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DOE OSTI2014

Improving Energy Efficiency by Developing Components for Distributed Cooling and Heating Based on Thermal Comfort Modeling (General Motors LLC Final Project Report)

On November 3, 2009, General Motors (GM) accepted U.S. Department of Energy (DOE) Cooperative Agreement award number DE-EE0000014 from the National Energy Technology Laboratory (NETL). GM was selected to execute a three-year cost shared research and development project on Solid State Energy Conversion for Vehicular Heating, Ventilation & Air Conditioning (HVAC) and for Waste Heat Recovery. The primary objective of this project was to develop a distributed automotive HVAC system that provides thermal comfort equivalent to current state-of-the-art centralized systems while using significantly less energy. To satisfy this objective, the team identified the following goals: • Reduce by at least 30% of the “billions of gallons” the fuel used in cooling mode to maintain occupant comfort through the localized use of thermoelectric (TE) technology while maintaining occupant comfort and safety. • Develop TE HVAC components with a coefficient of performance (COP) greater than 1.3 for cooling and greater than 2.3 for heating, then integrate and test these components as part of a reliable distributed HVAC system in a conventional vehicle (an eAssist Buick Lacrosse) and an extended range electric vehicle (a Chevrolet Volt). • Update the UCB Thermal Comfort model to predict the response of vehicle occupants to localized heating and cooling based on human subject testing, and develop associated computer-aided engineering (CAE) tools to support the integration of distributed HVAC components into future vehicle designs. A secondary objective of the project was to improve the efficiency of thermoelectric generators for converting engine waste heat into electricity.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

BAMBAM (The Behavior and Advanced Mobility Big Access Model) [SWR-25-123]

Access modeling toolkit for Rust built on the RouteE Compass energy-aware route planner. The Behavior and Advanced Mobility Big Access Model (BAMBAM) is a mobility research platform for scalable access modeling. The process begins with a grid defined at some spatial granularity (e.g., census block or 1 km grid) and a variety of travel configurations. For each grid cell and configuration, the platform executes constrained searches, uses the results to index points of interest (POI), and aggregates the findings to the grid level. It provides researchers access through R or Python running on HPC. The platform automates the import and merging of datasets from a variety of sources including data.gov (with automatic merging of Tiger/Lines geometries), OpenStreetMaps, OvertureMaps, and GTFS. It is built upon RouteE Compass, a scalable, energy-aware route planner written in Rust, extended to model multiple travel modes.

Fitzgerald, Robert [National Renewable Energy Labo↗

DOE OSTI2023

MatLib-1.2: Nuclear Material Properties Library

The U.S. Nuclear Regulatory Commission (NRC) uses the computer code Fuel Analysis under Steady-state and Transients (FAST) to model steady-state and transient fuel behavior to support regulatory decisions. FAST relies on a material properties library (MatLib) that contains the thermal and mechanical properties of the nuclear materials and coolants of interest to support the US commercial nuclear industry. MatLib contains properties for a variety of nuclear fuels, cladding and other structural materials, gases, and coolants. In this document, material property correlations for the materials contained within MatLib are presented and discussed. When available, comparisons are made between the material property correlations and available data. Additionally, uncertainties are quantified on the material proper- ties, which is then used by the NRC to support uncertainty quantification for best-estimate plus uncertainty safety evaluation reviews. This document describes MatLib-1.2, which was updated from MatLib-1.1 to include cleanup of the code for streamlined calls to MatLib from the main FAST source code, and to enable easier readability of the code by developers that maintain and enhance the FAST code. The results of MatLib did not change between MatLib-1.1 and MatLib-1.2; however, the source code changes warranted incrementing the minor numbering of the software version number. The changes may result in faster execution times of FAST-1.2 as compared to FAST-1.1. This document is one of a series of documents on FAST; the other documents detail the models used by FAST as well as its integral assessment to experiments and commercial data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Planning of distributed data production for High Energy and Nuclear Physics

Modern experiments in High Energy and Nuclear Physics heavily rely on distributed computations using multiple computational facilities across the world. One of the essential types of the computations is a distributed data production where petabytes of raw files from a single source has to be processed once (per production campaign) using thousands of CPUs at distant locations and the output has to be transferred back to that source. The data distribution over a large system does not necessary match the distribution of storage, network and CPU capacity. Therefore, bottlenecks may appear and lead to increased latency and degraded performance. In this paper we propose a new scheduling approach for distributed data production which is based on the network flow maximization model. In our approach a central planner defines how much input and output data should be transferred over each network link in order to maximize the computational throughput. Such plans are created periodically for a fixed planning time interval using up-to-date information on network, storage and CPU resources. The centrally created plans are executed in a distributed manner by dedicated services running at participating sites. In conclusion, our simulations based on the log records from the data production framework of the experiment STAR (Solenoid Tracker at RHIC) have shown that the proposed model systematically provides a better performance compared to the simulated traditional techniques.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments

An open-source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theories. With an object-oriented program structure written in a Python/C++ layered fashion, VeloxChem enables time-efficient prototyping of novel scientific approaches without sacrificing computational efficiency, so that molecular systems involving up to and beyond 500 second-row atoms (or some 10,000 contracted and in part diffuse Gaussian basis functions) can be routinely addressed. In addition, VeloxChem is equipped with a polarizable embedding scheme for the treatment of the classical electrostatic interactions with an environment that in turn is modeled by atomic site charges and polarizabilities. The underlying hybrid message passing interface (MPI)/open multiprocessing (OpenMP) parallelization scheme makes VeloxChem suitable for execution in high-performance computing cluster environments, showing even slightly beyond linear scaling for the Fock matrix construction with use of up to 16,384 central processing unit (CPU) cores. An efficient—with respect to convergence rate and overall computational cost—multifrequency/gradient complex linear response equation solver enables calculations not only of conventional spectra, such as visible/ultraviolet/X-ray electronic absorption and circular dichroism spectra, but also time-resolved linear response signals as due to ultra-short weak laser pulses.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Fault tolerance in an inner-outer solver: A GVR-enabled case study

Resilience is a major challenge for large-scale systems. It is particularly important for iterative linear solvers, since they take much of the time of many scientific applications. We show that single bit flip errors in the Flexible GMRES iterative linear solver can lead to high computational overhead or even failure to converge to the right answer. Informed by these results, we design and evaluate several strategies for fault tolerance in both inner and outer solvers appropriate across a range of error rates. We implement them, extending Trilinos’ solver library with the Global View Resilience (GVR) programming model, which provides multi-stream snapshots, multi-version data structures with portable and rich error checking/recovery. Lastly, experimental results validate correct execution with low performance overhead under varied error conditions.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Global and regional perspectives on optimizing thermo-responsive dynamic windows for energy-efficient buildings

Architectural thermo-responsive dynamic windows offer an autonomous solution for solar heat regulation, thereby reducing building energy consumption. Previous work has emphasized the significance of thermo-responsive windows in hot climates due to their role in solar heat control and subsequent energy conservation; conversely, our study provides a different perspective. Through a global-scale analysis, we explore over 100 material samples and execute more than 2.8 million simulations across over two thousand global locations. World heatmap results, derived from well-trained artificial neural network models, reveal that thermo-responsive windows are especially useful in climates where buildings demand both heating and cooling energy, whereas thermo-responsive windows with optimal transition temperatures show no dynamic features in most of low-latitude tropical regions. Additionally, this study provides a practical guideline and an open-source mapping tool to optimize the intrinsic properties of thermo-responsive materials and evaluate their energy performance for sustainable buildings at various geographical scales.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Experimental error mitigation using linear rescaling for variational quantum eigensolving with up to 20 qubits

Quantum computers have the potential to help solve a range of physics and chemistry problems, but noise in quantum hardware currently limits our ability to obtain accurate results from the execution of quantum-simulation algorithms. Various methods have been proposed to mitigate the impact of noise on variational algorithms, including several that model the noise as damping expectation values of observables. In this work, we benchmark various methods, including a new method proposed here. Here, we compare their performance in estimating the ground-state energies of several instances of the 1D mixed-field Ising model using the variational-quantum-eigensolver algorithm with up to 20 qubits on two of IBM's quantum computers. We find that several error-mitigation techniques allow us to recover energies to within 10% of the true values for circuits containing up to about 25 ansatz layers, where each layer consists of CNOT gates between all neighboring qubits and Y-rotations on all qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

2015 Los Alamos Space Weather Summer School Research Reports

The fifth Los Alamos Space Weather Summer School was held June 1st - July 24th, 2015, at Los Alamos National Laboratory (LANL). With renewed support from the Institute of Geophysics, Planetary Physics, and Signatures (IGPPS) and additional support from the National Aeronautics and Space Administration (NASA) and the Department of Energy (DOE) Office of Science, we hosted a new class of five students from various U.S. and foreign research institutions. The summer school curriculum includes a series of structured lectures as well as mentored research and practicum opportunities. Lecture topics including general and specialized topics in the field of space weather were given by a number of researchers affiliated with LANL. Students were given the opportunity to engage in research projects through a mentored practicum experience. Each student works with one or more LANL-affiliated mentors to execute a collaborative research project, typically linked with a larger ongoing research effort at LANL and/or the student’s PhD thesis research. This model provides a valuable learning experience for the student while developing the opportunity for future collaboration. This report includes a summary of the research efforts fostered and facilitated by the Space Weather Summer School. These reports should be viewed as work-in-progress as the short session typically only offers sufficient time for preliminary results. At the close of the summer school session, students present a summary of their research efforts. Titles of the papers included in this report are as follows: Full particle-in-cell (PIC) simulation of whistler wave generation, Hybrid simulations of the right-hand ion cyclotron anisotropy instability in a sub-Alfvénic plasma flow, A statistical ensemble for solar wind measurements, Observations and models of substorm injection dispersion patterns, Heavy ion effects on Kelvin-Helmholtz instability: hybrid study, Simulating plasmaspheric electron densities with a two-component electric field model, Ion and electron heating by whistler turbulence: parametric studies via particle-in-cell simulation, and The statistics of relativistic electron pitch angle distribution in the Earth’s radiation belt based on the Van Allen Probes measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Optimizing the Performance of Sparse-Matrix Vector Products on Next-Generation Processors

Matrix-vector products are ubiquitous in high-performance scientific applications and have a growing set of occurrences in advanced data analysis activities. Achieving high performance for these kernels is therefore paramount, in part, because these operations can consume vast amounts of application execution time. In this report we document the development of several sparse-matrix vector product kernel implementations using a variety of programming models and approaches. Each kernel is run on a broad set of matrices selected to demonstrate the wide variety of matrix structure and sparsity that is possible with a single, generic kernel. For benchmarking and performance analysis, we utilize leading computing architectures for the NNSA/ASC program including Intel's Knights Landing processor and IBM's POWER8.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

An overview of the first International Satellite Land Surface Climatology Project (ISLSCP) Field Experiment (FIFE)

This paper reviews the history and scientific background leading up to FIFE, the experiment design, the scientific teams and equipment involved, and the actual execution of the experiment. The experiment was tasked with exploring techniques for utilizing satellite data to quantify important biophysical states and rates for model input. During the intensive field campaigns the fluxes of moisture, heat, carbon dioxide and radiation were measured with airborne and surface equipment in coordination with measurements of atmospheric and surface parameters and satellite overpasses.

Sellers, P. J.↗

NASA NTRS1997

[Activities of the Department of Electrical Engineering, Howard University]

Theoretical derivations, computer analysis and test data are provided to demonstrate that the cavity model is a feasible one to analyze thin-substrate, rectangular-patch microstrip antennas. Seven separate antennas were tested. Most of the antennas were designed to resonate at L-band frequencies (1-2 GHz). One antenna was designed to resonate at an S-band (2-4 GHz) frequency of 2.025 GHz. All dielectric substrates were made of Duroid, and were of varying thicknesses and relative dielectric constant values. Theoretical derivations to calculate radiated free space electromagnetic fields and antenna input impedance were performed. MATHEMATICA 2.2 software was used to generate Smith Chart input impedance plots, normalized relative power radiation plots and to perform other numerical manipulations. Network Analyzer tests were used to verify the data from the computer programming (such as input impedance and VSWR). Finally, tests were performed in an anechoic chamber to measure receive-mode polar power patterns in the E and H planes. Agreement between computer analysis and test data is presented. The antenna with the thickest substrate (e(sub r) = 2.33,62 mils thick) showed the worst match to theoretical impedance data. This is anticipated due to the fact that the cavity model generally loses accuracy when the dielectric substrate thickness exceeds 5% of the antenna's free space wavelength. A method of reducing computer execution time for impedance calculations is also presented.

Yalamanchili, Raj C.↗

NASA NTRS2000

Multi-Agent Diagnosis and Control of an Air Revitalization System for Life Support in Space

An architecture of interoperating agents has been developed to provide control and fault management for advanced life support systems in space. In this adjustable autonomy architecture, software agents coordinate with human agents and provide support in novel fault management situations. This architecture combines the Livingstone model-based mode identification and reconfiguration (MIR) system with the 3T architecture for autonomous flexible command and control. The MIR software agent performs model-based state identification and diagnosis. MIR identifies novel recovery configurations and the set of commands required for the recovery. The AZT procedural executive and the human operator use the diagnoses and recovery recommendations, and provide command sequencing. User interface extensions have been developed to support human monitoring of both AZT and MIR data and activities. This architecture has been demonstrated performing control and fault management for an oxygen production system for air revitalization in space. The software operates in a dynamic simulation testbed.

Malin, Jane T.↗

NASA NTRS2004

Simulation Based Acquisition for NASA's Office of Exploration Systems

In January 2004, President George W. Bush unveiled his vision for NASA to advance U.S. scientific, security, and economic interests through a robust space exploration program. This vision includes the goal to extend human presence across the solar system, starting with a human return to the Moon no later than 2020, in preparation for human exploration of Mars and other destinations. In response to this vision, NASA has created the Office of Exploration Systems (OExS) to develop the innovative technologies, knowledge, and infrastructures to explore and support decisions about human exploration destinations, including the development of a new Crew Exploration Vehicle (CEV). Within the OExS organization, NASA is implementing Simulation Based Acquisition (SBA), a robust Modeling & Simulation (M&S) environment integrated across all acquisition phases and programs/teams, to make the realization of the President s vision more certain. Executed properly, SBA will foster better informed, timelier, and more defensible decisions throughout the acquisition life cycle. By doing so, SBA will improve the quality of NASA systems and speed their development, at less cost and risk than would otherwise be the case. SBA is a comprehensive, Enterprise-wide endeavor that necessitates an evolved culture, a revised spiral acquisition process, and an infrastructure of advanced Information Technology (IT) capabilities. SBA encompasses all project phases (from requirements analysis and concept formulation through design, manufacture, training, and operations), professional disciplines, and activities that can benefit from employing SBA capabilities. SBA capabilities include: developing and assessing system concepts and designs; planning manufacturing, assembly, transport, and launch; training crews, maintainers, launch personnel, and controllers; planning and monitoring missions; responding to emergencies by evaluating effects and exploring solutions; and communicating across the OExS enterprise, within the Government, and with the general public. The SBA process features empowered collaborative teams (including industry partners) to integrate requirements, acquisition, training, operations, and sustainment. The SBA process also utilizes an increased reliance on and investment in M&S to reduce design risk. SBA originated as a joint Industry and Department of Defense (DoD) initiative to define and integrate an acquisition process that employs robust, collaborative use of M&S technology across acquisition phases and programs. The SBA process was successfully implemented in the Air Force s Joint Strike Fighter (JSF) Program.

Hale, Joe↗

NASA NTRS2008

Estimating Software-Development Costs With Greater Accuracy

COCOMOST is a computer program for use in estimating software development costs. The goal in the development of COCOMOST was to increase estimation accuracy in three ways: (1) develop a set of sensitivity software tools that return not only estimates of costs but also the estimation error; (2) using the sensitivity software tools, precisely define the quantities of data needed to adequately tune cost estimation models; and (3) build a repository of software-cost-estimation information that NASA managers can retrieve to improve the estimates of costs of developing software for their project. COCOMOST implements a methodology, called '2cee', in which a unique combination of well-known pre-existing data-mining and software-development- effort-estimation techniques are used to increase the accuracy of estimates. COCOMOST utilizes multiple models to analyze historical data pertaining to software-development projects and performs an exhaustive data-mining search over the space of model parameters to improve the performances of effort-estimation models. Thus, it is possible to both calibrate and generate estimates at the same time. COCOMOST is written in the C language for execution in the UNIX operating system.

Baker, Dan↗

NASA NTRS2006

Upper Stage Tank Thermodynamic Modeling Using SINDA/FLUINT

Modeling to predict the condition of cryogenic propellants in an upper stage of a launch vehicle is necessary for mission planning and successful execution. Traditionally, this effort was performed using custom, in-house proprietary codes, limiting accessibility and application. Phenomena responsible for influencing the thermodynamic state of the propellant have been characterized as distinct events whose sequence defines a mission. These events include thermal stratification, passive thermal control roll (rotation), slosh, and engine firing. This paper demonstrates the use of an off the shelf, commercially available, thermal/fluid-network code to predict the thermodynamic state of propellant during the coast phase between engine firings, i.e. the first three of the above identified events. Results of this effort will also be presented.

Schallhorn, Paul↗

NASA NTRS2016

Hindlimb Suspension (HLS) in Rodents for the Study of Intracranial Pressure, Molecular and Histologic Changes in the Eye, and CSF Production Regulation and Resorption: A Status Report of Two Studies

This status report corresponds to two studies tied to an animal experiment being executed at the University of California Davis (Charles Fuller's laboratory). The animal protocol uses the well-documented rat hindlimb suspension (HLS) model, to examine the relationship between cephalic fluid shifts and the regulation of intracranial (ICP) and intraocular (IOP) pressures as well as visual system structure and function. Long Evans rats are subjected to HLS durations of 7, 14, 28 and 90 days. Subgroups of the 90-day animals are studied for recovery periods of 7, 14, 28 or 90 days. All HLS subjects have age-matched cage controls. Various animal cohorts are planned for this study: young males, young females and old males. In addition to the live measures (ICP by telemetry, IOP and retinal parameters by optical coherence tomography) which are shared with the Fuller study, the specific outcomes for this study include: -Gene expression analysis of the retina -Histologic analysis - Analysis of the microvasculature of retina flat mounts by NASA's VESsel GENeration Analysis (VESGEN) Software. To date, the young male and female cohorts are being completed. Due to the need to keep technical variation to a minimum, the histologic and genomic analyses have been delayed until all samples from each cohort are available and can be processed in a single batch per cohort. The samples received so far correspond to young males sacrificed at 7,14, 28 and 90 days of HLS and at 90 days of recovery; and from young females sacrificed at 7, 14 and 28 of HLS. A complementary study titled: "A gene expression and histologic approach to the study of cerebrospinal fluid (CSF) production and outflow in hindlimb suspended rats" seeks to study the molecular components of CSF production and outflow modulation as a result of HLS, bringing a molecular and histologic approach to investigate genome wide expression changes in the arachnoid villi and choroid plexus of HLS rats compared to rats in normal posture.

Theriot, C. A.↗

NASA NTRS2018

Simulation Exploration Experience 2018 Overview

The Simulation Exploration Experience (SEE) joins students, industry, professional associations, and faculty together for an annual modeling and simulation (M&S) challenge. SEE champions collaborative collegiate-level modeling and simulation by providing a venue for students to work in highly dispersed inter-university teams to design, develop, test, and execute simulated missions associated with space exploration. Participating teams gain valuable knowledge, skills, and increased employability by working closely with industry professionals, NASA, and faculty advisors. This presentation gives and overview of the SEE and the upcoming 2018 SEE event.

SISO↗