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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Atomistic modeling of energy band alignment in CdSeTe surfaces

Atomistic modeling based on Desnity Functional Theory (DFT)- 1/2 method coupled with surface Green’s function has been employed to investigate the energy band alignment results in cadmium selenium telluride (CdSeTe) surfaces. The structural and electronic properties of the bulk ternary alloy were established before cleaving the CdSeTe low index surface facets. The dependency of atomic-scale electronic features on different plane orientations was explored by studying the energy band alignment diagrams in the unreconstructed and reconstructed surfaces. While the low index CdSeTe surface geometry reconstructions replicate the CdTe surface geometries, the energy band alignment features of the unreconstructed and reconstructed CdSeTe surfaces differ from those observed in CdTe low index surfaces. The structurally relaxed reconstructed CdSeTe surface results in purely flat bands as opposed to an internal cusp feature observed in CdTe surfaces. The presence of an internal energy cusp in CdTe(111) surfaces is expected to play a key role in enhancing the hole charge transport towards the back of CdTe-only solar cell device and the absence of such feature in CdSeTe surface may explain one of the reason for the lower performance of CdSeTe-only solar cell seen experimentally.

36 MATERIALS SCIENCE↗
DOE OSTI2014

High-energy radiation damage in zirconia: Modeling results

Zirconia is viewed as a material of exceptional resistance to amorphization by radiation damage, and consequently proposed as a candidate to immobilize nuclear waste and serve as an inert nuclear fuel matrix. Here, we perform molecular dynamics simulations of radiation damage in zirconia in the range of 0.1–0.5 MeV energies with account of electronic energy losses. We find that the lack of amorphizability co-exists with a large number of point defects and their clusters. These, importantly, are largely isolated from each other and therefore represent a dilute damage that does not result in the loss of long-range structural coherence and amorphization. We document the nature of these defects in detail, including their sizes, distribution, and morphology, and discuss practical implications of using zirconia in intense radiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

reV (The Renewable Energy Potential Model - Open Source) [SWR-21-59, SWR-20-20 and SWR-17-34]

The Renewable Energy Potential (reV) model is a platform for the detailed assessment of renewable energy resources and their geospatial intersection with grid infrastructure and land use characteristics. The reV model currently supports photovoltaic (PV), concentrating solar power (CSP), and land-based wind turbine technologies. Modules in the reV framework function at different spatial and temporal resolutions, allowing for the assessment of resource potential, technical potential, and supply curves at varying levels of detail. The platform runs on the National Renewable Energy Laboratory’s (NREL’s) high-performance computing system, providing scalable and efficient performance from a single location up to a continent, for a single year or decades of time-series resource data. Coupled with NREL’s System Advisor Model (SAM), reV supports resource assessments from 5-minute to hourly temporal resolutions and supports the analysis of long-term (i.e., year-on-year) variability of renewable generation (e.g., interannual variability and exceedance probabilities).

Maclaurin, Galen↗
NASA NTRS1992

Mechanical energy flow models of rods and beams

It has been proposed that the flow of mechanical energy through a structural/acoustic system may be modeled in a manner similar to that of flow of thermal energy/in a heat conduction problem. If this hypothesis is true, it would result in relatively efficient numerical models of structure-borne energy in large built-up structures. Fewer parameters are required to approximate the energy solution than are required to model the characteristic wave behavior of structural vibration by using traditional displacement formulations. The energy flow hypothesis is tested in this investigation for both longitudinal vibration in rods and transverse flexural vibrations of beams. The rod is shown to behave approximately according to the thermal energy flow analogy. However, the beam solutions behave significantly differently than predicted by the thermal analogy unless locally-space-averaged energy and power are considered. Several techniques for coupling dissimilar rods and beams are also discussed. Illustrations of the solution accuracy of the methods are included.

Wohlever, J. C.↗
NASA NTRS1976

Atmospheric flow over two-dimensional bluff surface obstructions

The phenomenon of atmospheric flow over a two-dimensional surface obstruction, such as a building (modeled as a rectangular block, a fence or a forward-facing step), is analyzed by three methods: (1) an inviscid free streamline approach, (2) a turbulent boundary layer approach using an eddy viscosity turbulence model and a horizontal pressure gradient determined by the inviscid model, and (3) an approach using the full Navier-Stokes equations with three turbulence models; i.e., an eddy viscosity model, a turbulence kinetic-energy model and a two-equation model with an additional transport equation for the turbulence length scale. A comparison of the performance of the different turbulence models is given, indicating that only the two-equation model adequately accounts for the convective character of turbulence. Turbulence flow property predictions obtained from the turbulence kinetic-energy model with prescribed length scale are only insignificantly better than those obtained from the eddy viscosity model. A parametric study includes the effects of the variation of the characteristics parameters of the assumed logarithmic approach velocity profile. For the case of the forward-facing step, it is shown that in the downstream flow region an increase of the surface roughness gives rise to higher turbulence levels in the shear layer originating from the step corner.

Bitte, J.↗
DOE OSTI2024

Thermodynamic modeling of CsF with LiF-NaF-KF for molten fluoride-fueled reactors

Gibbs energy models were developed to describe the thermochemical behavior of CsF in molten FLiNaK (46.5LiF-11.5NaF-42KF mol%), a proposed molten salt reactor (MSR) fuel solvent and coolant, as cesium is of concern due to its high radiotoxicity and volatility. Initially, it was necessary to obtain a more accurate Gibbs energy function for CsF which required fitting parameters to reported vapor pressures over condensed phase CsF. The pseudo-binary systems CsF-LiF, CsF-NaF and CsF-KF were then evaluated utilizing phase equilibria and enthalpy of mixing (Δ mix H) values, together with original differential scanning calorimetry (DSC) measurements performed for the CsF-LiF and CsF-KF systems. The CsF-LiF-NaF, CsF-LiF-KF and CsF-NaF-KF pseudo-ternary system representations were obtained by interpolation of the constituent pseudo-binary systems, with DSC measurements performed for the CsF-LiF-NaF system to corroborate the calculated liquidus temperature. Ultimately, the pseudo-ternary systems were interpolated to obtain Gibbs energy models for the pseudo-quaternary CsF-LiF-NaF-KF system, supported by DSC measurements at low CsF compositions (1–10 mol%), yielding computed equilibria and cesium-containing vapor pressures that compare favorably with reported values. In conclusion, the Molten Salt Thermal Properties Database – Thermochemical (MSTDB-TC) was subsequently expanded to include these Gibbs energy models allowing description of the thermochemical behavior of the CsF-LiF-NaF-KF system.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1985

Theoretical quasar emission-line ratios. VII - Energy-balance models for finite hydrogen slabs

The present energy balance calculations for finite, isobaric, hydrogen-slab quasar emission line clouds incorporate probabilistic radiative transfer (RT) in all lines and bound-free continua of a five-level continuum model hydrogen atom. Attention is given to the line ratios, line formation regions, level populations and model applicability results obtained. H lines and a variety of other considerations suggest the possibility of emission line cloud densities in excess of 10 to the 10th/cu cm. Lyman-beta/Lyman-alpha line ratios that are in agreement with observed values are obtained by the models. The observed Lyman/Balmer ratios can be achieved with clouds whose column depths are about 10 to the 22nd/sq cm.

Hubbard, E. N.↗
DOE OSTI2016

City Scale Modeling with OpenStudio

Assessing the impact of energy efficiency technologies at a district or city scale is of great interest to local governments, real estate developers, utility companies, and policymakers. This paper describes a flexible framework that can be used to create and run district and city scale building energy simulations. The framework is built around the new OpenStudio City Database (CityDB). Building footprints, building height, building type, and other data can be imported from public records or other sources. Missing data can be inferred or assigned from a statistical sampling of other datasets. Once all required data is available, OpenStudio Measures are used to create starting point energy models and to model energy efficiency measures for each building. Together this framework allows a user to pose several scenarios such as 'what if 30% of the commercial retail buildings added rooftop solar' or 'what if all elementary schools converted to ground source heat pumps' and then visualize the impacts at a district or city scale. This paper focuses on modeling existing building stock using public records. However, the framework is capable of supporting the evaluation of new construction, district systems, and the use of proprietary data sources.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Probabilistic Modeling of Commercial Building Occupancy Patterns Using Location-Based Map Data: Preprint

Considering occupancy patterns is crucial to simulate buildings' energy use. Current energy models use inputs that simplify the actual diversity in occupancy into static occupancy patterns and are not able to represent the numerous variations in occupancy patterns between buildings and across different locations. Recently, inferring occupancy schedules from metered electricity consumption data was used to model occupancy in commercial buildings. However, the translation from metered data to occupancy schedules requires many assumptions that might not capture the reality, and the process is hindered by the availability of data from advanced metering infrastructure. With the development of information technologies, occupancy modeling should not be limited to traditional approaches. The prevalence of social networks and location services with real-time user feedback provides publicly accessible data via Maps Application Programming Interfaces (APIs) such as Google Maps, SafeGraph, Mapbox, Foursquare, etc. This paper presents an automated framework for modeling parametric occupancy patterns using such APIs to calibrate commercial district buildings' energy models. This process includes three main steps: data extraction and processing, parametric schedules generation, and schedules integration. We demonstrated this framework in districts where we used maps API to generate more accurate behavioral patterns for operations and electric vehicle charging events. We used these patterns to determine differences in energy use across key sociodemographic and spatial parameters. The presented method has the potential for worldwide applications. Users can utilize this framework to extract data for selected locations of interest to create more realistic behavioral patterns for commercial facilities across different districts.

building energy modeling↗
DOE OSTI2015

Long History of IAM Comparisons

Correspondence to editor: We agree with the editors that the assumptions behind models of all types, including integrated assessment models (IAMs), should be as transparent as possible. The editors were in error, however, when they implied that the IAM community is just “now emulating the efforts of climate researchers by instigating their own model inter-comparison projects (MIPs).” In fact, model comparisons for integrated assessment and climate models followed a remarkably similar trajectory. Early General Circulation Model (GCM) comparison efforts, evolved to the first Atmospheric Model Inter-comparison Project (AMIP), which was initiated in the early 1990s. Atmospheric models evolved to coupled atmosphere-ocean models (AOGCMs) and results from the first Coupled Model Inter-Comparison Project (CMIP1) become available about a decade later. Results of first energy model comparison exercise, conducted under the auspices of the Stanford Energy Modeling Forum, were published in 1977. A summary of the first comparison focused on climate change was published in 1993. As energy models were coupled to simple economic and climate models to form IAMs, the first comparison exercise for IAMs (EMF-14) was initiated in 1994, and IAM comparison exercises have been on-going since this time.

Smith, Steven J.↗
DOE OSTI2019

Gibbs Energy Minimization Model for Solvent Extraction with Application to Rare-Earths Recovery

The emergence of technologies in which rare-earth elements provide critical functionality has increased the demand for these materials, with important implications for supply security. Recycling provides an option for mitigating supply risk and for creating economic value from the resale of recovered materials. While solvent extraction is a proven technology for rare-earth recovery and separation, its application often requires extensive trial-and-error experimentation to estimate parameter values and determine experimental design configurations. We describe a modeling strategy based on Gibbs energy minimization that incorporates parameter estimation for required thermodynamic properties as well as process design for solvent extraction and illustrate its applicability to rare earths separation. Visualization analysis during parameter estimation revealed a linear relationship between the standard enthalpies of the extractant and respective organo-metal complexes, analogous to the additivity principle for predicting molar volumes of organic compounds. Establishing this relationship reduced the size of the parameter estimation problem and yielded good agreement between model predictions and reported equilibrium extraction data, validating the property estimates for the organic phase species. Design exploration and optimization results map the space of feasible solvent extraction column configurations and identify the set of optimal design parameter values that meet recovery and purity targets.

Critical materials↗
DOE OSTI2016

Impacts of Model Building Energy Codes

Pacific Northwest National Laboratory, funded by DOE, conducted an assessment of the prospective impacts of national model building energy codes from 2010 through 2040. A previous PNNL study evaluated the impact of the Building Energy Codes Program; this study looked more broadly at overall code impacts. This report describes the methodology used for the assessment and presents the impacts in terms of energy savings, consumer cost savings, and reduced CO 2 emissions at the state level and at aggregated levels.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2014

Development and Testing of Nuclear Data Libraries for Improved Energy Deposition Modeling - Paper 144

Accurate calculations of local energy deposition rates require the presence of gamma production data (GPD) in the nuclear data library used by radiation transport codes such as MCNP5, MONACO, or Denovo. The lack of GPD in the underlying nuclear data library can cause significant over-prediction of local heat generation rates with a corresponding under-prediction of heat generation rates away from a region of interest. To address this concern, continuous energy (CE) and multigroup (MG) cross section libraries with additional GPD have been created. Both ACE- and AMPX-formatted CE libraries, as well as ANISN- and AMPX-formatted MG libraries, have been created and are undergoing verification and validation (V and V) testing. A hybrid data set consisting of cross-section evaluations from five different nuclear data repositories has been developed. This hybrid data set, referred to as GPD-Rev0, is intended to support enhanced energy deposition calculations. Code-specific libraries in CE ACE, CE AMPX, MG AMPX, and MG ANISN formats have been created from the GPD-Rev0 data set. V and V testing has demonstrated that these various code-specific libraries are performing well for the intended applications. Localized over- and under-predictions of HFIR heating rates have been addressed without adversely affecting the prediction of other key operating parameters. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1981

An optimization model for energy generation and distribution in a dynamic facility

An analytical model is described using linear programming for the optimum generation and distribution of energy demands among competing energy resources and different economic criteria. The model, which will be used as a general engineering tool in the analysis of the Deep Space Network ground facility, considers several essential decisions for better design and operation. The decisions sought for the particular energy application include: the optimum time to build an assembly of elements, inclusion of a storage medium of some type, and the size or capacity of the elements that will minimize the total life-cycle cost over a given number of years. The model, which is structured in multiple time divisions, employ the decomposition principle for large-size matrices, the branch-and-bound method in mixed-integer programming, and the revised simplex technique for efficient and economic computer use.

Lansing, F. L.↗
NASA NTRS1986

A study of aircraft cruise

The long range aircraft cruise problem is analyzed using a model intermediate in complexity between energy model and point mass model. It is shown that this formulation imbeds the classical steady state cruise as the central member along with several other oscillatory extremals. The oscillatory cruise trajectories are shown to exist if the Hessian of the function QD/VT with respect to altitude and airspeed is positive definite. An expression for predicting the frequency of oscillation is developed. Qualitative effects of increasing the vehicle thrust and improving the L/D are discussed. Numerical results for two fighter aircraft and a transport aircraft are given. While oscillatory cruise mode exists for the two fighter aircraft, steady state cruise at full throttle is found to be optimal for the transport aircraft. A second variation analysis to bring out the reason for fuel savings is developed. It is shown that whenever the Hessian of the function QD/VT is positive definite, the second variation will be zero along the classical steady state cruise arc, indicating that a neighboring extremal is competitive. Comparisons with the previous point mass and energy modeled results are given.

Menon, P. K. A.↗