SEARCH · Engineering Papers

Results for “calculator”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7

All sources NASA NTRS DOE OSTI

DOE OSTI2024

GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.

This dataset contains data-intensive quantum chemical electronic structure calculations for 96,766 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Time Dependent Density Functional Theory (TDDFT) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The time-dependent density-functional theory (TDDFT) approach with the PBE0 exchange-correlation functional and ORCAs default integration grid was employed. For the excitation energy calculations, the lowest 50 excitation states were calculated.

AI dataset↗

DOE OSTI2026

R&D GREET Battery Carbon Footprint Calculator

The Battery Carbon Footprint (CF) Calculator was developed to help U.S. battery manufacturers meet the carbon footprint reporting requirements of the EU Battery Regulation (EU) 2023/1542. The calculator incorporates several major battery carbon footprint frameworks, including the Joint Research Centre's Rules for the Calculation of the Carbon Footprint of Electric Vehicle Batteries (CFB-EV), RECHARGE's Product Environmental Footprint Category Rules for High Specific Energy Rechargeable Batteries for Mobile Applications (PEFCR), the Catena-X Product Carbon Footprint Rulebook (CX-PCF Rules), Battery Pass's Battery Carbon Footprint: Rules for Calculating the Carbon Footprint of the "Distribution" and "End-of-Life and Recycling" Life Cycle Stages, the Global Battery Alliance's Greenhouse Gas Rulebook: Generic Rules, Version 2.1, and the Ministry of Economy, Trade and Industry's draft Carbon Footprint Calculation Method for Automotive Batteries. The tool pairs these frameworks with foreground data from Argonne's R&D GREET models and integrates user-supplied background data covering battery manufacturing and supply chain activities. By bringing multiple international methodologies together in a single platform, the calculator enables manufacturers to evaluate product carbon footprints, improve data consistency, and prepare for evolving regulatory compliance and global market reporting requirements.

Zhang, Jingyi↗

DOE OSTI2024

Equilipy: a python package for calculating phase equilibria

The CALPHAD (CALculation of PHAse Diagram) approach (Nigel Saunders & Miodownik, 1998) provides predictions for thermodynamically stable phases in multicomponent-multiphase materials across a wide range of temperatures. Consequently, the CALPHAD calculations became an essential tool in materials and process design (Luo, 2015). Such design tasks frequently require navigating a high-dimensional space due to multiple components involved in the system. This increasing complexity demands high-throughput CALPHAD calculations, especially in the rapidly evolving field of alloy design. In response to the need, we developed Equilipy an open-source Python package designed for calculating phase equilibria of multicomponent-multiphase systems. Equilipy is specifically tailored for high-throughput CALPHAD calculations, offering parallel computations across multiple processors and nodes with the given NPT input conditions namely elemental compositions (N), pressure (P), and temperature (T). Equilipy utilizes the program structure and Gibbs energy functions from the Fortran-based program, Thermochimica (Piro et al., 2013), with incorporating a new Gibbs energy minimization algorithm. This algorithm, originally developed by Capitani and Brown in 1987 (Capitani & Brown, 1987), has been revised and implemented to enhance the stability and performance of calculations. The Fortran codes are precompiled and interfaced with Python via F2PY, ensuring high computation speed. Benchmark tests shown in Figure 1 demonstrate that Equilipy’s computation speed is comparable to those of established commercial software, TC-Python and PanPython. This result highlights its efficiency and potential applications in various scientific and industrial fields.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Extension of OpenMC for Fixed Source Transmutation Calculations

This report documents work performed under a Strategic Partnership Project between Argonne National Laboratory (ANL) and the United Kingdom Atomic Energy Authority (UKAEA). The overall goal of this project is to extend OpenMC [1], a community-developed Monte Carlo particle transport code, to be able to perform fixed-source transmutation calculations. In fission and fusion reactors, the high flux of energetic neutrons causes materials within the reactor to “transmute,” or undergo a nuclear reaction that results in the addition/removal of neutrons and protons from the nucleus of an atom. If subjected to these reactions for long enough, the overall composition and physical properties of the material itself begin to change as a result of transmutation. Such a feature is vital for predicting the decrease in tritium production rate within a breeder blanket during the lifetime of a fusion reactor. OpenMC is capable of simulating neutron transport in fission/fusion systems, thereby allowing it to estimate the flux that causes transmutation. It is also capable of solving the transmutation equations, which determine how the composition of a material changes over time due to neutron irradiation and radioactive decay. However, solving the transmutation equations was previously only possible when the source of neutrons came from a fission system. In a fusion system, the source of neutrons is typically determined by a separate code and then given as an input to the particle transport simulation. This is known as a fixed source calculation. Through this project, we have extended OpenMC to solve the transmutation equations for a fixed source calculation. Evaluating the change in material compositions due to transmutation and its effect on physical properties is of key importance to a range of engineering analyses for fission and fusion systems. For example, in a fusion reactor, estimating the dose rate at different physical locations resulting from irradiated materials in the reactor allows designers to ensure that workers are not exposed to doses beyond applicable regulations. In order to properly dispose of irradiated materials, designers also need to estimate the radiotoxicity, which again relies on knowledge of the material composition at some future time. The specific tasks for this project that were agreed to between ANL and UKAEA were as follows: 1. Make changes and additions in the openmc.deplete and related modules in OpenMC to support transmutation calculations following a fixed source transport simulation. 2. Make necessary changes to OpenMC to model transmutation due to an arbitrary set of reactions needed for fusion applications. Use this new capability to generate a depletion chain file based on the TENDL nuclear data library. 3. Improve the openmc.deplete module in OpenMC to keep track of gases produced as a by-product of nuclear reactions during transmutation calculations. 4. Validate the new capabilities by carrying out fixed-source transmutation calculations on a suitable benchmark problem using OpenMC and a comparable Monte Carlo neutron transport code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Biota Modeling in EPA’s Preliminary Remediation Goal and Dose Compliance Concentration Calculators for Use in EPA Superfund Risk Assessment: Explanation of Intake Rate Derivation, Transfer Factor Compilation, and Mass Loading Factor Sources

The Preliminary Remediation Goal (PRG) and Dose Compliance Concentration (DCC) calculators are screening level risk assessment tools that set forth the Environmental Protection Agency’s (EPA) recommended approaches and currently available risk assessment guidance for response actions at Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) sites, commonly known as Superfund. The environmental screening levels derived by the PRG and DCC calculators are used to identify isotopes contributing the highest risk and dose as well as establish preliminary remediation goals. Each calculator has residential gardening and subsistence farmer exposure scenarios that model transfer of contaminants from soil and water into various types of biota (crops and animal products). New publications of human intake rates of biota; farm animal intakes of water, soil, and fodder; and soil to plant interactions require updates be implemented into the PRG and DCC calculators. Recent improvements in the biota modeling for these calculators include newly derived biota intake rates, enhanced soil mass loading factors (MLFs), and more comprehensive soil to plant transfer factors (BV’s) and soil to tissue transfer factors (TFs) for animals. New biota have been added in both the produce and animal products categories that greatly improve the accuracy and utility of the PRG and DCC calculators and encompass greater geographic diversity on a national and international scale.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Application of Shift Ex-Core Calculations to a Detailed MSR Model

This report documents the collaborative research conducted between Argonne National Laboratory (ANL) and Oak Ridge National Laboratory (ORNL) on applying the Monte Carlo neutronics code Shift to calculate the radiation dose rates for a detailed molten salt reactor (MSR) model based on the Molten Salt Breeder Reactor (MSBR). In this work scope, the ANL and ORNL teams worked together and applied Shift to calculate the radiological environments of this detailed MSR facility modeled with explicit geometries. The radiological conditions within the MSR facility were modeled for when the reactor is at two different operation modes: normal full power and drained state. The FW-CADIS hybrid method in Shift was applied successfully to calculate the ex-core neutron and gamma dose rates for the MSBR at full power. Dose rate maps showed that in the current MSBR numerical model, potential pathways exist for neutrons and gammas to stream through the 8-foot concrete shield to reach the top of the MSBR reactor cell. Neutron and gamma dose rates within the drain cell were also calculated for the MSBR at the drained state by integrating the source terms obtained from an ORIGEN-S depletion calculation into the Shift simulation. The results indicate that in the drained state, the delayed gammas from the depleted fuel salt are the main contributors to the dose rates, which suggests that a steel liner in the tank model must be added for calculating the dose rates in the drain cell.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1972

NASA-Lewis experiences with multigroup cross sections and shielding calculations

The nuclear reactor shield analysis procedures employed at NASA-Lewis are described. Emphasis is placed on the generation, use, and testing of multigroup cross section data. Although coupled neutron and gamma ray cross section sets are useful in two dimensional Sn transport calculations, much insight has been gained from examination of uncoupled calculations. These have led to experimental and analytic studies of areas deemed to be of first order importance to reactor shield calculations. A discussion is given of problems encountered in using multigroup cross sections in the resolved resonance energy range. The addition to ENDF files of calculated and/or measured neutron-energy-dependent capture gamma ray spectra for shielding calculations is questioned for the resonance region. Anomalies inherent in two dimensional Sn transport calculations which may overwhelm any cross section discrepancies are illustrated.

Lahti, G. P.↗

NASA NTRS1972

NASA-Lewis experiences with multigroup cross sections and shielding calculations.

Description of the nuclear reactor shield analysis procedures employed at NASA-Lewis Research Center. Emphasis is placed on the generation, use, and testing of multigroup cross-section data. Although coupled neutron and gamma ray cross-section sets are useful in two-dimensional Sn transport calculations, much insight has been gained from examination of uncoupled calculations. These have led to experimental and analytic studies of areas deemed to be of first-order importance to reactor shield calculations. A discussion is given of problems encountered in using multigroup cross sections in the resolved resonance energy range. The addition to ENDF files of calculated and/or measured neutron-energy-dependent capture gamma ray spectra for shielding calculations is questioned for the resonance region. Anomalies inherent in two-dimensional Sn transport calculations which may overwhelm any cross-section discrepancies are illustrated.

Lahti, G. P.↗

NASA NTRS1979

WETAIR: A computer code for calculating thermodynamic and transport properties of air-water mixtures

A computer program subroutine, WETAIR, was developed to calculate the thermodynamic and transport properties of air water mixtures. It determines the thermodynamic state from assigned values of temperature and density, pressure and density, temperature and pressure, pressure and entropy, or pressure and enthalpy. The WETAIR calculates the properties of dry air and water (steam) by interpolating to obtain values from property tables. Then it uses simple mixing laws to calculate the properties of air water mixtures. Properties of mixtures with water contents below 40 percent (by mass) can be calculated at temperatures from 273.2 to 1497 K and pressures to 450 MN/sq m. Dry air properties can be calculated at temperatures as low as 150 K. Water properties can be calculated at temperatures to 1747 K and pressures to 100 MN/sq m. The WETAIR is available in both SFTRAN and FORTRAN.

Fessler, T. E.↗

NASA NTRS1981

A discussion of theoretical ionization equilibrium calculations based on solar flare X-ray spectra

Several sets of ionization equilibrium calculations exist for use in interpreting X-ray and EUV spectra of astrophysical plasmas. In particular, the calculations of Jordan (1969, 1970), Jacobs et al. (1977, 1978) and Summers (1974) are well known. The temperatures of maximum fractional abundance calculated by Summers for the more highly ionized and heavier elements such as iron are about a factor of two higher than the temperatures calculated by Jordan and Jacobs et al. By the use of recently obtained X-ray spectra of solar flares, it is shown that the temperatures calculated by Summers (1974) for iron are incorrect. The temperatures calculated by Jordan or Jacobs et al. should be used until further improvements become available.

Feldman, U.↗

NASA NTRS1984

Calculation of the 3-D viscous flow at the endwall leading edge region of an axial annular turbine cascade

A three-dimensional viscous computer code (VANS/MD) was employed to calculate the turbulent flow field at the end wall leading edge region of a 20 inch axial annular turbine cascade. The initial boundary layer roll-up and formation of the end wall vortices were computed at the vane leading edge. The calculated flow field was found to be periodic with a frequency of approximately 1600 Hz. The calculated size of the separation region for the hub endwall vortex compared favorably with measured endwall oil traces. In an effort to determine the effects of the turbulence model on the calculated unsteadiness, a laminar calculation was made. The periodic nature of the calculated flow field persisted with the frequency essentially unchanged.

Walitt, L.↗

NASA NTRS1986

Calculations of cosmogenic nuclide production rates in the Earth's atmosphere and their inventories

The production rates of cosmogenic isotopes in the Earth's atmosphere and their resulting terrestrial abundances have been calculated, taking into account both geomagnetic and solar-modulatory effects. The local interstellar flux was assumed to be that of Garcia-Munoz, et al. Solar modulation was accounted for using the heliocentric potential model and expressed in terms of the Deep River neutron monitor count rates. The geomagnetic field was presented by vertical cutoffs calculated by Shea and Smart and the non-vertical cutoffs calculated using ANGRI. The local interstellar particle flux was first modulated using the heliocentric potential field. The modulated cosmic-ray fluxes reaching the earth's orbit then interacted with the geomagnetic field as though it were a high-pass filter. The interaction of the cosmic radiation with the Earth's atmosphere was calculated utilizing the Bolztmann transport equation. Spallation cross sections for isotope production were calculated using the formalism of Silberberg and Tsao and other cross sections were taken from standard sources. Inventories were calculated by accounting from the variation in solar modulation and geomagnetic field strength with time. Results for many isotope, including C-14, Be-7 and Be-10 are in generally good agreement with existing data. The C-14 inventory, for instance, amounts to 1.75/sq cm(e)/s, in excellent agreement with direct estimates.

Obrien, K.↗

NASA NTRS1986

An explicit finite-volume time-marching procedure for turbulent flow calculations

A method was developed which calculates two-dimensional, transonic, viscous flow in ducts. The finite-volume, time-marching formulation is used to obtain steady flow solutions of the Reynolds-averaged form of the Navier-Stokes equations. The entire calculation is performed in the physical domain. Control volumes are chosen so that smoothing of flow properties, typically required for stability, is not required. Different time steps are used in the different governing equations. A new pressure interpolation scheme is introduced which improves the shock capturing ability of the method. A multi-volume method for pressure changes in the boundary layer allows calculations which use very long and thin control volumes (length/height - 1000). The method is compared with two test cases. Essentially incompressible turbulent boundary layer flow in an adverse pressure gradient is calculated and the computed distributions of mean velocity and shear are in good agreement with the measurements. Transonic viscous flow in a converging diverging nozzle is calculated; the Mach number upstream of the shock is approximately 1.25. The agreement between the calculated and measured shock strength and total pressure losses is good.

Nicholson, Stephen↗

NASA NTRS1987

An explicit finite-volume time-marching procedure for turbulent flow calculations

Nicholson, Stephen↗

NASA NTRS1989

Measurement effects on the calculation of in-flight thrust for an F404 turbofan engine

A study has been performed that investigates parameter measurement effects on calculated in-flight thrust for the General Electric F404-GE-400 afterburning turbofan engine which powered the X-29A forward-swept wing research aircraft. Net-thrust uncertainty and influence coefficients were calculated and are presented. Six flight conditions were analyzed at five engine power settings each. Results were obtained using the mass flow-temperature and area-pressure thrust calculation methods, both based on the commonly used gas generator technique. Thrust uncertainty was determined using a common procedure based on the use of measurement uncertainty and influence coefficients. The effects of data nonlinearity on the uncertainty calculation procedure were studied and results are presented. The advantages and disadvantages of using this particular uncertainty procedure are discussed. A brief description of the thrust-calculation technique along with the uncertainty calculation procedure is included.

Conners, Timothy R.↗

NASA NTRS1989

Measurement effects on the calculation of in-flight thrust for an F404 turbofan engine

A study was performed that investigates parameter measurement effects on calculated in-flight thrust for the General Electric F404-GE-400 afterburning turbofan engine which powered the X-29A forward-swept wing research aircraft. Net-thrust uncertainty and influence coefficients were calculated and are presented. Six flight conditions were analyzed at five engine power settings each. Results were obtained using the mass flow-temperature and area-pressure thrust calculation methods, both based on the commonly used gas generator technique. Thrust uncertainty was determined using a common procedure based on the use of measurement uncertainty and influence coefficients. The effects of data nonlinearity on the uncertainty calculation procedure were studied and results are presented. The advantages and disadvantages of using this particular uncertainty procedure are discussed. A brief description of the thrust-calculation technique along with the uncertainty calculation procedure is included.

Conners, Timothy R.↗

NASA NTRS1990

Evaluation of various thrust calculation techniques on an F404 engine

In support of performance testing of the X-29A aircraft at the NASA-Ames, various thrust calculation techniques were developed and evaluated for use on the F404-GE-400 engine. The engine was thrust calibrated at NASA-Lewis. Results from these tests were used to correct the manufacturer's in-flight thrust program to more accurately calculate thrust for the specific test engine. Data from these tests were also used to develop an independent, simplified thrust calculation technique for real-time thrust calculation. Comparisons were also made to thrust values predicted by the engine specification model. Results indicate uninstalled gross thrust accuracies on the order of 1 to 4 percent for the various in-flight thrust methods. The various thrust calculations are described and their usage, uncertainty, and measured accuracies are explained. In addition, the advantages of a real-time thrust algorithm for flight test use and the importance of an accurate thrust calculation to the aircraft performance analysis are described. Finally, actual data obtained from flight test are presented.

Ray, Ronald J.↗

NASA NTRS1990

Real-time aerodynamic heating and surface temperature calculations for hypersonic flight simulation

A real-time heating algorithm was derived and installed on the Ames Research Center Dryden Flight Research Facility real-time flight simulator. This program can calculate two- and three-dimensional stagnation point surface heating rates and surface temperatures. The two-dimensional calculations can be made with or without leading-edge sweep. In addition, upper and lower surface heating rates and surface temperatures for flat plates, wedges, and cones can be calculated. Laminar or turbulent heating can be calculated, with boundary-layer transition made a function of free-stream Reynolds number and free-stream Mach number. Real-time heating rates and surface temperatures calculated for a generic hypersonic vehicle are presented and compared with more exact values computed by a batch aeroheating program. As these comparisons show, the heating algorithm used on the flight simulator calculates surface heating rates and temperatures well within the accuracy required to evaluate flight profiles for acceptable heating trajectories.

Quinn, Robert D.↗