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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 811 records · Page 45

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DOE OSTI2016

Disentangling nonradiative recombination processes in Ge micro-crystals on Si substrates

We address nonradiative recombination pathways by leveraging surface passivation and dislocation management in μm-scale arrays of Ge crystals grown on deeply patterned Si substrates. The time decay photoluminescence (PL) at cryogenic temperatures discloses carrier lifetimes approaching 45 ns in band-gap engineered Ge micro-crystals. This investigation provides compelling information about the competitive interplay between the radiative band-edge transitions and the trapping of carriers by dislocations and free surfaces. Furthermore, an in-depth analysis of the temperature dependence of the PL, combined with capacitance data and finite difference time domain modeling, demonstrates the effectiveness of GeO{sub 2} in passivating the surface of Ge and thus in enhancing the room temperature PL emission.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Magnetic Field in a Screw Flow with Fluctuations

We consider the influence of fluctuations in a screw flow of a conducting liquid on the effect of magnetic field self-excitation; the solution of this problem is important for experimental realization of a turbulent dynamo. We propose a theoretical approach based on the solution of averaged equations obtained in the limit of a short correlation time. The applicability of this approach is confirmed by direct numerical simulation of the initial equations. We demonstrate the influence of the correlation of fluctuations on the dynamo effect threshold. It is shown that the solution of the mean-field equations differs from the solution based on direct numerical simulation for a finite correlation time. The advantages and disadvantages of the two approaches are estimates, as well as the importance of the discovered difference in the context of problems of magnetic field self-excitation. The influence of helicity and intermittency on the type of the solution is considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

(U) A General-Purpose Code for Correlated Sampling Using Batch Statistics with MCNP6 for Fixed-Source Problems

Correlated sampling can be used to reduce the uncertainty of a difference of tallies by taking advantage of the negative covariance term in the sandwich formula. Booth first showed how correlated sampling can be applied with batch statistics using MCNP’s tally fluctuation chart (TFC) to reduce the uncertainty of a difference of tallies in fixed-source problems. Booth presented a problem in which a 1273% uncertainty in a difference was reduced to 8% by accounting for correlations. Researchers He and Su recently studied correlated sampling using the TFC in MCNP version 5. They determined that the code did not print enough digits in the TFC tally means for accurate batch statistics in some cases. After modifying the source code, they concluded that “correlated sampling can yield a standard deviation of about one magnitude smaller than that predicted by the direct, un-correlated simulation when the changes in system response are small (say about 1%), which is equivalent to saving in CPU time by a factor of 100. Such saving [sic] becomes less significant as the change in system response becomes larger.” He and Su provided the formulas needed to apply batch statistics to compute the correlated uncertainty of a difference of tallies. In this report, we follow up on their work by providing the formulas needed to apply batch statistics to compute the correlated uncertainty of a ratio of tallies and of a difference of two tallies divided by a third tally. We extend these formulas to differences and ratios of ratios. These formulas are applied to reduce the uncertainty associated with calculating a relative sensitivity. He and Su did not investigate the accuracy of their correlated sampling uncertainty estimates. We use their test problems and evaluate the accuracy of the uncertainty estimates by comparing with results obtained from random sampling, and, in simple cases, with theoretical values of the “exact” uncertainties. We find that the uncertainties obtained from batch statistics are accurate as long as at least 100 batches are used. We present a new computer code, COSUBS (COrrelated Sampling Using Batch Statistics), that reads MCNP6 TFCs and applies correlated sampling using batch statistics for the tally combinations that the user specifies. COSUBS is a very general tool that compares all TFCs for a base case and one or two perturbed cases. It computes uncertainties for ratios if given only a base case. This report is organized as follows. The equations to apply batch statistics to the difference of random tallies are reviewed in Sec. II. Section III presents the equations for applying batch statistics to a ratio of random tallies; this is useful for computing relative sensitivities using a one-sided finite difference and the relative sensitivity using the differential operator method. Section IV presents the equations for applying batch statistics to a difference of two random tallies divided by a third; this is useful for computing a relative sensitivities using a central difference. Section V presents the equations for applying batch statistics to a difference of two ratios with four random tallies. Section VI presents the equations for applying batch statistics to a one-sided finite difference estimate of the relative sensitivity of a ratio (this uses four random tallies). Section VII presents the equations for applying batch statistics to a central difference estimate of the relative sensitivity of a ratio (this uses six random tallies). Section VIII presents the equations for applying batch statistics to a sum of random tallies. Section IX discusses how to apply batch statistics using MCNP6. Section X presents COSUBS, describing its command-line options and logic. Sections XI through XVI present numerical results for various test problems. Section XVII is a summary and conclusions. Appendix A derives the theoretical Monte Carlo tally variance given certain assumptions; these variances are used to verify the batch statistics for some of the problems. Appendix B lists the MCNP6 input for the unperturbed example problem. Appendix C presents modifications made to MCNP6.3 to support this work.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1986

Implicit solution methods in computational fluid dynamics

A class of implicit finite difference schemes of the Beam and Warming approximate factorization type will be addressed. The development and analysis of various aspects of this class of schemes will be given along with the motivations behind many of the choices. Various acceleration and efficiency modifications such as matrix reduction, diagonalization and flux split schemes will be presented. The methods are demonstrated in fully vectorized codes for a CRAY type architecture. The emphasis will be on the Euler equations in generalized coordinates.

Pulliam, Thomas H.↗

NASA NTRS1991

A general purpose nonlinear rigid body mass finite element for application to rotary wing dynamics

The Second Generation Comprehensive Helicopter Analysis System employs the present formulation of the general-purpose nonlinear rigid body mass finite element, which represents the hub masses, blade tip masses, and pendulum vibration absorbers. The rigid body mass element has six degrees of freedom, and accounts for gravitational as well as dynamic effects. A consequence of deriving the element's equations from various physical principles is that, prior to the transformation which couples the rigid body mass element to the rotor blade finite element, the forces obtained for each element are fundamentally different; this is true notwithstanding the degrees-of-freedom of each element are parameterized using the same coordinates.

Hamilton, B. K.↗

NASA NTRS2006

Simulations of Hurricane Katrina (2005) with the 0.125 degree finite-volume General Circulation Model on the NASA Columbia Supercomputer

Hurricane Katrina was the sixth most intense hurricane in the Atlantic. Katrina's forecast poses major challenges, the most important of which is its rapid intensification. Hurricane intensity forecast with General Circulation Models (GCMs) is difficult because of their coarse resolution. In this article, six 5-day simulations with the ultra-high resolution finite-volume GCM are conducted on the NASA Columbia supercomputer to show the effects of increased resolution on the intensity predictions of Katrina. It is found that the 0.125 degree runs give comparable tracks to the 0.25 degree, but provide better intensity forecasts, bringing the center pressure much closer to observations with differences of only plus or minus 12 hPa. In the runs initialized at 1200 UTC 25 AUG, the 0.125 degree simulates a more realistic intensification rate and better near-eye wind distributions. Moreover, the first global 0.125 degree simulation without convection parameterization (CP) produces even better intensity evolution and near-eye winds than the control run with CP.

Shen, B.-W.↗

DOE OSTI2021

A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study

We investigate the viability of the phaseless finite-temperature auxiliary-field quantum Monte Carlo (ph-FT-AFQMC) method for ab initio systems using the uniform electron gas as a model. Through comparisons with exact results and FT coupled cluster theory, we find that ph-FT-AFQMC is sufficiently accurate at high to intermediate electronic densities. We show, both analytically and numerically, that the phaseless constraint at FT is fundamentally different from its zero-temperature counterpart (i.e., ph-ZT-AFQMC), and generally, one should not expect ph-FT-AFQMC to agree with ph-ZT-AFQMC in the low-temperature limit. With an efficient implementation, we are able to compare exchange-correlation energies to the existing results in the thermodynamic limit and find that the existing parameterizations are highly accurate. In particular, we found that ph-FT-AFQMC exchange-correlation energies are in better agreement with a known parameterization than is restricted path-integral MC in the regime of Θ ≤ 0.5 and rs ≤ 2, which highlights the strength of ph-FT-AFQMC.

Lee, Joonho (ORCID:0000000296671081)↗

DOE OSTI2024

Modeling prebiotic chemistries with quantum accuracy at classical costs

Molecular Dynamics (MD) simulations using classical force-fields are commonly employed in numerous scientific investigations. However, many natural processes involve bond breaking and quantum forces. This complexity is compounded by the presence of multiple competing length and timescales. For example, accurately modeling the thermodynamics and dynamics of a chemical reaction requires accounting for the concerted movements of numerous solvent molecules and ions with their own fast or slow timescales. While widely used static Density Functional Theory (DFT) calculations at 0 temperature can be beneficial for such investigations, they do not account for dynamics, and lack precision in describing the molecular environments. They particularly fail at correct, rigorous treatments of finite-temperature fluctuations, and thus generalization to experimentally relevant conditions. In PNAS Benayad et al develop a scalable, generalizable approach for designing Neural Network Potentials (NNPs) that can handle chemical reactivity in solvated systems with quantum accuracy at classical costs. Specifically, they study phosphoester bond formation and rupture, which is fundamentally relevant to the Phosphorus-Oxygen bond formation central to life, and especially for the RNA world hypothesis. The framework developed here has the potential to generalize to different chemical reactions of energy and biological relevance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Study of recirculating liquid fuel in a 1D critical stationary system

Several studies have been conducted to investigate the physics of liquid fuel reactors, showing also applications with molten salts. A liquid nuclear fuel implies changes in the neutron balance equation to take into account the precursors' displacement and the emission of delayed neutrons in a different position than at the original fission. This requires to upgrade the computer codes normally used to calculate nuclear reactors using only solid fuel. In this work, we revisit a simple problem with liquid fuel, which is proposed for the verification of the numerical solutions obtained by advanced computer codes. This problem studies criticality with constant coefficients, thus neglecting thermal feedback. We elaborate on the analytical solution of the problem, deriving also a generalized eigenvalue problem by finite-volume integration over the cells of a discretized mesh to study the evolution of the dominance ratio with fuel velocity. Finally, we investigate the influence of the fuel velocity on the reactivity of the system. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1982

Accurate numerical solution of compressible, linear stability equations

The present investigation is concerned with a fourth order accurate finite difference method and its application to the study of the temporal and spatial stability of the three-dimensional compressible boundary layer flow on a swept wing. This method belongs to the class of compact two-point difference schemes discussed by White (1974) and Keller (1974). The method was apparently first used for solving the two-dimensional boundary layer equations. Attention is given to the governing equations, the solution technique, and the search for eigenvalues. A general purpose subroutine is employed for solving a block tridiagonal system of equations. The computer time can be reduced significantly by exploiting the special structure of two matrices.

Malik, M. R.↗

NASA NTRS1992

Analytical formulation of optimum rotor interdisciplinary design with a three-dimensional wake

An analytical formulation of optimum rotor interdisciplinary design is presented. A finite-state aeroelastic rotor model, coupling generalized dynamic wake with blade finite elements, is applied to perform the optimum rotor blade design for improved aerodynamic performance and vehicle vibration, while a feasible direction nonlinear optimizer, CONMIN, provides the optimization algorithm. The approach features a systematic rotor aeroelastic model which offers an efficient analytical tool, and retains necessary aerodynamic and blade dynamic building blocks for a sufficient rotor dynamic response analysis. The formulation is well suited for an efficient design sensitivity computation without resorting to finite difference, and thus provides a practical design tool. The results show improved rotor aerodynamic performance and reduced hub vibratory loads for the optimized blade as compared to the advanced rotor of reference design.

He, Chengjian↗

NASA NTRS1995

Simulation of rotor blade element turbulence

A piloted, motion-based simulation of Sikorsky's Black Hawk helicopter was used as a platform for the investigation of rotorcraft responses to vertical turbulence. By using an innovative temporal and geometrical distribution algorithm that preserved the statistical characteristics of the turbulence over the rotor disc, stochastic velocity components were applied at each of twenty blade-element stations. This model was implemented on NASA Ames' Vertical Motion Simulator (VMS), and ten test pilots were used to establish that the model created realistic cues. The objectives of this research included the establishment of a simulation-technology basis for future investigation into real-time turbulence modeling. This goal was achieved; our extensive additions to the rotor model added less than a 10 percent computational overhead. Using a VAX 9000 computer the entire simulation required a cycle time of less than 12 msec. Pilot opinion during this simulation was generally quite favorable. For low speed flight the consensus was that SORBET (acronym for title) was better than the conventional body-fixed model, which was used for comparison purposes, and was determined to be too violent (like a washboard). For high speed flight the pilots could not identify differences between these models. These opinions were something of a surprise because only the vertical turbulence component on the rotor system was implemented in SORBET. Because of the finite-element distribution of the inputs, induced outputs were observed in all translational and rotational axes. Extensive post-simulation spectral analyses of the SORBET model suggest that proper rotorcraft turbulence modeling requires that vertical atmospheric disturbances not be superimposed at the vehicle center of gravity but, rather, be input into the rotor system, where the rotor-to-body transfer function severely attenuates high frequency rotorcraft responses.

Mcfarland, R. E.↗

DOE OSTI2016

Method and system employing finite state machine modeling to identify one of a plurality of different electric load types

A system is for a plurality of different electric load types. The system includes a plurality of sensors structured to sense a voltage signal and a current signal for each of the different electric loads; and a processor. The processor acquires a voltage and current waveform from the sensors for a corresponding one of the different electric load types; calculates a power or current RMS profile of the waveform; quantizes the power or current RMS profile into a set of quantized state-values; evaluates a state-duration for each of the quantized state-values; evaluates a plurality of state-types based on the power or current RMS profile and the quantized state-values; generates a state-sequence that describes a corresponding finite state machine model of a generalized load start-up or transient profile for the corresponding electric load type; and identifies the corresponding electric load type.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Orbital spectrum analysis of non-axisymmetric perturbations of the guiding-center particle motion in axisymmetric equilibria

The presence of non-axisymmetric perturbations in an axisymmetric magnetic field equilibrium renders the Guiding Center (GC) particle motion non-integrable and may result in particle, energy, and momentum redistribution, due to resonance mechanisms. We analyse these perturbations in terms of their spectrum, as observed by the particles in the frame of unperturbed GC motion. We calculate semi-analytically the exact locations and strength of resonant spectral components of multiple perturbations. The presented Orbital Spectrum Analysis method is based on an exact Action-Angle transform that fully takes into account Finite Orbit Width effects. The method provides insight into the particle dynamics and enables the prediction of the effect of any perturbation to all different types of particles and orbits in a given, analytically or numerically calculated, axisymmetric equilibrium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Reconstructing the spatial structure of quantum correlations in materials

Quantum correlations are a fundamental property of quantum many-body states. Yet they remain experimentally elusive, hindering certification of genuine quantum behavior, especially in quantum materials. Here we show that the momentum-dependent dynamical susceptibility measured via inelastic neutron scattering enables the systematic reconstruction of a general family of quantum correlation functions, which express the degree of quantum coherence in the fluctuations of two spins at an arbitrary mutual distance. Using neutron scattering data for the compound KCuF 3 —a system of weakly coupled S = 1 / 2 Heisenberg chains—and numerically exact quantum Monte Carlo data, we show that quantum correlations possess a radically different spatial structure with respect to conventional correlations. Indeed, they exhibit a different emergent length scale—the quantum coherence length—which is finite at any finite temperature (including when long-range magnetic order develops). Moreover, we show theoretically that coupled Heisenberg spin chains exhibit a form of quantum monogamy, with a trade-off between quantum correlations along and transverse to the spin chains. These results highlight real-space quantum correlators as an informative, model-independent means of probing the underlying quantum state of real quantum materials. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗

DOE OSTI2016

EFFECT OF FINITE LARMOR RADIUS CORRECTIONS ON THE THERMAL INSTABILITY OF THERMALLY CONDUCTING VISCOUS PLASMA WITH HALL CURRENT AND ELECTRON INERTIA

The thermal instability of an infinite homogeneous, thermally conducting, and rotating plasma, incorporating finite electrical resistivity, finite electron inertia, and an arbitrary radiative heat-loss function in the presence of finite Larmor radius corrections and Hall current, has been studied. Analysis has been made with the help of linearized magnetohydrodynamics (MHD) equations. A general dispersion relation is obtained using the normal mode analysis method, and the dispersion relation is discussed for longitudinal propagation and transverse propagation separately. The dispersion relation has been solved numerically to obtain the dependence of the growth rate on the various parameters involved. The conditions of modified thermal instability and stability are discussed in the different cases of interest.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1987

Further generalization of an equivalent plate representation for aircraft structural analysis

Recent developments from a continuing effort to provide an equivalent plate representation for aircraft structural analysis are described. Previous work provided an equivalent plate analysis formulation that is capable of modeling aircraft wing structures with a general planform such as cranked wing boxes. However, the modeling is restricted to representing wing boxes having symmetric cross sections. Further developments, which are described, allow modeling of wing cross sections having asymmetries that can arise from airfoil camber or from thicknesses being different in the upper and lower cover skins. An implementation of thermal loadings, which are described as temperature distributions over the planform of the cover skins, has been included. Spring supports have been added to provide for a more general set of boundary conditions. Numerical results are presented to assess the effect of wing camber on the static and dynamic response of an example wing structure under pressure and thermal loading. These results are compared with results from a finite element analysis program to indicate how well a cambered wing box can be represented with an equivalent plate formulation.

Giles, Gary L.↗

NASA NTRS1987

Further generalization of an equivalent plate representation for aircraft structural analysis

Recent developments from a continuing effort to provide an equivalent plate representation for aircraft structural analysis are described. Previous work provided an equivalent plate analysis formulation that is capable of modeling aircraft wing structures with a general planform such as cranked wing boxes. However, the modeling is restricted to representing wing boxes having symmetric cross sections. Further developments, which are described in this paper, allow modeling of wing cross section having asymmetries that can arise from airfoil camber or from thicknesses being different in the upper and lower cover skins. An implementation of thermal loadings, which are described as temperature distributions over the planform of the cover skins, has been included. Spring supports have been added to provide for a more general set of boundary conditions. Numerical results are presented to assess the effect of wing camber on the static and dynamic response of an example wing structure under pressure and thermal loading. These results are compared with results from a finite element analysis program to indicate how well a cambered wing box can be represented with an equivalent plate formulation.

Giles, Gary L.↗