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At least 163 records · Page 9

Collection: TD-DFT and EOM-CCSD Calculations for the GDB-9-Ex Dataset

We present two datasets that contain quantum chemical electronic structure calculations for organic molecules from the GDB-9-Ex dataset. The “GDB-9-Ex_TD-DFT-PBE0” dataset contains calculations performed using the time-dependent density functional theory (TD-DFT) first principles method, and the “GDB-9-Ex_EOMCCSD” dataset contains calculations performed using the equation-of-motion coupled cluster (EOM-CCSD) method. Both types of calculations were performed using the ORCA software and provided ultraviolet-visible spectra with a high level of accuracy.

Mehta, Kshitij [Oak Ridge National Laboratory (ORN↗

Memory-Aware External Facelist Calculation: A Data-Parallel Atomic Hash Counting Approach

Unstructured volumetric meshes serve as fundamental data representations in various scientific simulations and analyses. They play a crucial role in representing complex computational domains and are essential for important numerical techniques, such as finite element analysis. Whenever such a mesh is read from a file, streamed in-situ, or generated by algorithms, scientific visualization libraries rely on calculating the external surface of a geometry, named “external facelist”, to produce a polygonal mesh for rendering. Consequently, external facelist calculation has become one of the most widely used algorithms in the scientific visualization domain, necessitating optimal performance. In this paper, we explore relevant work on external facelist calculation algorithms in two common visualization libraries, VTK and Viskores, assess their performance and memory constraints, and introduce a novel memory-aware external facelist calculation algorithm employing an atomic hash counting approach. This algorithm fully leverages Viskores' data-parallel primitive operations, facilitating its execution across diverse many-core architectures. Our algorithm features the lowest memory footprint on the GPU and the second-lowest on the CPU among all evaluated methods, and it also delivers the fastest performance on both CPU and GPU. It has been made available under an open-source license in the VTK and Viskores visualization systems.

Tsalikis, Spiros [Kitware] (ORCID:0000000151137195↗

Ocpp 2.0.1. Interim Kpi Calculator

The project is split into four pieces. The first is a raw OCPP log parser. The second is a file splitter. The third is a message parser. The final piece is the Interim KPI calculator. The OCPP log parser was created from two different formats of raw OCPP 2.0.1 data. Its intended purpose is to extract device IDs and OCPP event messages from nontabular text logs. The parser looks for specific substrings in the logs to identify which of the two "standards" it should select from. The KPI generator does not perform any of its calculations in parallel. Instead, we opt for a naive batching approach. The splitter takes the file generated from the parser and creates many smaller files for each of the device IDs in the dataset. This allows the pandas queries in the log formatter to be iterate over a significantly smaller slice of data, increasing performance significantly. The message parser step takes messages from each of the files (containing distinct device IDs) and breaks the message out into pieces. The final result is a file with different columns specifying different attributes of the JSON message. The file is an aggregation of all different devices. This is the most complex portion of the code. The KPI calculator takes the parsed messages, as a single file, and calculates the KPI from that data. An excel file is produced with four sheets. These contain the metrics for Session Success, Charge Start Success, Charge End Success, and Charge Start Time. It includes the metrics for the different equations in the Interim KPI Implementation Guide as well as a weighted sum of the different equations for each KPI (excluding Charge End Success and Charge Start Time).

Quinn, Casey↗

Simple Battery Hazard Calculator

SAND2025-00455O Simple Battery Hazard Calculator is a software tool developed in Excel to analyze the electrical hazards of battery systems and determine the required personal protective equipment (PPE) for safe assembly and disassembly. It calculates potential arc flash incident energy, contact thermal hazard level, and recommends PPE based on parameters such as voltage, short circuit current, and over current protection trip time. The calculator uses a recognized method for calculating arc flash incident energy, which was previously inaccessible to most battery workers. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Rosewater, David↗

PyDislocDyn: A Python code for calculating dislocation drag and other crystal properties

PyDislocDyn is a suite of python programs designed to perform various calculations for dislocation dynamics in the continuum limit. In particular, one of its main purposes is to calculate dislocation drag from phonon wind. Additional features include the averaging of elastic constants for polycrystals, the calculation of the dislocation field including its limiting velocities, and the calculation of dislocation self-energy and line tension.

36 MATERIALS SCIENCE↗

Model Parameter Development for Complex Materials: Species-Specific Diffusion Barriers in 316 Stainless Steel from Systematic DFT Calculations

Vacancy-mediated diffusion barriers in 316 stainless steel have been systematically calculated using density functional theory to provide essential parameters for mesoscale microstructure evolution models. A statistical sampling approach employing 210 nudged elastic band calculations across multiple special quasi-random structures captures the effects of local chemical environments in this concentrated alloy. The computational methodology addresses challenges specific to chemically disordered systems, including proper magnetic treatment throughout multi-step calculations and validation against experimental structural properties. The calculated activation barriers reveal clear species-dependent diffusion behavior with the hierarchy Ni >> Fe ˜ Cr >> Mo. Nickel exhibits the highest barriers (0.74–1.31 eV, mean 1.045 eV), confirming its role as the slowest-diffusing major component. Iron and chromium show similar moderate barriers averaging 0.587 eV and 0.522 eV, respectively. Remarkably, molybdenum demonstrates exceptionally low barriers (0.12–0.28 eV, mean 0.194 eV), suggesting much higher mobility than previously recognized and potentially significant implications for precipitation kinetics and microstructure evolution. The barrier ranges remain consistent across different 316 SS compositions, supporting parameter transferability for modeling applications. The overall mean barrier of 0.64 eV provides a practical approximation for phase field simulations, while species-specific values enable detailed treatments of diffusion-controlled processes. This systematic approach establishes a validated framework for generating diffusion parameters in other concentrated alloys where experimental data are limited, while providing the first systematic set of species-specific barriers for predictive modeling of 316 stainless steel microstructure evolution.

36 MATERIALS SCIENCE↗

Standardising the “Gregory method” for calculating equilibrium climate sensitivity

The equilibrium climate sensitivity (ECS) – the equilibrium global mean temperature response to a doubling of atmospheric CO 2 – is a high-profile metric for quantifying the Earth system's response to human-induced climate change. A widely applied approach to estimating the ECS is the “Gregory method” (Gregory et al., 2004), which uses an ordinary least squares (OLS) regression between the net radiative flux, N, and surface air temperature anomalies, ΔT, from a 150 year experiment in which atmospheric CO 2 concentrations are quadrupled. The ECS is determined by extrapolating the linear fit to N=0, i.e. the ΔT-intercept, indicating the point at which the system is back in equilibrium. This method has been used to compare ECS estimates across the CMIP5 and CMIP6 ensembles and will likely be a key diagnostic for CMIP7. Despite its widespread application, there is little consistency or transparency between studies in how the climate model data is processed prior to the regression, leading to potential discrepancies in ECS estimates. We identify 32 alternative data processing pathways, varying by differences in global mean weighting, net radiative flux variable, anomaly calculation method, and linear regression fit. Using 44 CMIP6 models, we systematically assess the impact of these choices on ECS estimates and calculate uncertainty ranges using two bootstrap approaches. While the inter-model ECS range is insensitive to the data processing pathway, individual outlier models exhibit notable differences. Approximating a model's native grid cell area (if irregular) with cosine of the latitude can decrease the ECS by 11 %, the choice of N-variable can change the ECS by 6 %, and some anomaly calculation methods can introduce spurious temporal correlations in the processed data. Beyond data processing choices, we also evaluate an alternative linear regression method – total least squares (TLS) – which has a more statistically robust basis than OLS. However, for consistency with previous literature, and given TLS may reduce the ECS compared to OLS (by up to 24 %), thereby making a known bias in the Gregory method worse, we do not feel there is sufficient clarity to recommend a transition to TLS in all cases. To improve reproducibility and comparability in future studies, we recommend a standardised Gregory method: weighting the global mean by cell area, using the top of the atmosphere (as opposed to the top of model) N-variable, and calculating anomalies by first applying a rolling average to the preindustrial control timeseries then subtracting from the raw CO 2 quadrupling experiment. This approach accounts for model drift while reducing noise in the data to best meet the pre-conditions of the linear regression. While CMIP6 results of the multi-model mean ECS appear insensitive to these processing choices, similar assumptions may not hold for CMIP7, underscoring the need for standardised data preparation in future climate sensitivity assessments.

Geosciences↗

Thermodynamic Calculations of Hydrogen-Oxygen Detonation Parameters for Various Initial Pressures

Composition, temperature, pressure and density behind a stable detonation wave and its propagation rate have been calculated for seven hydrogen-oxygen mixture at 1, 5, 25 and 100 atm initial pressure, and at an initial temperature of 40C. For stoichiometric mixtures that calculations also include an initial temperature of 200C. According to these calculations the detonation velocities of hydrogen-oxygen mixtures increase with increasing initial pressure, but decrease slightly when the initial temperature is raised from 40 to 200 C. The calculated detonation velocities agree satisfactorily with values determined experimentally. These values will be published in the near future.

Bollinger, Loren E.↗

A computer program for the calculation of laminar and turbulent boundary layer flows

The results are presented of a study to produce a computer program to calculate laminar and turbulent boundary layer flows. The program is capable of calculating the following types of flow: (1) incompressible or compressible, (2) two dimensional or axisymmetric, and (3) flows with significant transverse curvature. Also, the program can handle a large variety of boundary conditions, such as blowing or suction, arbitrary temperature distributions and arbitrary wall heat fluxes. The program has been specialized to the calculation of equilibrium air flows and all of the thermodynamic and transport properties used are for air. For the turbulent transport properties, the eddy viscosity approach has been used. Although the eddy viscosity models are semi-empirical, the model employed in the program has corrections for pressure gradients, suction and blowing and compressibility. The basic method of approach is to put the equations of motion into a finite difference form and then solve them by use of a digital computer. The program is written in FORTRAN 4 and requires small amounts of computer time on most scientific machines. For example, most laminar flows can be calculated in less than one minute of machine time, while turbulent flows usually require three or four minutes.

Dwyer, H. A.↗

Calculation of quasi-static helium triplet diffuse line profiles

Calculated spectral line profiles (intensity distributions) of the helium triplet diffuse series were obtained using the quasi-static approximation for ions and electrons. In these calculations, Doppler broadening, although negligible in most of the cases, was included as a device to avoid singularities. Plots and tabulations of the calculated profiles are presented, in addition to a discussion of the computational procedure and the validity of the calculations.

Scott, C. D.↗

FORTRAN 4 computer program for calculation of thermodynamic and transport properties of complex chemical systems

A FORTRAN IV computer program for the calculation of the thermodynamic and transport properties of complex mixtures is described. The program has the capability of performing calculations such as:(1) chemical equilibrium for assigned thermodynamic states, (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. Condensed species, as well as gaseous species, are considered in the thermodynamic calculation; but only the gaseous species are considered in the transport calculations.

Svehla, R. A.↗

Computer Programs for Calculating and Plotting the Stability Characteristics of a Balloon Tethered in a Wind

Computer programs for calculating the stability characteristics of a balloon tethered in a steady wind are presented. Equilibrium conditions, characteristic roots, and modal ratios are calculated for a range of discrete values of velocity for a fixed tether-line length. Separate programs are used: (1) to calculate longitudinal stability characteristics, (2) to calculate lateral stability characteristics, (3) to plot the characteristic roots versus velocity, (4) to plot the characteristic roots in root-locus form, (5) to plot the longitudinal modes of motion, and (6) to plot the lateral modes for motion. The basic equations, program listings, and the input and output data for sample cases are presented, with a brief discussion of the overall operation and limitations. The programs are based on a linearized, stability-derivative type of analysis, including balloon aerodynamics, apparent mass, buoyancy effects, and static forces which result from the tether line.

Bennett, R. M.↗

Boundary condition calculation procedures for inviscid supersonic flow fields.

Results are given of a comparative study of numerical procedures for computing solid wall and sharp shock boundary points in supersonic inviscid flow calculations. Thirty different calculation procedures were tested on four sample problems in two dimensional steady flow. A new simple but accurate calculation procedure was developed for solid wall boundary point calculations. The merits and shortcomings of the various procedures are thoroughly discussed.

Abbett, M. J.↗

Semiprecision calculations of electron-hydrogen resonances

Results of a calculation of the lowest (1 S) resonance below the first excitation threshold in electron-hydrogen scattering. This calculation is based on a precision Hylleraas calculation of the resonant wave function, combined with various reasonable physically motivated approximations for the nonresonant continuum. These approximations are basically the exchange- and polarized-orbital approximations. The values obtained, together with previous results obtained for the two higher (3 P and 1 D) resonances, are compared with the previous most accurate calculations, and some differences are noted.

Bhatia, A. K.↗

Effect of the cluster integrals on three particles on the calculated electron density of a hydrogen plasma

The effect of the calculation of the cluster integrals on three particles is analyzed and evaluated for a hydrogen plasma where a pairwise-additive hard sphere-Coulomb potential is assumed. The Mayer cluster integral method was used to calculate the Helmholtz free energy which was then applied to the calculation of the electron number density through an iterative technique using a corrected Saha equation. It is seen that the three particle integrals provide a substantial correction to the calculations in the low energy-high density region of the hydrogen plasma.

Mcintyre, R. G.↗

A computer program for calculation of spectral radiative properties of gas mixtures

A computer code is described whereby calculations of radiative properties of gas mixtures may be made. The program is arranged so that distinct radiative processes for each species are computed in individual subroutines. Provision is made for calculating radiative properties in nonequilibrium situations - separate rotational, vibrational, and electronic temperatures may be used. These features should provide a flexibility not currently available in such programs. The basic equations and the program listing in FORTRAN 4 language are presented. Sample calculations are given for high temperature air and carbon dioxide and are compared to calculations made with previously developed programs.

Nealy, J. E.↗

A method for calculating a real-gas two-dimensional nozzle contour including the effects of gamma

A method for calculating two-dimensional inviscid nozzle contours for a real gas or an ideal gas by the method of characteristics is described. The method consists of a modification of an existing nozzle computer program. The ideal-gas nozzle contour can be calculated for any constant value of gamma. Two methods of calculating the center-line boundary values of the Mach number in the throat region are also presented. The use of these three methods of calculating the center-line Mach number distribution in the throat region can change the distance from the throat to the inflection point by a factor of 2.5. A user's guide is presented for input to the computer program for both the two-dimensional and axisymmetric nozzle contours.

Johnson, C. B.↗

Calculation of arbitrary-order diffraction efficiencies of thick gratings with arbitrary grating shape

A method for calculating arbitrary-order diffraction efficiencies of thick, lossless transmission gratings with arbitrary periodic grating shapes has been developed. A Fourier-series representation of the grating is employed, along with a coupled-mode theory of diffraction. For illustration, numerical values of the diffraction efficiencies at the first three Bragg angles are calculated for sinusoidal, square-wave, triangular, and saw-tooth gratings. Numerical results for the same grating shapes with the same parameters are also calculated for comparison, by extending Burckhardt's numerical method for analyzing thick sinusoidal gratings. The comparison shows that the coupled-mode theory provides results with relative computational ease and results that are in agreement with calculations obtained by extending the more-rigorous Burckhardt theory to nonsinusoidal grating shapes and to higher-order Bragg angles.

Su, S. F.↗