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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Residential Slab Component Calculations

Modern residential building energy codes provide a component tradeoff mechanism by which builders can trade reductions in the efficiency of some building components in trade for corresponding improvement in other components. One common tradeoff approach is based on maintaining a building "UA value," which represents the building envelope's overall thermal conductance. The building UA is the sum of individual component UA values, each of which is calculated as the product of the component's U-factor and area. Current codes, however, provide little guidance on including slab-on-grade components in the overall UA calculation. This brief provides information on calculating effective slab UA values and provides recommended text for building codes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2016

Minimum Detectable Concentration and Concentration Calculations

This report highlights the work that has been completed on concentration calculations, uncertainties and minimum detectable concentration (MDC) for radioxenon collection systems. A discussion on the theory behind MDC calculations is given. In addition, regions of interest (ROI) and their role in correcting for both memory effects and interference terms are given in detail. A detailed derivation and walkthrough of the calculation is given with some discussion at each stage of the equation. Finally, some specific examples are given with typical numbers from an ARSA system as a guide.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2019

Heat Transfer Scoping Calculations [Slides]

This set of slides summarizes calculations done to bound heat transfer from inner metallic shells of variable thicknesses, through an outer polymeric shell, and ultimately to the external world. Two initial conditions were studied. The first condition provides a constant thermal power (energy per unit time) to the first inner shell and calculates thermal equilibrium. The second condition establishes an initial temperature of 640 Celsius in the first inner shell, and then models the heat transfer as a function of time through the outer shell and then to the surroundings. Conservative assumptions about the conduction between shells and the natural convection or radiation to the surroundings were used to bound or to scope the range of solutions. This is an idealized, one dimensional, system of three materials and the bounding environment calculated as a two-dimensional axisymmetric problem in COMSOL to determine the feasibility of using such a model on more complex systems, in higher dimensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Harnessing the power of ab initio calculations, distributed computing and machine learning to efficiently locate extreme molecules for use in carbon-based solar cells (Final Technical Report)

The use of high-throughput virtual screening (HTVS) tools is a powerful tool to expedite the materials discovery of commercially relevant materials. In previous years, our group has developed a molecular discovery platform to generate libraries in order to obtain suitable candidates for different applications, starting from the Harvard Clean Energy Project. This platform is suitable to test in-silico on traditional supercomputing clusters and shared resources, for example, in the IBM World Community Grid. In this project, we used the molecular discovery platform to create and screen a library of candidates of organic photovoltaic (OPVs) molecules. Based on a set of candidates created with combinations of molecular moieties, we were able to filter, by conformation stability, the energy of electronic orbitals and approximated power conversion efficiencies (PCE). To improve the predictions of orbital energies calculated and the PCEs, we used Gaussian Process regression and two sets of molecules. These sets correspond to electronic structure calculations of a higher level of theory and experimental PCE values, respectively. Finally, we selected a subset of the best candidates (molecules with a PCE higher than 10%) to understand its absorbance properties with TD-DFT. This project has demonstrated the capabilities of our molecular discovery platform for HTVS. Finally, machine learning can help us to introduce more complex effects included in bulk conditions and computational intensive calculations on models.

14 SOLAR ENERGY↗
DOE OSTI2016

Deterministic Calculation of Gamma-Ray Transport Spectra with InterScatter.

Gamma-ray transport describes the way in which high-energy photons interact with matter. There are many well established, general purpose gamma transport calculation frameworks (such as GEANT4, MCNP, PARTISN, and GADRAS) that allow for complex generalized calculations, but they are typically not designed to be integrated into other multi-process, multi-platform applications, not designed for rapid computation, or their complexity leads to user errors. In this report, we introduce InterScatter: a deterministic simulation designed to quickly and easily calculate gamma-ray transport spectra for a 1D shielding geometry.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Deterministic Calculation of Gamma-Ray Transport Spectra with InterScatter

Gamma-ray transport describes the way in which high-energy photons (gamma rays and x-rays) interact with matter. There are many well established, general purpose gamma transport calculation frameworks (such as GEANT4, MCNP, PARTISN, and GADRAS [1] [2] [3] [4]) that allow for complex generalized calculations, but they are typically not designed to be integrated into other multi-process, multi-platform applications, not designed for rapid computation, or their complexity leads to user errors. In this report, we introduce InterScatter: a deterministic simulation designed to quickly and easily calculate gamma-ray transport spectra for a 1D shielding geometry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

First-Principles Calculation of Vibrational Mode Lifetimes in Complex Materials (Final Report)

The major goal of this project was to develop and apply the moments-based calculation of frequencies and lifetimes of vibrational modes in solids. Most of the effort went into calculation of frequencies (dependence on temperature) and in comparing to experiment. We were successful in reaching that goal. There were three stage: 1) Test levels of approximation and understand their range of validity; 2a) Write an application program for empirical potentials (Jazz, a wrapper for LAMMPS) and use it to perform calculations for interesting materials; 2b) Write a similar application program for a first-principles electronic structure code; 3) Apply the codes to the study of anharmonicity in a variety of materials (bulk silicon, graphene, fullereness, and carbon nanotubes).

42 ENGINEERING↗
DOE OSTI2019

On the calculation of parton distributions from Lattice QCD

A new method for calculating parton distribution functions from lattice QCD is implemented and studied. Lattice QCD calculable matrix elements with space-like separated fields have an analogous operator product expansion to experimental scattering cross sections and thus these matrix elements are known as “Good Lattice Cross Sections”. Using the colinear factorization approach, a Good Lattice Cross Section can be factorized to the short distance matching kernels that are computed in perturbation theory and the non-perturbative parton distribution functions. As a result, using the perturbative matching kernels and the non-perturbatively computed matrix elements, one can obtain the parton distribution functions. The nucleon and pion matrix elements are determined on a set of 2+1 flavors of clover improved quarks with heavier than physical pion mass. The determination of the parton distributions from Good Lattice Cross Sections constitutes an ill-posed inverse problem. Methods for accurate determination of parton distributions from the Good Lattice Cross Sections are studied. With the calculation of several Good Lattice Cross Sections, the determination of the parton distributions can be improved with a simultaneous analysis, similar to the global parton distribution fits to experimental cross sections.

Karpie, Joseph↗
DOE OSTI2020

Subcritical Multiplication Ex-Core Calculations with Shift

This report details the development and testing of Virtual Environment for Reactor Applications (VERA) as applied to full core subcritical multiplication ex-core calculations with Shift. The limiting factor in being able to run these detector calculations with Monte Carlo is the amount of computational memory used by a fully-loaded full core problem. The main development features added to VERA in this effort were enabling source biasing and separable weight windows and integrating multithreading in Shift. With these capabilities, a subcritical multiplication detector response calculation on a full core Watts Bar Nuclear Plant Unit 1 (WBN1) ex-core model was successfully run on a moderately sized computing cluster.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

New Polarizability Functions for Calculating Atomic Hydrogen S State Spectral Lines in Exact Agreement with NIST Measurements

This paper presents a new approach to calculating atomic hydrogen energy levels which is simple, fast and accurate. One advantage of this new approach is the ability to explicitly incorporate the polarizability resulting from a scattering event between a hydrogen atom and a photon. The polarizability effect is small but significant, producing exact S state spectral energies. The general calculational approach is applicable to both atomic hydrogen and multi-electron energy levels. Although motivated by the multi-electron case for chemistry applications, the focus of this paper will be calculations that are specific to atomic hydrogen which include the polarizability.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Changes to the Underlying Econometric Models for the Interruption Cost Estimate (ICE) Calculator

In March 2018, Lawrence Berkeley National Laboratory (LBNL) and Nexant released a significant upgrade of the Interruption Cost Estimate (ICE) Calculator. While most of the improvements involved a modernization of the user interface, there are two notable modifications to the underlying econometric models. LBNL and Nexant documented the original models and customer interruption cost meta-analysis in a 2009 report. They subsequently revised the meta-analysis and econometric models for the ICE Calculator in 2015, as documented in an updated report. The models for the current version of the ICE Calculator are based on two additional modifications summarized in this update.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Geochemical data package for performance assessment calculations related to the Savannah River Site

The Savannah River Site (SRS) disposes of low-level radioactive waste (LLW) and stabilizes high-level radioactive waste (HLW) tanks in the subsurface environment. Calculations used to establish the radiological limits of these facilities are referred to as Performance Assessments (PAs), Special Analyses (SAs), and Composite Analyses (CAs). The purpose of this document is to revise the existing geochemical data package used for these calculations (Kaplan, 2016). This work builds on earlier compilations of geochemical data, referred to a geochemical data packages (Kaplan, 2007; Kaplan, 2010; Kaplan, 2016; McDowell-Boyer et al., 2000). This work is being conducted as part of the on-going maintenance program of the SRS PA programs that periodically updates calculations and data packages when new information becomes available.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Validation of the Public Radiation Exposure Calculation for the Incident at the National Institute of Standards and Technology Center for Neutron Research on February 3, 2021

The Department of Energy/National Nuclear Security Administration Consequence Management Program was contacted by the Health Physics Chief of the National Institute of Standards and Technology Center for Neutron Research (NCNR) to review public radiation exposure calculations for an event that occurred on its Gaithersburg, Maryland, campus on February 3, 2021. Subject matter experts from the Nuclear Emergency Support Team (NEST) assets, specifically the Consequence Management Home Team (CMHT) and the National Atmospheric Release Advisory Center (NARAC), were selected to provide support. CMHT used three separate modeling codes to validate the results the scientists at NCNR calculated using the HotSpot model. The analyses were performed using NARAC’s in-house Lagrangian dispersion codes known as LODI and Aeolus, as well as the Turbo FRMAC software from Sandia National Laboratories. The team used parameters provided by the NCNR scientists regarding the site, applicable observable meteorological data, and environmental survey and sampling data to estimate public exposure. Each model estimated public dose at much less than 0.5 mrem. CMHT concurs with the NCNR public radiation exposure calculations which state that members of the public at the 400-meter boundary would have received a radiological dose of less than 0.5 mrem.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

Assessment of Tools for Molten Salt Reactor Dose Rate Calculations

This report discusses a preliminary assessment of the capabilities of current state-of-the-art stochastic codes Shift and MCNP6 to calculate the ex-core radiation dose rates for a simplified Molten Salt Reactor (MSR) model. The Monte Carlo code Shift has been under significant development in recent years at ORNL as part of the CASL program and is now supported by NEAMS. Originally, Shift was developed for LWR ex-core calculations but with dose rate and shielding calculations specifically requested by the NEAMS program’s MSR industry partners, the MSR Application Drivers team was tasked with assessing Shift for non-LWR applications. This was the first application of the Shift code for non-LWRs and the findings can be considered preliminary due to the activities occurring only over a 5-month period. Attractive features of Shift include massive parallelization and advanced automated variance reduction techniques such as CADIS and FW-CADIS.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Feedstock Carbon Intensity Calculator (FD-CIC) Users’ Manual and Technical Documentation

A transparent and easy-to-use tool for feedstock-specific, farm-level CI calculation of feedstocks is helpful. With the ARPA-E support, we have developed a tool–the Feedstock Carbon Intensity Calculator (FD-CIC). The first version of FD-CIC was released with the GREET® model in 2020 (Wang et al., 2020) so that corn feedstock producers could use this publicly available tool (https://greet.es.anl.gov/tool_fd_cic) to quantify corn grain CIs with farm-level input data and management practices. In the 2021 version, we expand the tool’s capabilities by including additional feedstocks such as soybeans, sorghum, and rice. Similar to corn, it calculates the farm-level CI for these feedstocks by allowing user-defined farm-level farming inputs and incorporating the GHG emission intensities of these inputs from GREET (in particular, GREET1, the fuel cycle model of GREET).

09 BIOMASS FUELS↗
DOE OSTI2015

Improving the Fidelity of Lattice QCD Calculations

I begin with an overview of the various statistical and systematic uncertainties that enter into lattice calculations in nuclear physics, and the hierarchy of computations needed to investigate them. I emphasize in particular the need to obtain as precise a statistical error as possible on a given ensemble of calculations, and the various variance reduction and algorithmic methods that have been proposed recently with the aim of minimizing the statistical uncertainties. I conclude with a description of the fitting methods used in lattice QCD calculations.

Richards, David↗
DOE OSTI2023

Quantifying the Impact of Excluding the Submersion Exposure Route for Existing Superfund Radionuclide Screening Level Calculator Soil and Tap Water Models

The U.S. Environmental Protection Agency (EPA) provides initial data screening guidelines for radionuclide-contaminated Superfund sites using preliminary remediation goals (PRGs) and dose compliance concentrations (DCCs). PRGs and DCCs are target concentration values based on acceptable excess lifetime cancer risk and annual dose limits, respectively. They are calculated for various environmental media that may be encountered by residential and worker land uses. PRGs and DCCs typically consist of multiple exposure routes. One of these routes is submersion, which is exposure to a gaseous or particulate radionuclide that is suspended in air. Currently, submersion is only included in air calculations. This study focused on determining whether factoring submersion into total PRG/DCC calculations for soil and tap water created a significant difference in the target concentrations. New equations for individual submersion PRGs/DCCs for each land use of interest for soil and tap water were developed. A wind-driven particulate emission factor and Andelman’s constant were used to model the amount of soil and vapor in the air from soil and household use of tap water, respectively. The submersion PRG/DCC was then included in the total PRG/DCC for each radionuclide, followed by a percent difference comparison of the old and new totals to quantify the impact of the change. For total soil PRGs/DCCs, with and without submersion, the difference was less than 1 percent; however, many of the tap water radionuclides analyzed – including multiple radon and polonium isotopes – showed as high as a 200 percent difference.This technical memorandum (TM) presents recommendations for updates to current EPA guidelines for initial data screens of radionuclide contaminated tap water.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Graph Contractions for Calculating Correlation Functions in Lattice QCD

Computing correlation functions for many-particle systems in Lattice QCD is vital to extract nuclear physics observables like the energy spectrum of hadrons such as protons. However, this type of calculation has long been considered to be very challenging and computing-resource intensive because of the complex nature of a hadron composed of quarks with many degrees of freedom. In particular, a correlation function can be calculated through a sum of all possible pairs of quark contractions, each of which is a batched tensor contraction, dictated by Wick's theorem. Because the number of terms of this sum can be very large for any hadronic system of interest, fast evaluation of the sum faces several challenges: an extremely large number of contractions, a huge memory footprint at runtime, and the speed of tensor contractions. In this paper, we present a Lattice QCD analysis software suite, Redstar, which addresses these challenges by utilizing novel algorithmic and software engineering methods targeting modern computing platforms such as many-core CPUs and GPUs. In particular, Redstar represents every term in the sum of a correlation function by a graph, applies efficient graph algorithms to reduce the number of contractions to lower the cost of computations, and minimizes the total memory footprint. Moreover, Redstar carries out the contractions on either CPUs or GPUs utilizing an internal and highly efficient Hadron contraction library. Specifically, we illustrate some important algorithmic optimizations of Redstar, show various key design features of Hadron library, and present the speedup values due to the optimizations along with performance figures for calculating six correlations functions on four computing platforms.

Chen, Jie↗