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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

Basic advances in the finite-volume method for transonic potential flow calculations

The finite-volume method of Jameson and Caughey provides a framework within which it is possible to calculate transonic potential flows about essentially arbitrary geometrical configurations. Improvements designed to increase the accuracy of the basic scheme and its consistency in the far field will be described. These include the incorporation of an artificial viscosity which maintains the formal second-order accuracy of the scheme in supersonic zones, and a modification of the flux balances to allow the free-stream conditions to satisfy the difference equations identically. Results of calculations illustrating the importance of these effects will be presented.

Caughey, D. A.↗
DOE OSTI2026

Calculations of enrichment cascade performance using enrichment probabilities – a new method

A new method for calculating the performance of uranium enrichment cascades is presented. The method assigns a unique “enrichment probability” for each isotope to move up or down from the basic enrichment unit, allowing independent material balance calculations for each isotope. The formulation is much simpler than previous methods, which rely on isotopic ratios, and this method can be used when previous methods fail. This method gives the same results as published cases for 235 U enrichment and also gives good agreement with published data on minor isotopes. Some comparisons with measured data and other calculations are given. One case shows that the maximum 235 U enrichment that can be obtained by enrichment of reprocessed uranium (0.02% 234 U initial) is 82%. Another example shows a large difference in the minor isotopic content of material enriched in batches compared to continuous enrichment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Local-Field Effects in Linear Response Properties within a Polarizable Frozen Density Embedding Method

In this work, we present a polarizable frozen density embedding (FDE) method for calculating polarizabilities of coupled subsystems. The method (FDE-pol) combines a FDE method with an explicit polarization model such that the expensive freeze/thaw cycles can be bypassed, and approximate nonadditive kinetic potentials are avoided by enforcing external orthogonality between the subsystems. To describe the polarization of the frozen environment, we introduce a Hirshfeld partition-based density-dependent method for calculating the atomic polarizabilities of atoms in molecules, which alleviates the need to fit the atomic parameters to a specific system of interest or to a larger general set of molecules. Further, we show that the Hirshfeld partition-based method predicts molecular polarizabilities close to the basis set limit, and thus, a single basis set-dependent scaling parameter can be introduced to improve the agreement against the reference polarizability data. To test the model, we characterized the uncoupled and coupled response of small interacting molecular complexes. Here, the coupled response properties include the perturbation of the frozen system due to the external perturbation which is ignored in the uncoupled response. We show that FDE-pol can accurately reproduce both the exact uncoupled polarizability and the coupled polarizabilities of the supermolecular systems. Using damped response theory, we also demonstrate that the coupled frequency-dependent polarizability can be described by including local field effects. The results emphasize the necessity of including local-field effects for describing the response properties of coupled subsystems, as well as the importance of accurate atomic polarizability models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Magnus method for electronic structure calculations at extreme conditions

We present the application of Magnus based methods to the solution of first order coupled ordinary differential equations in High Energy Density (HED) physics applications. Our focus is on the application to quantum mechanical methods, specifically on the solution of the radial Dirac equation for real and complex energies. HED applications require accurate solutions across a wide range of spatial and energy domains, including regimes where the solutions exhibit pronounced oscillatory behavior. Such cases pose significant computational challenges. We demonstrate that Magnus-based integrators can efficiently and accurately address these challenges. We discuss the implementation of the Magnus method for the solution of the radial Dirac equation, including practical considerations such as the evaluation of matrix exponentials, numerical integration, error estimation, and adaptive step size control. We also discuss the application of these methods to complex energy Green’s function techniques and the efficient approximation of integrals of the solutions relevant to HED electronic structure calculations. Here, we demonstrate the accuracy and robustness of the resulting method in applications to the free-particle case, for which analytic solutions are available for comparison, as well as the challenging case of gold at HED conditions.

general physics↗
NASA NTRS1976

Transonic flow calculations

The development of relaxation methods to calculate transonic flows is discussed. Rather accurate predictions can be made for a number of flows of interest using the transonic potential flow equation, which may be derived from the Euler equations for inviscid compressible flow by introducing the assumption that the flow is irrotational. Once the choice of a mathematical model has been settled, the numerical procedure for actually computing a solution contains two main elements: the construction of a discrete approximation which converges to the solution of the continuous problem in the limit as the mesh width is reduced to zero, and the solution of the resulting set of nonlinear difference equations by a convergent iterative scheme. The choice of an appropriate coordinate system and its influence on the accuracy of the discrete approximation is discussed. Several applications of the general method are described.

Jameson, A.↗
NASA NTRS1944

A Concise Theoretical Method for Profile-Drag Calculation; Advance Report

In this report a method is presented for the calculation of the profile drag of airfoil sections. The method requlres only a knowledge of the theoretical velocity distribution and can be applied readily once this dlstribution is ascertained. Comparison of calculated and experimental drag characteristics for several airfoils shows a satisfactory agreement. Sample calculatlons are included.

Nitzberg, Gerald E.↗
NASA NTRSDate not supplied

A New Method for the Accurate Calculation of Derivatives at Structured Multiblock Grid Singularities

The new Structured Mapping At Reduced dimension Topology elements (SMART) method for the accurate calculation of derivatives at multiblock structured grid block interfaces is presented. In the SMART method, a ’local’ curvilinear mapping is defined at each interface point, giving a consistent multidimensional definition of the derivatives. The resulting system of equations is overdetermined, and a least squares method is used to determine the value of the derivatives in the local coordinate system. In the special case of a nonsingular interface point, the SMART method automatically recovers the spatial differencing stencils used at the interior points in the neighboring grid blocks.

Computational Aeroacoustics↗
DOE OSTI2021

Combined plasma–coil optimization algorithms

Combined plasma–coil optimization approaches for designing stellarators are discussed and a new method for calculating free-boundary equilibria for multiregion relaxed magnetohydrodynmics (MRxMHD) is proposed. Four distinct categories of stellarator optimization, two of which are novel approaches, are the fixed-boundary optimization, the generalized fixed-boundary optimization, the quasi-free-boundary optimization, and the free-boundary (coil) optimization. These are described using the MRxMHD energy functional, the Biot–Savart integral, the coil-penalty functional and the virtual casing integral and their derivatives. The proposed free-boundary equilibrium calculation differs from existing methods in how the boundary-value problem is posed, and for the new approach it seems that there is not an associated energy minimization principle because a non-symmetric functional arises. We propose to solve the weak formulation of this problem using a spectral-Galerkin method, and this will reduce the free-boundary equilibrium calculation to something comparable to a fixed-boundary calculation. In our discussion of combined plasma–coil optimization algorithms, we emphasize the importance of the stability matrix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1990

Mapping transformations for broadband atmospheric radiation calculations

Two methods of mapping the line-by-line absorption coefficient (k) spectrum onto a new variable to produce a set of k coefficients which can be used for accurate and efficient broadband radiative transfer calculations in vertically inhomogeneous, nongray scattering atmospheres are described. These methods are intended for applications for which the less accurate correlated-k method is inadequate. These methods are tested for model atmospheres containing CO2 and H2O, with pressure in the range 0.05-0.9 bar. The results obtained differed by no more than 1 or 2 percent from the line-by-line results if the number of k coefficients was about 100 times less than the number required for the line-by-line calculation. These algorithms can be used for gas mixtures and for a variety of pressure-temperature profiles.

West, Robert↗
NASA NTRS2005

Real-Time Stability Margin Measurements for X-38 Robustness Analysis

A method has been developed for real-time stability margin measurement calculations. The method relies on a tailored-forced excitation targeted to a specific frequency range. Computation of the frequency response is matched to the specific frequencies contained in the excitation. A recursive Fourier transformation is used to make the method compatible with real-time calculation. The method was incorporated into the X-38 nonlinear simulation and applied to an X-38 robustness test. X-38 stability margins were calculated for different variations in aerodynamic and mass properties over the vehicle flight trajectory. The new method showed results comparable to more traditional stability analysis techniques, and at the same time, this new method provided coverage that is more complete and increased efficiency.

Bosworth, John T.↗
NASA NTRS1997

Quantum Chemical Calculations

The current methods of quantum chemical calculations will be reviewed. The accent will be on the accuracy that can be achieved with these methods. The basis set requirements and computer resources for the various methods will be discussed. The utility of the methods will be illustrated with some examples, which include the calculation of accurate bond energies for SiF$_n$ and SiF$_n^+$ and the modeling of chemical data storage.

Bauschlicher, Charles W.↗
DOE OSTI2025

Calculation Of Neutrino Flux

The CONFLUX software framework, Calculation Of Neutrino FLUX, is built with the goal to simplify and standardize the calculation. CONFLUX packages three methods to calculate neutrinos generated from reactor neutrinos or individual beta decays with common nuclear data and beta theories for direct cross-method comparison. The software prepacked the latest nuclear database, including ENDF.B/VIII, JEFF 3.3, and ENSDF, as well as methods to process the uncertainties. It also allows customized nuclear data and beta theories and user generated time dependent reactor models for convenient adjustment of fission products, theoretical corrections.

Zhang, Xianyi [Lawrence Livermore National Laborat↗
NASA NTRS1990

Swept wing ice accretion modeling

An effort to develop a three-dimensional ice accretion modeling method is initiated. This first step toward creation of a complete aircraft icing simulation code builds on previously developed methods for calculating three-dimensional flowfields and particle trajectories combined with a two-dimensional ice accretion calculation along coordinate locations corresponding to streamlines. This work is intended as a demonstration of the types of calculations necessary to predict a three-dimensional ice accretion. Results of calculations using the 3D method for a MS-317 swept wing geometry are projected onto a 2D plane normal to the wing leading edge and compared to 2D results for the same geometry. These results indicate that the flowfield over the surface and the particle trajectories differed for the two calculations. This led to lower collection efficiencies, convective heat transfer coefficients, freezing fractions, and ultimately ice accumulation for the 3D calculation.

Potapczuk, M. G.↗
NASA NTRS1991

Numerical simulation of ice growth on a MS-317 swept wing geometry

An effort to develop a 3-D ice accretion modeling method was initiated. This first step towards creation of a complete aircraft icing simulation code builds on previously developed methods for calculating 3-D flow fields and particle trajectories combined with a 2-D ice accretion calculation along coordinate locations corresponding to streamlines. The types of calculations necessary to predict 3-D ice accretion is demonstrated. Results of calculations using 3-D method for a MS-317 swept wing geometry are projected onto a 2-D plane parallel to the free stream direction and compared to experimental results for the same geometry. It is anticipated that many modifications will be made to this approach, however this effort will lay the groundwork for future modeling efforts. Results indicate that rime ice shapes indicate a difficulty in accurately calculating the ice shape in the runback region.

Potapczuk, M. G.↗
NASA NTRS1991

Numerical simulation of ice growth on a MS-317 swept wing geometry

An effort to develop a 3-D ice accretion modeling method was initiated. This first step towards creation of a complete aircraft icing simulation code builds on previously developed methods for calculating 3-D flow fields and particle trajectories combined with a 2-D ice accretion calculation along coordinate locations corresponding to streamlines. The types of calculations necessary to predict three-dimensional ice accretion is demonstrated. Results of calculations using 3-D method for a MS-317 swept wing geometry are projected onto a 2-D plane parallel to the free stream direction and compared to experimental results for the same geometry. It is anticipated that many modifications will be made to this approach, however, this effort will lay the groundwork for future modeling efforts. Results indicate that rime ice shapes indicate a difficulty in accurately calculating the ice shape in the runback region.

Potapczuk, M. G.↗
NASA NTRS1981

Implicit calculations of transonic flows using monotone methods

Implicit approximate-factorization algorithms have been developed that use monotone methods for the calculation of steady and unsteady transonic flows governed by the small-disturbance-potential equation. These algorithms use the new Engquist-Osher switch in the type-dependent differencing in place of the standard Murman-Cole switch. The resulting algorithms are more stable; hence, calculations can be done more efficiently. For steady flows, the convergence rate is about 35% faster, and for unsteady flows the allowable time step is about 10 times larger. These improvements are achieved with no increase in computer storage and with only minor modifications in codes that use the Murman-Cole switch. Also an implicit algorithm has been developed for the steady full-potential equation in one-dimension, which uses monotone methods.

Goorjian, P. M.↗
DOE OSTI2024

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↗