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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Faster than Real-Time Dynamic Simulation for Large-Size Power System with Detailed Dynamic Models using High-Performance Computing Platform

This paper presents a faster-than-real-time dynamic simulation software package that is designed for large-size power system dynamic simulation. It was developed on the GridPACKTM high-performance computing (HPC) framework. The key features of the developed software package include (1) faster-than-real-time dynamic simulation for a WECC system (17,000 buses) with different types of detailed generator, controller, and relay dynamic models, (2) a decoupled parallel dynamic simulation algorithm with optimized computation architecture to better leverage HPC resources and technologies, (3) options for HPC-based linear and iterative solvers, (4) hidden HPC details, such as data communication and distribution, to enable development centered on mathematical models and algorithms rather than on computational details for power system researchers, and (5) easy integration of new dynamic models and related algorithms into the software package.

Huang, Renke↗
DOE OSTI2021

Evaluation of the Barracuda Software Package for Simulating Bubble Motion in Vibrating Liquid-Filled Containers

The commercial software package Barracuda, developed by CPFD Software for simulating particle-laden fluid flows, is evaluated as a means to simulate the motion of bubbles in vibrating liquid-filled containers. Demonstration simulations of bubbles rising due to buoyancy forces in a cylinder filled with silicone oil and angled at 0, 30, 45, and 60 degrees from the vertical were performed by CPFD Software. The results of these simulations are discussed, and the capabilities of Barracuda for simulating bubble motion are assessed. It was determined that at present Barracuda does not meet the needs of the desired application. Further developments that would enable its use for this application are highlighted.

42 ENGINEERING↗
DOE OSTI2018

The ATLAS Trigger Simulation with Legacy Software

Physics analyses at the LHC require accurate simulations of the detector response and the event selection processes, generally done with the most recent software releases. The trigger response simulation is crucial for determination of overall selection efficiencies and signal sensitivities and should be done with the same software release with which data were recorded. This requires potentially running with software dating many years back, the so-called legacy software, in which algorithms and configuration may differ from their current implementation. Therefore having a strategy for running legacy software in a modern environment becomes essential when data simulated for past years start to present a sizeable fraction of the total. The requirements and possibilities for such a simulation scheme within the ATLAS software framework were examined and a proof-of-concept simulation chain has been successfully implemented. One of the greatest challenges was the choice of a data format which promises long term compatibility with old and new software releases. Over the time periods envisaged, data format incompatibilities are also likely to emerge in databases and other external support services. Software availability may become an issue, when e.g. the support for the underlying operating system might stop. The encountered problems and developed solutions will be presented, and proposals for future development will be discussed. Some ideas reach beyond the retrospective trigger simulation scheme in ATLAS as they also touch more generally aspects of data preservation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

Comparison of dose calculation methods for brachytherapy of intraocular tumors

Purpose: To investigate dosimetric differences among several clinical treatment planning systems (TPS) and Monte Carlo (MC) codes for brachytherapy of intraocular tumors using {sup 125}I or {sup 103}Pd plaques, and to evaluate the impact on the prescription dose of the adoption of MC codes and certain versions of a TPS (Plaque Simulator with optional modules). Methods: Three clinical brachytherapy TPS capable of intraocular brachytherapy treatment planning and two MC codes were compared. The TPS investigated were Pinnacle v8.0dp1, BrachyVision v8.1, and Plaque Simulator v5.3.9, all of which use the AAPM TG-43 formalism in water. The Plaque Simulator software can also handle some correction factors from MC simulations. The MC codes used are MCNP5 v1.40 and BrachyDose/EGSnrc. Using these TPS and MC codes, three types of calculations were performed: homogeneous medium with point sources (for the TPS only, using the 1D TG-43 dose calculation formalism); homogeneous medium with line sources (TPS with 2D TG-43 dose calculation formalism and MC codes); and plaque heterogeneity-corrected line sources (Plaque Simulator with modified 2D TG-43 dose calculation formalism and MC codes). Comparisons were made of doses calculated at points-of-interest on the plaque central-axis and at off-axis points of clinical interest within a standardized model of the right eye. Results: For the homogeneous water medium case, agreement was within {approx}2% for the point- and line-source models when comparing between TPS and between TPS and MC codes, respectively. For the heterogeneous medium case, dose differences (as calculated using the MC codes and Plaque Simulator) differ by up to 37% on the central-axis in comparison to the homogeneous water calculations. A prescription dose of 85 Gy at 5 mm depth based on calculations in a homogeneous medium delivers 76 Gy and 67 Gy for specific {sup 125}I and {sup 103}Pd sources, respectively, when accounting for COMS-plaque heterogeneities. For off-axis points-of-interest, dose differences approached factors of 7 and 12 at some positions for {sup 125}I and {sup 103}Pd, respectively. There was good agreement ({approx}3%) among MC codes and Plaque Simulator results when appropriate parameters calculated using MC codes were input into Plaque Simulator. Plaque Simulator and MC users are perhaps at risk of overdosing patients up to 20% if heterogeneity corrections are used and the prescribed dose is not modified appropriately. Conclusions: Agreement within 2% was observed among conventional brachytherapy TPS and MC codes for intraocular brachytherapy dose calculations in a homogeneous water environment. In general, the magnitude of dose errors incurred by ignoring the effect of the plaque backing and Silastic insert (i.e., by using the TG-43 approach) increased with distance from the plaque's central-axis. Considering the presence of material heterogeneities in a typical eye plaque, the best method in this study for dose calculations is a verified MC simulation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software

We introduce iSPECTRON, an open source (under the Educational Community License version 2.0) program that parses data from common quantum chemistry software (NWChem, OpenMolcas, Gaussian, Cobramm, etc.), produces the input files for the simulation of linear and nonlinear spectroscopy of molecules with the Spectron code, and analyzes the spectra with a broad range of tools. Vibronic spectra are expressed in term of the electronic eigenstates, obtained through quantum chemistry computations, and vibrational/bath effects are incorporated in the framework of the displaced harmonic oscillator model, where all required quantities are computed at the Franck-Condon point. The code capabilities are illustrated by simulating linear absorption, transient absorption and two dimensional electronic spectra of the pyrene molecule. Two levels of electronic structure theory, TDDFT (with NWChem) and RASSCF/RASPT2 (with OpenMolcas), are compared where possible. Acknowledgements: F.S., A.N., D.R.N., N.G., S.M, M.G. acknowledge support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Award Nos. DE-SC0019484, KC-030103172684. The Spectron code was developed with support from the National Science Foundation (Grant CHE- 1953045). This research benefited from computational resources provided by EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE Contract No. DE-AC05-76RL1830.

Segatta, Francesco↗
DOE OSTI2025

hybridlane (fka CV-DV Quantum Circuit API)

This software package will abstract building a CV-DV quantum circuit for simulation and running on hardware. Existing simulation software each has their own API. This software intends to define a common API to be executed on several simulation and physical hardware backends.

Stavenger, Tim [Pacific Northwest National Laborat↗
DOE OSTI2024

Spinbox: tools for many-body quantum systems in a Monte Carlo context

Spinbox is a piece of software that facilitates quantum mechanical calculations relevant to Monte Carlo simulation of atomic nuclei. At the front lines of research on the nuclear many-body problem are a large number of supercomputer-scale simulation codes. These codes produce valuable results but can be hard to understand, especially for those without intimate knowledge of the relevant theoretical methods. Thus, tools that fill pedagogical roles are extremely valuable. Spinbox makes it easy for one to replicate and analyze the computational processes relevant to a Quantum Monte Carlo (QMC) simulation that may be difficult to understand/debug/analyze due to the scale of the corresponding simulation software. Spinbox is written in Python using other state-of-the-art Python modules for numerical calculations. While a number of Python libraries exist that are suited to general quantum many-body calculations, the motivation of Spinbox is quite particular. In Diffusion Monte Carlo methods (DMC, GFMC, AFDMC), the central calculation is the imaginary-time propagation of individual samples of the many-body wavefunction. Although quantum wavefunctions generally must be described by a probability distribution over a basis, DMC imbues particles (within one sample) with classical spatial coordinates. This method is unusual, so other Python packages are typically not set up to do this easily. Furthermore, the software has built-in options for nuclear systems assuming isospin symmetry, which can be set up with other libraries but is a nontrivial process to do so. Features: - numerical representation of samples of the many-body wavefunctions, including tensor-product states (used in AFDMC) - numerical representation of many-body operators, including tensor-product operators: general, spin, imaginary-time propagation, etc. - the correct associated arithmetic and algebra, implemented as class methods - classes for representing realistic nuclear two- and three-body Hamiltonians (e.g. Argonne V18, Illinois NNN) - large-scale parallel integration over random variables, crucial for the AFDMC method My goal is to make this package open source so that anyone may use it and contribute to it, particularly other researchers doing AFDMC calculations

Fox, Jordan↗
DOE OSTI2012

THERMO-HYDRO-MECHANICAL MODELING OF WORKING FLUID INJECTION AND THERMAL ENERGY EXTRACTION IN EGS FRACTURES AND ROCK MATRIX

Development of enhanced geothermal systems (EGS) will require creation of a reservoir of sufficient volume to enable commercial-scale heat transfer from the reservoir rocks to the working fluid. A key assumption associated with reservoir creation/stimulation is that sufficient rock volumes can be hydraulically fractured via both tensile and shear failure, and more importantly by reactivation of naturally existing fractures (by shearing), to create the reservoir. The advancement of EGS greatly depends on our understanding of the dynamics of the intimately coupled rock-fracture-fluid-heat system and our ability to reliably predict how reservoirs behave under stimulation and production. Reliable performance predictions of EGS reservoirs require accurate and robust modeling for strongly coupled thermal-hydrological-mechanical (THM) processes. Conventionally, these types of problems have been solved using operator-splitting methods, usually by coupling a subsurface flow and heat transport simulators with a solid mechanics simulator via input files. An alternative approach is to solve the system of nonlinear partial differential equations that govern multiphase fluid flow, heat transport, and rock mechanics simultaneously, using a fully coupled, fully implicit solution procedure, in which all solution variables (pressure, enthalpy, and rock displacement fields) are solved simultaneously. This paper describes numerical simulations used to investigate the poro- and thermal- elastic effects of working fluid injection and thermal energy extraction on the properties of the fractures and rock matrix of a hypothetical EGS reservoir, using a novel simulation software FALCON (Podgorney et al., 2011), a finite element based simulator solving fully coupled multiphase fluid flow, heat transport, rock deformation, and fracturing using a global implicit approach. Investigations are also conducted on how these poro- and thermal-elastic effects are related to fracture permeability evolution.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

MixPI: Mixed-time slicing path integral software for quantized molecular dynamics simulations

We introduce the MixPI software to implement path integral molecular dynamics (PIMD) simulations for the study of condensed phase systems where nuclear quantum effects (NQEs) are important. In contrast to existing PIMD simulation software, MixPI enables the implementation of mixed quantum–classical path integral simulations where only a subset of system degrees of freedom (dofs) are treated quantum mechanically in an extended phase space while the remaining dofs are described classically. We expect this software to be particularly useful for simulations of electron and proton transfer in condensed phase systems, as well as for the study of biological and material systems where only a handful of dofs contribute significantly to the observed NQEs. We demonstrate the use of MixPI in two different systems. The first is a simple water model where we implement a set of mixed quantum–classical simulations to compute average energy and radial distribution functions. We use these simulations to benchmark the effectiveness of MixPI and to demonstrate how it enables systematic investigation into the origin of observed NQEs. We then compute radial distribution functions for a system where MixPI is essential: a solvated metal (M 2+ ) cation described using an explicit quantized electron localized on an M 3+ ion in water.

chemical physics↗
DOE OSTI2011

ANSI/ASHRAE/IES Standard 90.1-2010 Final Determination Quantitative Analysis

The U.S. Department of Energy (DOE) conducted a final quantitative analysis to assess whether buildings constructed according to the requirements of the American National Standards Institute (ANSI)/American Society of Heating, Refrigerating and Air-Conditioning Engineers (ASHRAE)/Illuminating Engineering Society of North America (IESNA) Standard 90.1-2010 (ASHRAE Standard 90.1-2010, Standard 90.1-2010, or 2010 edition) would result in energy savings compared with buildings constructed to ANSI/ASHRAE/IESNA Standard 90.1-2007(ASHRAE Standard 90.1-2007, Standard 90.1-2007, or 2007 edition). The final analysis considered each of the 109 addenda to ASHRAE Standard 90.1-2007 that were included in ASHRAE Standard 90.1-2010. All 109 addenda processed by ASHRAE in the creation of Standard 90.1-2010 from Standard 90.1-2007 were reviewed by DOE, and their combined impact on a suite of 16 building prototype models in 15 ASHRAE climate zones was considered. Most addenda were deemed to have little quantifiable impact on building efficiency for the purpose of DOE's final determination. However, out of the 109 addenda, 34 were preliminarily determined to have a measureable and quantifiable impact. A suite of 240 computer energy simulations for building prototypes complying with ASHRAE 90.1-2007 was developed. These prototypes were then modified in accordance with these 34 addenda to create a second suite of corresponding building simulations reflecting the same buildings compliant with Standard 90.1-2010. The building simulations were conducted using the DOE EnergyPlus building simulation software. The resulting energy use from the complete suite of 480 simulation runs was then converted to energy use intensity (EUI, or energy use per unit floor area) metrics (Site EUI, Primary EUI, and energy cost intensity [ECI]) results for each simulation. For each edition of the standard, these EUIs were then aggregated to a national basis for each prototype using weighting factors based on construction floor area developed for each of the 15 U.S. climate zones using commercial construction data. When compared, the resulting weighted EUIs indicated that each of the 16 building prototypes used less energy under Standard 90.1-2010 than under Standard 90.1-2007 on a national basis when considering site energy, primary energy, or energy cost. The EUIs were also aggregated across building types to a national commercial building basis using the same weighting data. On a national basis, the final quantitative analysis estimated a floor-space-weighted national average reduction in new building energy consumption of 18.2 percent for source energy and 18.5 percent when considering site energy. An 18.2 percent savings in energy cost, based on national average commercial energy costs for electricity and natural gas, was also estimated.

03 NATURAL GAS↗
DOE OSTI2011

ANSI/ASHRAE/IES Standard 90.1-2010 Final Determination Quantitative Analysis

The U.S. Department of Energy (DOE) conducted a final quantitative analysis to assess whether buildings constructed according to the requirements of the American National Standards Institute (ANSI)/American Society of Heating, Refrigerating and Air-Conditioning Engineers (ASHRAE)/Illuminating Engineering Society (IES) Standard 90.1-2010 (ASHRAE Standard 90.1-2010, Standard 90.1-2010, or 2010 edition) would result in energy savings compared with buildings constructed to ANSI/ASHRAE/Illuminating Engineering Society of North America (IESNA) Standard 90.1- 2007(ASHRAE Standard 90.1-2007, Standard 90.1-2007, or 2007 edition). The final analysis considered each of the 109 addenda to ASHRAE Standard 90.1-2007 that were included in ASHRAE Standard 90.1- 2010. All 109 addenda processed by ASHRAE in the creation of Standard 90.1-2010 from Standard 90.1-2007 were reviewed by DOE, and their combined impact on a suite of 16 building prototype models in 15 ASHRAE climate zones was considered. Most addenda were deemed to have little quantifiable impact on building efficiency for the purpose of DOE’s final determination. However, out of the 109 addenda, 34 were preliminarily determined to have a measureable and quantifiable impact. A suite of 240 computer energy simulations for building prototypes complying with ASHRAE 90.1- 2007 was developed. These prototypes were then modified in accordance with these 34 addenda to create a second suite of corresponding building simulations reflecting the same buildings compliant with Standard 90.1-2010. The building simulations were conducted using the DOE EnergyPlus building simulation software. The resulting energy use from the complete suite of 480 simulation runs was then converted to energy use intensity (EUI, or energy use per unit floor area) metrics (Site EUI, Primary EUI, and energy cost intensity [ECI]) results for each simulation. For each edition of the standard, these EUIs were then aggregated to a national basis for each prototype using weighting factors based on construction floor area developed for each of the 15 U.S. climate zones using commercial construction data. When compared, the resulting weighted EUIs indicated that each of the 16 building prototypes used less energy under Standard 90.1-2010 than under Standard 90.1-2007 on a national basis when considering site energy, primary energy, or energy cost. The EUIs were also aggregated across building types to a national commercial building basis using the same weighting data. On a national basis, the final quantitative analysis estimated a floor-space-weighted national average reduction in new building energy consumption of 18.2 percent for source energy and 18.5 percent when considering site energy. An 18.2 percent savings in energy cost, based on national average commercial energy costs for electricity and natural gas, was also estimated.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Predicting Deformation of Parts from HP Printers due to Sintering with Modeling and Simulation (CRADA NFE-18-07363)

This work proposes to leverage Oak Ridge National Laboratory’s (ORNL) sintering simulation software developed at the Manufacturing Demonstration Facility to 1) investigate the deformation of sintered parts and 2) to develop fast surrogate-based optimization methods for HP Inc. This includes the development of ORNL’s software on HP systems, integration and testing with HP part geometries and material properties, the development of surrogate models based on the results of the simulation, and modifications to the software based on feedback from HP. The expected impacts of this work are a drastic reduction in print costs, an increase in printer throughput, and the identification of novel, possibly exotic materials for 3D printing. This work will also decrease the time to market for HP’s print technology by decreasing the amount of resources and type dedicated to physical testing.

42 ENGINEERING↗
DOE OSTI2023

FLORIS v3.5 Wake Modeling and Wind Farm Controls Software [SWR-17-43 and SWR-14-20]

FLORIS is a controls-focused wind farm simulation software incorporating steady-state engineering wake models into a performance-focused Python framework. It has been in active development at NREL since 2013 and the latest release is FLORIS v3.5.Online documentation is available at https://nrel.github.io/floris. The software is in active development and engagement with the development team is highly encouraged. If you are interested in using FLORIS to conduct studies of a wind farm or extending FLORIS to include your own wake model, please join the conversation in GitHub Discussions! https://www.nrel.gov/wind/floris.html

Fleming, Paul↗
DOE OSTI2015

Evaluation of the Demand Response Performance of Electric Water Heaters

The purpose of this project is to verify or refute many of the concerns raised by utilities regarding the ability of large tank HPWHs to perform DR by measuring the performance of HPWHs compared to ERWHs in providing DR services. perform DR by measuring the performance of HPWHs compared to ERWHs in providing DR services. This project was divided into three phases. Phase 1 consisted of week-long laboratory experiments designed to demonstrate technical feasibility of individual large-tank HPWHs in providing DR services compared to large-tank ERWHs. In Phase 2, the individual behaviors of the water heaters were then extrapolated to a population by first calibrating readily available water heater models developed in GridLAB-D simulation software to experimental results obtained in Phase 1. These models were used to simulate a population of water heaters and generate annual load profiles to assess the impacts on system-level power and residential load curves. Such population modeling allows for the inherent and permanent load reduction accomplished by the more efficient HPWHs to be considered, in addition to the temporal DR services the water heater can provide by switching ON or OFF as needed by utilities. The economic and emissions impacts of using large-tank water heaters in DR programs are then analyzed from the utility and consumer perspective, based on National Impacts Analysis in Phase 3. Phase 1 is discussed in this report. Details on Phases 2 and 3 can be found in the companion report (Cooke et al. 2014).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

The Next Generation System Analysis Model: Capabilities for Simulating a Waste Management System - 19131

The U.S. Department of Energy (DOE) Office of Nuclear Energy Office of Spent Fuel and Waste Disposition's Integrated Waste Management System (IWMS) program is applying integrated waste management system architecture analysis, system engineering, and decision analysis principles to inform potential future decisions regarding potential nuclear waste management system architectures. Architecture analyses of the IWMS are being conducted to support the future deployment of a comprehensive system for managing nuclear waste that considers all major aspects of the back end of the nuclear fuel cycle (i.e., transportation, storage, and disposal). The system architecture analyses consider alternative disposition pathways for commercial spent nuclear fuel (SNF) being stored dry in at-reactor Independent Spent Fuel Storage Installations (ISFSIs) or wet in spent-fuel pools. One method for evaluating these alternatives is simulating the movement of SNF throughout the system components. Successfully simulating a system on the scale of a national waste management system requires - accurate baseline information (e.g., historic fuel discharges from reactors and dry storage loadings at reactor sites), - modeling all logistic interactions between components of the proposed system, and - tracking and reporting all relevant details regarding the simulation's execution. The Next Generation System Analysis Model (NGSAM) is an agent-based simulation software tool designed for the express purpose of modeling the IWMS. It is based on the Performance Analysis Tool, a simulation platform that has been used to model logistics for the Department of Defense and the Federal Emergency Management Agency. Using existing, government-owned software allows NGSAM developers to modify the software at the level of source code and to develop flexible usability and modeling solutions for developing and running simulations of the IWMS. NGSAM imports data from the Oak Ridge National Laboratory (ORNL) Unified Database (e.g., historic assembly information, thermal profiles for assembly heat, at-reactor dry storage loadings) to ensure that the simulation initializes with a realistic representation of the state of commercial SNF in the United States. NGSAM is designed with the flexibility to model and track the behavior of virtually any IWMS architecture assumptions or design considerations. For example, NGSAM can model multiple interim storage facilities or repositories or none at all. Similarly, all assumptions regarding shipment schedules, operating schedules, and reactor operation assumptions can be modeled and adjusted in NGSAM with relative ease. The development of NGSAM was targeted to waste management system analysts as the primary users. With that in mind, analysts from ORNL, Sandia National Laboratories (SNL), and Argonne National Laboratory (ANL) were intimately involved in the development process. That involvement extended beyond merely defining requirements. System analysts have been involved with design decisions and software benchmarking and tests, and they have provided subject-matter expertise where necessary. The result is a high degree of interaction between professional software developers and system analysts, with a multitude of benefits to both groups. This paper explores some of the underlying methodology of the agile software development process used in the creation of NGSAM. It illustrates the capabilities of NGSAM. Some example use cases are discussed as well, with relevant results providing context for how NGSAM is used by system analysts to gain a greater understanding of alternative waste management system architectures. This is a technical paper that does not take into account the contractual limitations under the Standard Contract for Disposal of Spent Nuclear Fuel and/or High-Level Radioactive Waste (Standard Contract) (10 CFR Part 961). Under the provisions of the Standard Contract, DOE does not consider spent nuclear fuel in multi-assembly canisters to be an acceptable waste form, absent a mutually agreed-to contract amendment. To the extent discussions or recommendations in this paper conflict with the provisions of the Standard Contract, the Standard Contract provisions prevail. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Some issues in the simulation of two-phase flows: The relative velocity

In this paper we compare numerical approximations for solving the Riemann problem for a hyperbolic two-phase flow model in two-dimensional space. The model is based on mixture parameters of state where the relative velocity between the two-phase systems is taken into account. This relative velocity appears as a main discontinuous flow variable through the complete wave structure and cannot be recovered correctly by some numerical techniques when simulating the associated Riemann problem. Simulations are validated by comparing the results of the numerical calculation qualitatively with OpenFOAM software. Simulations also indicate that OpenFOAM is unable to resolve the relative velocity associated with the Riemann problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗