today. Li-ion batteries are used in a multitude of applications ranging from consumer electronics, medical devices, sensors and grid storage. However, improving the capacity and energy density delivered by current Li-ion technology requires advanced materials research into novel chemical systems. In this project we have focused particularly in the use of solid-state electrolytes with lithium metal electrodes. Research into all solid-state batteries (ASSB) with Li metal electrodes has significantly expanded in recent years, however most studies reported experimental findings, which left substantial room for theoretical and modeling work as a tool to understand and determine design principles allowing reliable and safe use of ASSBs with Li metal. Among the remaining obstacles preventing reliable use of ASSBs with a Li metal electrode, the stability of the interface between the solid electrolyte and Li metal, and the propagation/dendrite formation of Li metal and resulting mechanical degradation of the electrolyte are key phenomenon that are yet to be fully understood. In the current project we have addressed these two coupled phenomena using first principles calculations and mesoscale continuum modeling. We have obtained chemical and electrochemical stability windows for several solid electrolyte materials. Additionally, from mathematical and numerical modeling of Li protrusion and dendrite initiation during plating and stripping we have determined design criteria in terms of chemical, electrochemical, and mechanical properties and operating conditions for which stable deposition can occur. We also considered the effects of mixed electronic-ionic conduction in solid electrolytes, which has more recently been suggested as another important mechanism involved in ASSB failure. Throughout our work we have successfully addressed important questions necessary for the use of ASSB’s. We have determined guiding principles for materials properties and operating conditions necessary to operate ASSB’s. And have proposed novel solid electrolyte materials with predicted chemical stability an ionic conductivity. Although this represents significant progress in our understanding, open questions remain in order to fully develop reliable and safely operate ASSBs with Li metal. Future work, building on this project will require further experimental, theoretical and simulation efforts to address remaining questions.

25 ENERGY STORAGE↗
DOE OSTI2020

The Ristra Project: FY20/21 Milestone Report

The ASC Advanced Technology Development and Mitigation (ATDM) sub-program was established in 2014 to develop new simulation tools operating on exascale-class computers to serve NNSA (see Appendix B). Over the course of ATDM, LANL management have set a strategy for exascale-class application codes that follows two supportive and mutually risk-mitigating paths: evolution for established production integrated design codes (IDCs) – with a strong pedigree within the user community – based upon existing programming paradigms(MPI+X); and a new start ATDM project, Ristra, a high-risk/high-reward push for a next-generation multi-physics, multi-scale simulation toolkit based on emerging advanced programming systems(with an initial focus on data-flow task-based models exemplified by Legion). The role of Ristra as the high-risk/high-reward path for LANL’s codes was fully consistent with the goals of ATDM as described in Appendix B, in particular its emphasis on evolving ASC capabilities through novel computing programming models and computing technologies.

97 MATHEMATICS AND COMPUTING↗