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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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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Electronic structure simulations in the cloud computing environment

The transformative impact of modern computational paradigms and technologies, such as high-performance computing, quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages, such as NWChem, NWChemEx, SPEC, ExaChem, and FLOSIC codes on the Azure Quantum Element (AQE) Microsoft cloud services. We pay particular attention to the intricate workflows for performing composite chemistry simulations, associated data curation, and mechanisms for accuracy assessment, as defined by the enabling cloud Computational Chemistry as a Service (CCaaS). Our focus also extends to Arrows' automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities (LCFs).

computational chemistry, electronic structure, Clo↗

DOE OSTI2021

Electric-Drive Vehicle Power Electronics Thermal Management: Current Status, Challenges, and Future Directions

Effective thermal management of traction-drive power electronics is critical to the advancement of electric-drive vehicles and is necessary for increasing power density and improving reliability. Replacing traditional silicon devices with more efficient, higher temperature, higher voltage, and higher frequency wide-bandgap (WBG) devices will enable increased power density but will result in higher device heat fluxes. Compact packaging of high-temperature WBG devices near low-temperature-rated components creates thermal management challenges that need to be addressed for future power-dense systems. This paper summarizes the thermal performance of on-road automotive power electronics thermal management systems and provides thermal performance and pumping-power metrics for select vehicles. Thermal analyses reveal that the package/conduction resistance dominates the total thermal resistance (for existing automotive systems). We model advanced packaging concepts and compare the results with existing packaging designs to quantify their thermal performance enhancements. Double-side-cooled configurations that do not use thermal interface materials are package concepts predicted to provide a low junction-to-fluid thermal resistance (compared to current packages). Dielectric-fluid-cooled concepts enable a redesign of the package to reduce the package resistance, can be implemented in single- and two-phase cooling approaches, and allow for cooling of passive components (e.g., capacitors) and bus bars.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2017

Residential Indoor Temperature Study

In this study, we are adding to the body of knowledge around answering the question: What are good assumptions for HVAC set points in U.S. homes? We collected and analyzed indoor temperature data from US homes using funding from the U.S. Department of Energy's Building America (BA) program, due to the program's reliance on accurate energy simulation of homes. Simulations are used to set Building America goals, predict the impact of new building techniques and technologies, inform research objectives, evaluate home performance, optimize efficiency packages to meet savings goals, customize savings approaches to specific climate zones, and myriad other uses.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1983

A system study for the application of microcomputers to research flight test techniques

The onboard simulator is a three degree of freedom aircraft behavior simulator which provides parameters used by the interception procedure. These parameters can be used for verifying closed loop performance before flight. The air to air intercept mode is a software package integrated in the simulation process that generates a target motion and performs a tracking procedure that predicts the most likely next target position, for a defined time step. This procedure also updates relative position parameters and gives adequate fire commands. A microcomputer based on an aircraft spin warning system periodically samples the assymetric thrust and yaw rate of an airplane and then issues voice synthesized warnings and /or suggests to the ilot how to respond to the situation.

Smyth, R. K.↗

DOE OSTI2021

The polarization sensitivity of GRETINA

Compton polarimeters have played an important role in the study of nuclear structure physics, but have often been limited in their applications because of relatively low -ray detection efficiency. With the advent of -ray tracking detector arrays, which feature nearly solid angle coverage and the ability to identify the location of Compton-scattering events to within a few millimeters, this limitation can be overcome. Here we present a characterization of the performance of the Gamma Ray Energy Tracking In-beam Nuclear Array (GRETINA) as a Compton polarimeter using the 24 Mg(p,p') reaction at 2.45 MeV proton energy. We also discuss a new capability added to the simulation package UCGretina to simulate the emission of polarized photons, and compare it to the measured data. Lastly, we use these simulations to predict the performance of the Gamma Ray Energy Tracking Array (GRETA).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2017

Smart Sampling and HPC-based Probabilistic Look-ahead Contingency Analysis Implementation and its Evaluation with Real-world Data

This paper describes a probabilistic look-ahead contingency analysis application that incorporates smart sampling and high-performance computing (HPC) techniques. Smart sampling techniques are implemented to effectively represent the structure and statistical characteristics of uncertainty introduced by different sources in the power system. They can significantly reduce the data set size required for multiple look-ahead contingency analyses, and therefore reduce the time required to compute them. High-performance-computing (HPC) techniques are used to further reduce computational time. These two techniques enable a predictive capability that forecasts the impact of various uncertainties on potential transmission limit violations. The developed package has been tested with real world data from the Bonneville Power Administration. Case study results are presented to demonstrate the performance of the applications developed.

high performance computing↗

DOE OSTI2016

Physical optics simulations with PHASE for SwissFEL beamlines

PHASE is a software tool for physical optics simulation based on the stationary phase approximation method. The code is under continuous development since about 20 years and has been used for instance for fundamental studies and ray tracing of various beamlines at the Swiss Light Source. Along with the planning for SwissFEL a new hard X-ray free electron laser under construction, new features have been added to permit practical performance predictions including diffraction effects which emerge with the fully coherent source. We present the application of the package on the example of the ARAMIS 1 beamline at SwissFEL. The X-ray pulse calculated with GENESIS and given as an electrical field distribution has been propagated through the beamline to the sample position. We demonstrate the new features of PHASE like the treatment of measured figure errors, apertures and coatings of the mirrors and the application of Fourier optics propagators for free space propagation.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Estimating soil thermal inertia profiles from the passive equilibration of a temperature probe: Supporting data and code

This dataset contains measurements of soil thermal properties and organic layer thickness at three field sites on the Seward Peninsula near Nome, Alaska, USA. Code is also provided for estimation of soil thermal properties from temperature data, including a forward heat transfer mode, a library of simulated temperature data, and an inversion scheme to retrieve thermal properties from temperature measurements (Lamb et al., 2025). This dataset and code is published in support of the manuscript “Estimating Soil Thermal Inertia Profiles from the Passive Equilibration of a Temperature Probe” by Lamb et al., 2025, in which an experimental thermal measurements technique is developed. The dataset contains measurements of soil thermal properties and organic layer thickness obtained with an industry standard thermal properties analyzer and direct observations, as well as data generated using the experimental technique to estimate thermal properties and soil structure from temperature observations. All data is reported in .csv format, and all code is written in Python 3.7 using standard packages. This research was performed as a part of the NGEE Arctic project, which aims to advance model predictions of arctic carbon cycle responses to a changing climate over the 21st Century.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2016

Scientific Ballooning Technologies Workshop STO-2 Thermal Design and Analysis

The heritage thermal model for the full STO-2 (Stratospheric Terahertz Observatory II), vehicle has been updated to model the CSBF (Columbia Scientific Balloon Facility) SIP-14 (Scientific Instrument Package) in detail. Analysis of this model has been performed for the Antarctica FY2017 launch season. Model temperature predictions are compared to previous results from STO-2 review documents.

Long Duration Balloon↗

DOE OSTI2022

Development of QSAR models to predict blood-brain barrier permeability

Assessing drug permeability across the blood-brain barrier (BBB) is important when evaluating the abuse potential of new pharmaceuticals as well as developing novel therapeutics that target central nervous system disorders. One of the gold-standard in vivo methods for determining BBB permeability is rodent log BB; however, like most in vivo methods, it is time-consuming and expensive. In the present study, two statistical-based quantitative structure-activity relationship (QSAR) models were developed to predict BBB permeability of drugs based on their chemical structure. The in vivo BBB permeability data were harvested for 921 compounds from publicly available literature, non-proprietary drug approval packages, and University of Washington’s Drug Interaction Database. The cross-validation performance statistics for the BBB models ranged from 82 to 85% in sensitivity and 80–83% in negative predictivity. Additionally, the performance of newly developed models was assessed using an external validation set comprised of 83 chemicals. Overall, performance of individual models ranged from 70 to 75% in sensitivity, 70–72% in negative predictivity, and 78–86% in coverage. The predictive performance was further improved to 93% in coverage by combining predictions across the two software programs. These new models can be rapidly deployed to predict blood brain barrier permeability of pharmaceutical candidates and reduce the use of experimental animals.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

Thermal Degradation Investigation of Polyurethane Elastomers using Thermal Gravimetric Analysis - Gas Chromatography/Mass Spectrometry

The thermal degradation of two polyurethane elastomers was investigated via thermal gravimetric analysis coupled with gas chromatography/ma ss spectrometry. Decomposition occur s in a multi - step fashion with similar onset temperatures for both materials. Apparent activation energy plots were calculated inside Model - Free Kinetics software and utilized to construct conversion and isothermal conversion tables . These tables predicted material degradation as a function of temperature and time. Isothermal experiments were performed and found to be in good agreement with the predictions made from the Model - Free Kinetic s software package. Volatile products evolved during the multistep decomposition were captured at various times and analyzed using the coupled gas chromatography/mass spectrometry system . This analysis demonstrated strong correlation between the degradation products and known decomposition mechanisms for polyurethanes.

36 MATERIALS SCIENCE↗

NASA NTRS1973

Implementation and extension of the impulse transfer function method for future application to the space shuttle project. Volume 2: Program description and user's guide

The data processing procedures and the computer programs were developed to predict structural responses using the Impulse Transfer Function (ITF) method. There are three major steps in the process: (1) analog-to-digital (A-D) conversion of the test data to produce Phase I digital tapes (2) processing of the Phase I digital tapes to extract ITF's and storing them in a permanent data bank, and (3) predicting structural responses to a set of applied loads. The analog to digital conversion is performed by a standard package which will be described later in terms of the contents of the resulting Phase I digital tape. Two separate computer programs have been developed to perform the digital processing.

Patterson, G.↗

NASA NTRS1996

A Parametric Study of a Plug Nozzle, Using the Liquid Propellant Program (LPP) Code

The Liquid Propellant Program (LPP) computer code is a super-set of the industry standard Two Dimensional Kinetics (TDK) computer code. The TDK code uses a two dimensional method of characteristics solution with fully coupled finite rate kinetics for axially symmetric nozzles. The chemical reactions are modeled with a generalized reaction package that include three dimensional body efficiencies and four reaction rate forms. The code performs optional solutions for frozen or equilibrium flow. TDK evaluates discrete shocks, both attached or induced. The Transonic module models variable mixture ratio profiles from the combustion chamber injector. The Mass Addition Boundary Layer module (MABL) calculates the boundary parameters with the same chemistry options, and includes transpiration or tangential slot injection of gas at the wall. The LPP upgrades include: planar nozzle, scarfed nozzles, plug nozzles, and scramjet nozzle configurations. The code evaluates both upper and lower wall flow simulation, and includes the interaction with the external flow. The MABL module evaluates equilibrium radiation heat transfer for both upper and lower walls. In addition, LPP code models combustion effects due to injector inefficiencies with the Spray Combustion Analysis Program (SCAP) module. The LPP package provides extensive post plotting capabilities for flow visualization. The LPP is sufficiently fast and robust to provide performance predictions for extensive parametric studies and sufficiently accurate to provide flow field and performance solutions for detailed studies.

Dunn, Stuart S.↗

DOE OSTI2020

An Energy Calculator for Simple Commercial Buildings

According to the EIA, simple commercial buildings account for 97% of total commercial building stock. However, most simple commercial buildings for example small- to mid-sized offices, retail, schools and warehouses do not benefit from the data-driven decision-making capabilities of whole-building energy modeling. The high cost of custom modeling limits the use of energy modeling of simple buildings for new construction or retrofit measures. Lack of tools providing helpful information on interactive savings estimates creates difficulties in meeting aggressive decarbonization and energy efficiency goals for simple building designers and utility program managers. This paper reviews a beta phase Simple Building Calculator with the ability to generate relatively accurate and interactive modeling results based on a limited but robust set of inputs. It can evaluate whole-building or single measure savings in new or existing buildings, compare measure package choices, or provide simplified performance modeling for energy codes and utility incentives. The tool combines physical (annual whole building prototype simulation) and statistical modeling techniques to predict annual energy performance. It supports a variety of building characteristics for envelope, HVAC, and lighting with parameters ranging from vintage to max tech configurations, as well as support for single-zone and simple multi-zone HVAC systems. The Simple Building Calculator was designed to provide immediate feedback for otherwise computationally intensive tasks like measure comparison, development of multiple measure package combinations, or verification that measures meet efficiency targets—all with the goal of providing a tool for quick annual energy simulation of simple commercial buildings.

Hart, Reid↗

DOE OSTI2018

Evaluation of Engineered Barrier Systems in the Disposition of Spent Nuclear Fuel

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 FY18 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. Utlimately, 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 Generic Disposal System Analysis platform (GDSA), 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. This report covers a range of topics — modelling topics include: thermal-hydrologic-mechanical-chemical coupling (THMC) in buffer materials, comparisons of modelling approaches to optimize computational efficiency, thermal analysis for EBS/repository design, benchmarking of thermal analysis tools, and a preliminary study of buffer re-saturation processes. Experimental work reported, includes: chemical evolution and sorption behavior of clay-based buffer materials and high-pressure, high temperature studies of EBS material interactions. The work leverages international collaborations to ensure that the DOE program is active and abreast of the latest advances in nuclear waste disposal. This includes participation in the HotBENT Field Test, aimed at understanding near-field effects on EBS materials at temperatures above 100 °C, and the analysis of data and characterization of samples from the FEBEX Field Test. Both the FEBEX and HotBENT Field Tests utilize/utilized the Grimsel Test Site in Switzerland, which is situated in a granite host rock. These tests offer the opportunity to understand near field evolution of bentonite buffer at in situ conditions for either a relatively long timescale (18 years for FEBEX) or temperature above 100 °C (HotBENT). Overall, this report provides in depth descriptions of tools and capabilities to investigate nearfield performance of EBS materials (esp. bentonite buffer), as well as tools for drift-scale thermal and thermal-hydrologic analysis critical to EBS and repository design. For a more detailed description of work contained herein, please see Section 10 ("Conclusions") of this document.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2019

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

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Machine Learning Automation Pipeline

Machine Learning Automation Pipeline (MLAP) is a package to perform machine learning (ML) analysis in a step by step manner, starting with data extraction until analysis and prediction. The scripts provide the users option to chose an action such as "Extract", "Prep", and "Train" and numerous cases can be launched with just a single command. The inputs for each case are provided using a JSON file. The simulation results of several cases can be assessed using an automated process and analyzed for various metrics pertinent to ML analysis.

Jha, Pankaj↗

NASA NTRS2003

A Predictive Safety Management System Software Package Based on the Continuous Hazard Tracking and Failure Prediction Methodology

The goal of this research was to integrate a previously validated and reliable safety model, called Continuous Hazard Tracking and Failure Prediction Methodology (CHTFPM), into a software application. This led to the development of a safety management information system (PSMIS). This means that the theory or principles of the CHTFPM were incorporated in a software package; hence, the PSMIS is referred to as CHTFPM management information system (CHTFPM MIS). The purpose of the PSMIS is to reduce the time and manpower required to perform predictive studies as well as to facilitate the handling of enormous quantities of information in this type of studies. The CHTFPM theory encompasses the philosophy of looking at the concept of safety engineering from a new perspective: from a proactive, than a reactive, viewpoint. That is, corrective measures are taken before a problem instead of after it happened. That is why the CHTFPM is a predictive safety because it foresees or anticipates accidents, system failures and unacceptable risks; therefore, corrective action can be taken in order to prevent all these unwanted issues. Consequently, safety and reliability of systems or processes can be further improved by taking proactive and timely corrective actions.

Quintana, Rolando↗