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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer

Herein we propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermitian operator. Given parametrized ansatz circuits representing eigenstates, qOMM implements quantum circuits to represent the objective function in the orbital minimization method and adopts a classical optimizer to minimize the objective function with respect to the parameters in ansatz circuits. The objective function has an orthogonality constraint implicitly embedded, which allows qOMM to apply a different ansatz circuit to each input reference state. We carry out numerical simulations that seek to find excited states of H 2 , LiH, and a toy model consisting of four hydrogen atoms arranged in a square lattice in the STO-3G basis with UCCSD ansatz circuits. Comparing the numerical results with existing excited states methods, qOMM is less prone to getting stuck in local minima and can achieve convergence with more shallow ansatz circuits.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1990

An approximate method for the calculation of nonequilibrium radiative heat transfer

A simplified method for the calculation of radiative heat transfer in hypersonic reentry flows where local thermal nonequilibrium (LTNE) conditions exist is presented. This method has been incorporated into the computer code RADMC (RADiation/Modified Corrections), which utilizes an approximate 'two-state' model of the electronic levels of atoms and molecules in the determination of the populations of the excited states for both LTNE and local thermal equilibrium (LTE) conditions for each of the relevant chemical species. The population data are used to calculate a correction factor to the radiative cross sections in an eight-step nongray radiative heat-transfer model. Results have been obtained for various points along the proposed trajectory of the Aeroassist Flight Experiment and the Fire II trajectory, and compared with results obtained for the same flowfields from the NEQAIR radiative heat-transfer code.

Greendyke, Robert B.↗
DOE OSTI2022

Evaluating fast methods for static polarizabilities on extended conjugated oligomers

Given the importance of accurate polarizability calculations to many chemical applications, coupled with the need for efficiency when calculating the properties of sets of molecules or large oligomers, we present a benchmark study examining possible calculation methods for polarizable materials. We first investigate the accuracy of the additive model used in GFN2, a highly-efficient semi-empirical tight-binding method, and the D4 dispersion model, comparing its predicted additive polarizabilities to ωB97XD results for a subset of PubChemQC and a compiled benchmark set of molecules spanning polarizabilities from approximately 3 Å 3 to 600 Å 3 , with some compounds in the range of approximately 1200–1400 Å 3 . Although we find additive GFN2 polarizabilities, and thus D4, to have large errors with polarizability calculations on large conjugated oligomers, it would appear an empirical quadratic correction can largely remedy this. We also compare the accuracy of DFT polarizability calculations run using basis sets of varying size and level of augmentation, determining that a non-augmented basis set may be used for large, highly polarizable species in conjunction with a linear correction factor to achieve accuracy extremely close to that of aug-cc-pVTZ.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Neutron diffusion calculation in heterogeneous geometry based on local/global iteration using proper orthogonal decomposition

This study newly proposes a heterogeneous core calculation method based on local/global iteration using proper orthogonal decomposition (POD). By using the singular value decomposition (SVD) and the low-rank approximation, appropriate POD bases for expanding the neutron flux can be obtained from snapshot data of the neutron flux obtained by fine mesh calculations. By projection using the POD bases, the dimension of the target equation (e.g., discretized neutron diffusion equation) can be dramatically reduced. In the proposed method, POD is effectively applied to each single assembly calculation (local calculation). Furthermore, using the local/global iteration, the effective neutron multiplication factor and the neutron flux distribution in the whole core geometry can be obtained by combining the numerical results of the local calculation for each fuel assembly and the global calculation for the whole core. As a feasibility study, the proposed method is applied to a one-dimensional heterogeneous core analysis, and the accuracy is investigated by changing the total number of POD bases. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1992

Experimental results on a wall interference correction method with interface measurements

A wall interference assessment and correction method for subsonic two-dimensional wind tunnel testing is presented. This method calculates a pressure coefficient and angle of attack correction based on velocity measurements on interfaces inside of the wind tunnel. A mathematical representation of the test article is not required. An experimental verification of the suggested technique is given. A NACA 0012 airfoil is tested at a Mach number of 0.70 and at two different angles of attack. Calculated blockage corrections show reasonable agreement with results based on Hackett's method. Corrected surface pressures compare favorably to free-air flow field data if the tunnel flow field is subsonic. The present wall interference correction method can be applied to transonic tunnel flow fields with some restrictions. Errors are estimated and it is shown that the expected error in calculating the pressure coefficient correction on the model surface is in the order of the error of pressure coefficient measurement on interfaces. Necessary testing equipment in existing tunnels can easily be modified if the present method is applied.

Lo, C. F.↗
NASA NTRS1981

Separation behavior of boundary layers on three-dimensional wings

An inverse boundary layer procedure for calculating separated, turbulent boundary layers at infinitely long, crabbing wing was developed. The procedure was developed for calculating three dimensional, incompressible turbulent boundary layers was expanded to adiabatic, compressible flows. Example calculations with transsonic wings were made including viscose effects. In this case an approximated calculation method described for areas of separated, turbulent boundary layers, permitting calculation of this displacement thickness. The laminar boundary layer development was calculated with inclined ellipsoids.

Stock, H. W.↗
NASA NTRS2008

SEE Rate Estimation: Model Complexity and Data Requirements

Statistical Methods outlined in [Ladbury, TNS20071 can be generalized for Monte Carlo Rate Calculation Methods Two Monte Carlo Approaches: a) Rate based on vendor-supplied (or reverse-engineered) model SEE testing and statistical analysis performed to validate model; b) Rate calculated based on model fit to SEE data Statistical analysis very similar to case for CREME96. Information Theory allows simultaneous consideration of multiple models with different complexities: a) Model with lowest AIC usually has greatest predictive power; b) Model averaging using AIC weights may give better performance if several models have similar good performance; and c) Rates can be bounded for a given confidence level over multiple models, as well as over the parameter space of a model.

Ladbury, Ray↗
NASA NTRS1991

An iterative method for obtaining the optimum lightning location on a spherical surface

A brief introduction to the basic principles of an eigen method used to obtain the optimum source location of lightning is presented. The location of the optimum source is obtained by using multiple direction finders (DF's) on a spherical surface. An improvement of this method, which takes the distance of source-DF's as a constant, is presented. It is pointed out that using a weight factor of signal strength is not the most ideal method because of the inexact inverse signal strength-distance relation and the inaccurate signal amplitude. An iterative calculation method is presented using the distance from the source to the DF as a weight factor. This improved method has higher accuracy and needs only a little more calculation time. Some computer simulations for a 4DF system are presented to show the improvement of location through use of the iterative method.

Chao, Gao↗
DOE OSTI2024

Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO2

VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase, characterized by V–V dimerized structures, to a metallic rutile (R) phase above 340 K. This transition is accompanied by a magnetic change: the M1 phase exhibits a non-magnetic spin-singlet state, while the R phase exhibits a state with local magnetic moments. Simultaneous simulation of the structural, electric, and magnetic properties of this compound is of fundamental importance, but the M1 phase alone has posed a significant challenge to the density functional theory (DFT). In this study, we show none of the commonly used DFT functionals, including those combined with on-site Hubbard U to treat 3d electrons better, can accurately predict the V–V dimer length. The spin-restricted method tends to overestimate the strength of the V–V bonds, resulting in a small V–V bond length. Conversely, the spin-symmetry-breaking method exhibits the opposite trends. Each of these two bond-calculation methods underscores one of the two contentious mechanisms, i.e., Peierls lattice distortion or Mott localization due to electron–electron repulsion, involved in the metal–insulator transition in VO2. To elucidate the challenges encountered in DFT, we also employ an effective Hamiltonian that integrates one-dimensional magnetic sites, thereby revealing the inherent difficulties linked with the DFT computations.

Chemistry↗
NASA NTRS1985

Predictions of transonic separated flow with an eddy-viscosity/Reynolds-shear-stress closure model

In previous work, a new turbulence-closure model was specifically developed for two-dimensional turbulent boundary layers subjected to strong, adverse-pressure gradients and the attendant separation. This closure model was shown to perform well, but the inverse, boundary-layer calculations used in evaluating the model were not truly predictive since the mass-flux parameter distribution obtained from the experimental data had to be specified. The objective of this study was to evaluate this closure model for a series of strong, transonic, inviscid-viscous interactions with varying degrees of separation using a fully predictive calculation method based on the Reynolds-averaged, Navier-Stokes equations. Calculated results are compared with experimental results and are shown to be in excellent agreement, even for the interactions with massive separation. This closure model has the very favorable property of requiring little more computational effort than equilibrium, algebraic models.

Johnson, D. A.↗
NASA NTRS1992

Calculating Pressures In Electrochemical Cells

Initial pressure and void volume strongly affect subsequent dependence of pressure on temperature. Semiempirical method calculates operating conditions in electrochemical storage cells equipped with pressure-relief vents. Used to design cells to discharge safely and completely. Conceived for Li/SOCI2 cells, method applicable to other electrochemical cells.

Lutwack, Ralph↗
NASA NTRS2001

Calculation of the Scattering Amplitude Without Partial Wave Expansion

Two developments in the direct calculation of the angular differential scattering amplitude have been implemented: (a) The integral expansion of the scattering amplitude is simplified by analytically integration over the azimuthal angle. (b) The resulting integral as a function of scattering angle is calculated by using the numerically generated wave function from a finite element method calculation. Results for electron-hydrogen scattering in the static approximation will be shown to be as accurate as a partial wave expansion with as many l's as is necessary for convergence at the incident energy being calculated.

Shertzer, J.↗
DOE OSTI2022

Analysis of SCALE Criticality and Sensitivity Calculations for Reflected HEU Cylinders [Abstract]

The SCALE code package offers several nuclear data libraries to support Monte Carlo (MC) transport, as well as MC-based derivation of $\kappa$ eff sensitivity and uncertainty (S/U) data. The CSAS sequence using the KENO MC code can utilize continuous-energy (CE) cross sections, or pre-generated multigroup (MG) cross section libraries. The use of MG libraries introduces bias into calculations in exchange for faster transport solutions. The TSUNAMI-3D sequence also utilizes KENO MC calculations. TSUNAMI-3D has two CE calculational methods: the Iterated Fission Probability (IFP) method, and the Contribution-Linked eigenvalue sensitivity/Uncertainty estimation via Tracklength importance CHaracterization (CLUTCH) method. Previous work has shown poor agreement between CLUTCH and confirmatory direct perturbation calculations in specific applications, e.g., fissionable and polyethylene reflectors

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1993

Structure and thermochemistry of ClO2 radicals

The structure of ClO2 has been calculated for the X 2A-double prime ground state using unrestricted Hartree-Fock (UHF), unrestricted second-order Moller-Plesset perturbation (UMP2), configuration interaction employing single and double excitation (CISD), and quadratic configuration interaction (QCI) ab initio molecular orbital methods. Calculations using UMP2 and CISD wave functions predict a ClO bond length of 1.728 +/- 0.01 A. The single-configuration-based QCI in the singles and doubles space with perturbation inclusion of triple substitutions, denoted QCISD(T), yield a ClO bond length of 2.205 A. The QCI results are consistent with results of Jensen (1990) who showed that the ClO bond length is 2.181 A using annihilated self-consistent methods (AUMP2). The thermochemistry of ClO2 radical has been calculated using MP2 and QCI methods employing an isodesmic scheme. Our scheme predicts the heat of formation for ClO2 at 0 K to be 24.6 +/- 2 kcal/mol.

Francisco, J. S.↗
NASA NTRS1992

A robust quasi-simultaneous interaction method for a full potential flow with a boundary layer with application to wing/body configurations

The MATRICS flow solver calculates the inviscid transonic potential flow about a wing/body semi-configuration. At present, work is in progress to extend MATRICS to take viscous effects into account through coupling with a boundary layer solver. This solver, MATRICS-V, is based on robust calculation methods for the boundary layer, the outer wing flow and their interaction. MATRICS-V is intended for (inverse) design purposes. The boundary layer and wake are based on an integral formulation of the unsteady first order boundary layer equations, the inviscid method is the existing MATRICS potential flow solver, and the interaction algorithm is of the quasi-simultaneous type. The paper gives a progress report on the coupled potential-flow boundary-layer method for transonic wing/body configurations.

Vanderwees, A. J.↗