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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Absence of quantization in the circular photogalvanic effect in disordered chiral Weyl semimetals

The circularly polarized photogalvanic effect (CPGE) is studied in chiral Weyl semimetals with short-range quenched disorder. Without disorder, the topological properties of chiral Weyl semimetals lead to quantization of the CPGE, which is a second-order optical response. Furthermore, using a combination of diagrammatic perturbation theory in the continuum and exact numerical calculations via the kernel polynomial method on a lattice model, we show that disorder perturbatively destabilizes the quantization of the CPGE.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Score-based denoising for atomic structure identification

We propose an effective method for removing thermal vibrations that complicate the task of analyzing complex dynamics in atomistic simulation of condensed matter. Our method iteratively subtracts thermal noises or perturbations in atomic positions using a denoising score function trained on synthetically noised but otherwise perfect crystal lattices. The resulting denoised structures clearly reveal underlying crystal order while retaining disorder associated with crystal defects. Purely geometric, agnostic to interatomic potentials, and trained without inputs from explicit simulations, our denoiser can be applied to simulation data generated from vastly different interatomic interactions. The denoiser is shown to improve existing classification methods, such as common neighbor analysis and polyhedral template matching, reaching perfect classification accuracy on a recent benchmark dataset of thermally perturbed structures up to the melting point. Demonstrated here in a wide variety of atomistic simulation contexts, the denoiser is general, robust, and readily extendable to delineate order from disorder in structurally and chemically complex materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations

The focal-point approximation can be used to estimate a high-accuracy, slow quantum chemistry computation by combining several lower-accuracy, faster computations. We examine the performance of focal-point methods by combining second-order Møller–Plesset perturbation theory (MP2) with coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] for the calculation of harmonic frequencies and that of fundamental frequencies using second-order vibrational perturbation theory (VPT2). In contrast to standard CCSD(T), the focal-point CCSD(T) method approaches the complete basis set (CBS) limit with only triple-ζ basis sets for the coupled-cluster portion of the computation. The predicted harmonic and fundamental frequencies were compared with the experimental values for a set of 20 molecules containing up to six atoms. Here, the focal-point method combining CCSD(T)/aug-cc-pV(T + d)Z with CBS-extrapolated MP2 has mean absolute errors vs experiment of only 7.3 cm −1 for the fundamental frequencies, which are essentially the same as the mean absolute error for CCSD(T) extrapolated to the CBS limit using the aug-cc-pV(Q + d)Z and aug-cc-pV(5 + d)Z basis sets. However, for H 2 O, the focal-point procedure requires only 3% of the computation time as the extrapolated CCSD(T) result, and the cost savings will grow for larger molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

Mitigation of Adverse Effects Caused by Shock Wave Boundary Layer Interactions Through Optimal Wall Shaping

It is known that the adverse effects of shock wave boundary layer interactions in high speed inlets include reduced total pressure recovery and highly distorted flow at the aerodynamic interface plane (AIP). This paper presents a design method for flow control which creates perturbations in geometry. These perturbations are tailored to change the flow structures in order to minimize shock wave boundary layer interactions (SWBLI) inside supersonic inlets. Optimizing the shape of two dimensional micro-size bumps is shown to be a very effective flow control method for two-dimensional SWBLI. In investigating the three dimensional SWBLI, a square duct is employed as a baseline. To investigate the mechanism whereby the geometric elements of the baseline, i.e. the bottom wall, the sidewall and the corner, exert influence on the flow's aerodynamic characteristics, each element is studied and optimized separately. It is found that arrays of micro-size bumps on the bottom wall of the duct have little effect in improving total pressure recovery though they are useful in suppressing the incipient separation in three-dimensional problems. Shaping sidewall geometry is effective in re-distributing flow on the side wall and results in a less distorted flow at the exit. Subsequently, a near 50% reduction in distortion is achieved. A simple change in corner geometry resulted in a 2.4% improvement in total pressure recovery.

Liou, May-Fun↗
DOE OSTI2025

Benchmarking third-order cluster perturbation theory for electronically excited states

In this study, we investigate the reliability of cluster perturbation (CP) theory applied to the calculation of electronically excited states through a comprehensive benchmark. In CP theory, perturbative corrections are added to the properties of a parent excitation space, which converge toward the properties of a target excitation space. For the CPS(D-n) model, perturbative corrections through order n are added to the coupled cluster singles (CCS) excitation energies to target the coupled cluster singles and doubles (CCSD) excitation energies. Through a comparative analysis of excitation energy calculations across a diverse set of molecules and wavefunction methods, we present a comprehensive evaluation of the accuracy of the third-order CPS(D) model, CPS(D-3), in calculating excitation energies. Further, our findings demonstrate that CPS(D-3) is a reliable alternative to established methods, particularly CCSD, while systematically overestimating the excitation energies compared to high-level coupled cluster methods such as CC3. These results highlight the strengths and limitations of CPS(D-3), as well as the promising directions for its future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2019

Efficient computation of optimal low thrust gravity perturbed orbit transfers

We have developed a new method for solving low-thrust fuel-optimal orbit transfer problems in the vicinity of a large body (planet or asteroid), considering a high-fidelity spherical harmonic gravity model. The algorithm is formulated via the indirect optimization method, leading to a two-point boundary value problem (TPBVP). We make use of a hyperbolic tangent smoothing law for performing continuation on the thrust magnitude to reduce the sharpness of the control switches in early iterations and thus promote convergence. The TPBVP is solved using the method of particular solutions (MPS) shooting method and Picard-Chebyshev numerical integration. Application of Picard-Chebyshev integration affords an avenue for increased efficiency that is not available with step-by-step integrators. We demonstrate that computing the particular solutions with only a low-fidelity force model greatly increases the efficiency of the algorithm while ultimately achieving near machine precision accuracy. A salient feature of the MPS is that it is parallelizable, and thus further speedups are available. It is also shown that, for near Earth orbits and over a small number of en-route revolutions around the Earth, only the zonal perturbation terms are required in the costate equations to obtain a solution that is accurate to machine precision and optimal to engineering precision. The proposed framework can be used for trajectory design around small asteroids and also for orbit debris rendezvous and removal tasks.

Junkins, John L.↗
NASA NTRS1976

Stability derivatives for bodies of revolution at subsonic speeds

The paper considers a rigid pointed body of revolution in a steady uniform subsonic flow. The body performs harmonic small-amplitude pitching oscillations around its zero angle of attack position. The body is assumed to be smooth and sufficiently slender so that the small perturbation concept can be applied. The basis of the method used, following Revell (1960), is the relation of a body-fixed perturbation potential to the general velocity potential. Normal force distributions as well as total force and moment coefficients are calculated for parabolic spindles and the numerical results show good agreement between Revell's second-order slender body theory and the present theory for the static stability derivatives of the parabolic spindles.

Liu, D. D.↗
NASA NTRS1985

Picard iterations of boundary-layer equations

A method of solving the boundary-layer equations that arise in singular-perturbation analysis of flightpath optimization problems is presented. The method is based on Picard iterations of the integrated form of the equations and does not require iteration to find unknown boundary conditions. As an example, the method is used to develop a solution algorithm for the zero-order boundary-layer equations of the aircraft minimum-time-to-climb problem.

Ardema, M. D.↗
NASA NTRS1990

Comparison of coupled-cluster methods which include the effects of connected triple excitations

The 'coupled cluster single, double, and triple' (CCSDT) excitation model has been used to ascertain electron correlation energies for 14 different molecules representing a variety of chemical bonds, in conjunction with several methods of this type 'CCSDT-x', which include only an approximate treatment of connected triple excitations; these methods encompass CCSDT-1a, -1b, -2, -3, and -4, as well as the novel CCSD(T). While all methods treat the effects of connected triple excitations iteratively, CCSD(T) approaches then perturbationally. For the 14 molecules considered, the CCSD(T) method's average error relative to CCSDT is substantially lower than any of the CCSDT-x methods.

Scuseria, Gustavo E.↗
DOE OSTI2022

Variance reduction techniques for Monte Carlo neutron noise simulations

The small fluctuations of the neutron flux caused by small perturbations of the macroscopic cross-sections take the name of neutron noise. Advanced Monte Carlo methods have been recently proposed in order to solve the neutron noise equations in the frequency domain, which allows establishing reference solutions to validate faster but approximate deterministic solvers. Due to the presence of particles carrying two statistical weights (for the real and imaginary components of the noise field), both of which may be positive or negative, Monte-Carlo simulations of neutron noise pose distinct challenges in terms of variance reduction. In this work we investigate two variance-reduction techniques, namely branchless collisions and weight cancellation, and probe their effectiveness for a benchmark con- figuration concerning the noise field induced by a pin with oscillating cross sections in a fuel assembly.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1973

Integral equation for small perturbations of irrotational flows

An investigation is conducted concerning the validity of analytical methods which are based on deriving an integral equation, taking into account small perturbations in the case of a nonuniform but irrotational flow. The results obtained apply to a wide Mach number range, but are restricted to small amplitude motions and to nonviscous flows. It is shown that the integral equation relating the unknown velocity potential to the known normal flow velocity can be derived from the appropriate Green's identity.

Haviland, J. K.↗
NASA NTRS1990

Computational aspects of sensitivity calculations in linear transient structural analysis

A study was performed focusing on the calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, transient response problems. One significant goal of the study was to develop and evaluate sensitivity calculation techniques suitable for large-order finite element analyses. Accordingly, approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite element model. Much of the research focused on the accuracy of both response quantities and sensitivities as a function of number of vectors used. Two types of sensitivity calculation techniques were developed and evaluated. The first type of technique is an overall finite difference method where the analysis is repeated for perturbed designs. The second type of technique is termed semi-analytical because it involves direct, analytical differentiation of the equations of motion with finite difference approximation of the coefficient matrices. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models. In several cases this fixed mode approach resulted in very poor approximations of the stress sensitivities. Almost all of the original modes were required for an accurate sensitivity and for small numbers of modes, the accuracy was extremely poor. To overcome this poor accuracy, two semi-analytical techniques were developed. The first technique accounts for the change in eigenvectors through approximate eigenvector derivatives. The second technique applies the mode acceleration method of transient analysis to the sensitivity calculations. Both result in accurate values of the stress sensitivities with a small number of modes and much lower computational costs than if the vibration modes were recalculated and then used in an overall finite difference method.

Greene, William H.↗
NASA NTRS1989

Estimation of velocity perturbations in satellite fragmentation events

The magnitude, variance and directionality of the velocity perturbations of the fragments of a satellite can shed valuable information regarding the nature and intensity of the fragmentation. Up until now, the only method used to calculate the three orthogonal components of the velocity change consisted of inverting the process of evaluating the changes in the orbital elements of the fragments due to velocity perturbing forces. But the traditional method failed in five different cases: (1) when the parent satellite's orbit was circular; (2) and (3) when the true anomaly of the parent was either 0 deg or 180 deg; and (4) and (5) when the argument of latitude of the parent was 90 deg or 270 deg. Described here is a new method of calculating the velocity perturbations which is free from the shortcomings of the traditional method and could be used in all occasions, provided the fragmentation data and the orbital elements data are consistent with one another.

Tan, Arjun↗
NASA NTRS1977

Modelling the effects of turbulence on acoustic wave propagation

A review of recent theoretical modeling of the effects of turbulence on acoustic wave propagation is presented. The Born approximation limit of the smoothing method of Keller and of the kinetic theory method of Howe are compared with the classical perturbation results of Chernov. Secular growth is observed in the higher order terms of the kinetic theory method of Howe when multiple scaling is ignored. The forward propagation - beam broadening model of Brown and Clifford is discussed as well as the single scatter model of DeLoach and of Rudd. Each model is examined with respect to its prediction of conservation of energy.

Harris, W. L.↗
DOE OSTI2020

Efficient 3-D velocity model building using joint inline and crossline plane-wave wave-equation migration velocity analyses

SUMMARY Wave-equation migration velocity analysis (WEMVA) is an image-domain inversion method for velocity model building. Automatic plane-wave WEMVA (PWEMVA) calculates the moveouts of plane-wave common-image gathers (CIGs) by searching a best-fitting parabola with semblance analysis and backprojects residual CIG moveouts into wavefield wave paths with a reflection tomographic kernel. However, 3-D PWEMVA is very computationally expensive because 3-D reflection tomographic inversion requires at least five 3-D reverse-time migrations per iteration and stores two types of source wavefields at model boundaries. We develop a joint inline and crossline PWEMVA method for efficient 3-D velocity model building. We alternatively implement the inline and crossline PWEMVAs with a constraint for each other, in which we iteratively construct the 3-D velocity model update through 1-D spline interpolation of 2-D gradients. The inline and crossline joint inversion is practical since PWEMVA only inverts for low-wavenumber velocity perturbations along wave paths, and the method can take less than 1 per cent of the computational cost of full 3-D PWEMVA. To construct unaliased plane waves for our joint inline and crossline PWEMVA, we develop a 3-D data interpolation method in the frequency–wavenumber (FK) domain to recover regularly and randomly missing traces. The method minimizes the misfit on sufficiently localized data subsets with iterative optimal step lengths and a gradient preconditioner that iteratively selects dominant dips along different azimuths. In numerical experiments, we use a 3-D synthetic seismic data set and a land 3-D field seismic data set acquired at the Farnsworth CO2-EOR (enhanced oil recovery) field to demonstrate the efficacy of our velocity model building and data interpolation methods.

Liu, Xuejian↗
DOE OSTI2025

Unraveling trace anomaly of supradense matter via neutron star compactness scaling

The trace anomaly Δ ≡ 1/3 −𝑃/𝜖 =1/3 −𝜙 quantifies the possibly broken conformal symmetry in supradense matter under pressure 𝑃 at energy density 𝜖. Perturbative QCD (pQCD) predicts a vanishing Δ at extremely high energy or baryon densities when the conformal symmetry is realized but its behavior at intermediate densities reachable in neutron stars (NSs) is still very uncertain. The extraction of Δ from NS observations strongly depends on the employed model for nuclear equation of state (EOS). Using the IPAD-TOV method based on an intrinsic and perturbative analysis of the dimensionless (IPAD) Tolman-Oppenheimer-Volkoff (TOV) equations that are further verified numerically by using 10 5 EOSs generated randomly with a metamodel in a very broad EOS parameter space constrained by terrestrial nuclear experiments and astrophysical observations, here we first show that the compactness 𝜉 ≡ 𝐺⁡𝑀 NS /𝑅⁢𝑐 2 ≡ 𝑀 NS /𝑅 of a NS with mass 𝑀 NS and radius 𝑅 scales very accurately with $\bar{Π}$ c ≡ $Π$ c · (1 +18⁢X/25) ≡ X/(1 +3⁢X 2 +4⁢X) · (1 +18⁢X/25) where X ≡ 𝜙 c = 𝑃 c /𝜖 c is the ratio of pressure over energy density at NS centers. The scaling of NS compactness thus enables one to readily read off the central trace anomaly Δ c = 1/3 −X directly from the observational data of either the mass-radius or red-shift measurements. Finally, we then demonstrate indeed that the available NS data themselves from recent X-ray and gravitational wave observations can determine model insensitively the trace anomaly as a function of energy density in NS cores, providing a stringent test of existing NS models and a clear guidance in a new direction for further understanding the nature and EOS of supradense matter.

nuclear astrophysics↗
NASA NTRS1989

Computational Aspects of Sensitivity Calculations in Linear Transient Structural Analysis

A study has been performed focusing on the calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, transient response problems. One significant goal was to develop and evaluate sensitivity calculation techniques suitable for large-order finite element analyses. Accordingly, approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite element model. Much of the research focused on the accuracy of both response quantities and sensitivities as a function of number of vectors used. Two types of sensitivity calculation techniques were developed and evaluated. The first type of technique is an overall finite difference method where the analysis is repeated for perturbed designs. The second type of technique is termed semianalytical because it involves direct, analytical differentiation of the equations of motion with finite difference approximation of the coefficient matrices. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models.

Greene, William H.↗
NASA NTRS1992

A multiple scales approach to sound generation by vibrating bodies

The problem of determining the acoustic field in an inviscid, isentropic fluid generated by a solid body whose surface executes prescribed vibrations is formulated and solved as a multiple scales perturbation problem, using the Mach number M based on the maximum surface velocity as the perturbation parameter. Following the idea of multiple scales, new 'slow' spacial scales are introduced, which are defined as the usual physical spacial scale multiplied by powers of M. The governing nonlinear differential equations lead to a sequence of linear problems for the perturbation coefficient functions. However, it is shown that the higher order perturbation functions obtained in this manner will dominate the lower order solutions unless their dependence on the slow spacial scales is chosen in a certain manner. In particular, it is shown that the perturbation functions must satisfy an equation similar to Burgers' equation, with a slow spacial scale playing the role of the time-like variable. The method is illustrated by a simple one-dimenstional example, as well as by three different cases of a vibrating sphere. The results are compared with solutions obtained by purely numerical methods and some insights provided by the perturbation approach are discussed.

Geer, James F.↗