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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Astrophysical materials science: Theory

A method of structural expansions for use in determining the equation of state of metallic hydrogen (and indeed other metals) up to the 4th order in the perturbation theory was developed. The electrical and thermal transport properties of the planetary interior of Jupiter were calculated. The nature of the interaction between molecules at short range and the importance of multicenter terms in arriving at an adequate description of the thermodynamic functions of condensed molecular hydrogen were also investigated.

Ashcroft, N. W.↗
NASA NTRS1986

Transfer function analysis of thermospheric perturbations

Applying perturbation theory, a spectral model in terms of vectors spherical harmonics (Legendre polynomials) is used to describe the short term thermospheric perturbations originating in the auroral regions. The source may be Joule heating, particle precipitation or ExB ion drift-momentum coupling. A multiconstituent atmosphere is considered, allowing for the collisional momentum exchange between species including Ar, O2, N2, O, He and H. The coupled equations of energy, mass and momentum conservation are solved simultaneously for the major species N2 and O. Applying homogeneous boundary conditions, the integration is carred out from the Earth's surface up to 700 km. In the analysis, the spherical harmonics are treated as eigenfunctions, assuming that the Earth's rotation (and prevailing circulation) do not significantly affect perturbations with periods which are typically much less than one day. Under these simplifying assumptions, and given a particular source distribution in the vertical, a two dimensional transfer function is constructed to describe the three dimensional response of the atmosphere. In the order of increasing horizontal wave numbers (order of polynomials), this transfer function reveals five components. To compile the transfer function, the numerical computations are very time consuming (about 100 hours on a VAX for one particular vertical source distribution). However, given the transfer function, the atmospheric response in space and time (using Fourier integral representation) can be constructed with a few seconds of a central processing unit. This model is applied in a case study of wind and temperature measurements on the Dynamics Explorer B, which show features characteristic of a ringlike excitation source in the auroral oval. The data can be interpreted as gravity waves which are focused (and amplified) in the polar region and then are reflected to propagate toward lower latitudes.

Mayr, H. G.↗
DOE OSTI2024

Flavor asymmetry from the nonperturbative nucleon sea

We demonstrate, in the context of a scalar version of the chiral effective-field theory, that the multisea quark contribution to the nucleon is significant and highly nontrivial, in sharp contrast with the prediction of perturbation theory. The nonperturbative calculation is performed in the Fock sector dependent renormalization scheme on the light front, in which the nonperturbative renormalization is incorporated. The calculation suggests that a fully nonperturbative calculation of the chiral EFT is needed to obtain a robust result to be compared with the recent experimental measurement of flavor asymmetry in the proton. Published by the American Physical Society 2024

Duan, Yihan (ORCID:0000000169312596)↗
DOE OSTI2024

Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials

The accurate simulation of complex biochemical phenomena has historically been hampered by the computational requirements of high-fidelity molecular-modeling techniques. Quantum mechanical methods, such as ab initio wave-function (WF) theory, deliver the desired accuracy, but have impractical scaling for modeling biosystems with thousands of atoms. Combining molecular fragmentation with MP2 perturbation theory, this study presents an innovative approach that enables biomolecular-scale ab initio molecular dynamics (AIMD) simulations at WF theory level. Leveraging the resolution-of-the-identity approximation for Hartree-Fock and MP2 gradients, our approach eliminates computationally intensive four-center integrals and their gradients, while achieving near-peak performance on modern GPU architectures. The introduction of asynchronous time steps minimizes time step latency, overlapping computational phases and effectively mitigating load imbalances. Utilizing up to 9,400 nodes of Frontier and achieving 59% (1006.7 PFLOP/s) of its double-precision floating-point peak, our method enables us to break the million-electron and 1EFLOP/s barriers for AIMD simulations with quantum accuracy.

Kurzak, Jakub↗
NASA NTRS1972

On optimizing the treatment of exchange perturbations.

Most theories of exchange perturbations would give the exact energy and wave function if carried out to an infinite order. However, the different methods give different values for the second-order energy, and different values for E(1), the expectation value of the Hamiltonian corresponding to the zeroth- plus first-order wave function. In the presented paper, it is shown that the zeroth- plus first-order wave function obtained by optimizing the basic equation which is used in most exchange perturbation treatments is the exact wave function for the perturbation system and E(1) is the exact energy.

Hirschfelder, J. O.↗
NASA NTRS1979

A modification to linearized theory for prediction of pressure loadings on lifting surfaces at high supersonic Mach numbers and large angles of attack

A new linearized-theory pressure-coefficient formulation was studied. The new formulation is intended to provide more accurate estimates of detailed pressure loadings for improved stability analysis and for analysis of critical structural design conditions. The approach is based on the use of oblique-shock and Prandtl-Meyer expansion relationships for accurate representation of the variation of pressures with surface slopes in two-dimensional flow and linearized-theory perturbation velocities for evaluation of local three-dimensional aerodynamic interference effects. The applicability and limitations of the modification to linearized theory are illustrated through comparisons with experimental pressure distributions for delta wings covering a Mach number range from 1.45 to 4.60 and angles of attack from 0 to 25 degrees.

Carlson, H. W.↗
NASA NTRS1984

On the topological stability of magnetostatic equilibria

The topological stability of MHD equilibria is investigated by exploring the formal analogy, in the ideal MHD limit, between the topology of magnetic lines of force in coordinate space and the topology of integral surfaces of one- and two-dimensional Hamiltonian systems in phase space. It is demonstrated that in an astrophysical setting, symmetric magnetostatic equilibria satisfying the ideal MHD equations are exceptional. The principal result of the study is that previous infinitesimal perturbation theory calculations can be generalized to include finite-amplitude and symmetry-breaking effects. The effect of the ergodicity of perturbed symmetric equilibria on heat dispersal in magnetically dominated plasmas is discussed.

Tsinganos, K. C.↗
NASA NTRS1989

Secular resonances

Theories and numerical experiments regarding secular resonances are reviewed. The basic dynamics and the positions of secular resonances are discussed, and secular perturbation theories for the nu16 resonance case, the nu6 resonance, and the nu5 resonance are addressed. What numerical experiments have revealed about asteroids located in secular resonances, the stability of secular resonances, variations of eccentricities and inclinations, and chaotic orbits is considered. Resonant transport of meteorites is discussed.

Scholl, H.↗
DOE OSTI2025

Off-shell vertices in heavy particle effective theories and B → Dπℓν

We study the modifications to decay amplitudes in heavy to heavy semileptonic decays with multiple hadrons in the final state due to intermediate heavy hadrons being off-shell or having a finite width. Combining Heavy Hadron Chiral Perturbation Theory (HHχPT) with a BCFW on-shell factorization formula, we show that these effects induce O (1/M) corrections to the standard results computed in the narrow-width approximation and therefore are important in extracting form factors from data. A combination of perturbative unitarity, analyticity, and reparameterization invariance fully determine these corrections in terms of known Isgur-Wise functions without the need to introduce new form factors. In doing so, we develop a novel technique to compute the boundary term at complex infinity in the BCFW formula for theories with derivatively coupled scalars. While we have used the $\overline{B}$ → Dπℓν decay as an example, these techniques can generally be applied to effective field theories with (multiple) distinct reference vectors. Article PDF

Chiral Lagrangian↗
NASA NTRS1990

Classical theory of radiating strings

The divergent part of the self force of a radiating string coupled to gravity, an antisymmetric tensor and a dilaton in four dimensions are calculated to first order in classical perturbation theory. While this divergence can be absorbed into a renormalization of the string tension, demanding that both it and the divergence in the energy momentum tensor vanish forces the string to have the couplings of compactified N = 1 D = 10 supergravity. In effect, supersymmetry cures the classical infinities.

Copeland, Edmund J.↗
DOE OSTI2024

Modelling the BAO feature in bispectrum

We investigate how well a simple leading order perturbation theory model of the bispectrum can fit the baryon acoustic oscillation (BAO) feature in the measured bispectrum monopole of galaxies. Previous works showed that perturbative models of the galaxy bispectrum start failing at the wavenumbers of k ∼ 0.1 h Mpc −1 . We show that when the BAO feature in the bispectrum is separated, it can be successfully modelled up to much higher wavenumbers. We validate our modelling on GLAM simulations that were run with and without the BAO feature in the initial conditions. We also quantify the amount of systematic error due to BAO template being offset from the true cosmology. We find that the systematic errors do not exceed 0.3 per cent for reasonable deviations of up to 3 per cent from the true value of the sound horizon.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2019

Gravitational Changes of the Earth's Free Oscillation From Earthquakes: Theory and Feasibility Study Using GRACE Inter‐Satellite Tracking

GRACE satellites have detected regional‐scale preseismic, coseismic, and postseismic gravity changes associated with great earthquakes during the GRACE era (2002‐2017). Earthquakes also excite global‐scale transient gravity changes associated with free oscillations that may be discerned for a few days. In this study, we examine such global gravity changes due to Earth's free oscillations and quantify how they affect GRACE measurements. We employ the normal mode formalism to synthesize the global gravity changes after the 2004 Sumatra earthquake and simulate the (gravitational) free oscillation signals manifested in the GRACE K‐band ranging (KBR) measurements. Using the Kaula orbit perturbation theory, we show how GRACE inter‐satellite distances are perturbed through a complex coupling of eigenfrequencies of the normal modes with the Earth's rotation rate and the GRACE satellites' orbital frequency. It is found that a few gravest normal modes can generate range‐rate perturbations as large as 0.2 μm/s, which are comparable to actual errors of GRACE KBR ranging and accelerometer instruments. Wavelet time‐frequency analysis of the GRACE KBR residual data in December 2004 reveals the existence of a significant transient signal after the 2004 Sumatra earthquake. This transient signal is characterized by a frequency of ~0.022 mHz that could be potentially associated with the largest excitation due to the “football” mode of the Earth's free oscillation. However, the results are also affected by low‐frequency noise of the GRACE accelerometers. Improved space‐borne gravitational instrumentation may open new opportunities to study the Earth's interior and earthquakes independently from global seismological analysis.

Ghobadi-Far, Khosro↗
DOE OSTI2025

Resummation for lattice QCD calculation of generalized parton distributions at nonzero skewness

Large-momentum effective theory (LaMET) provides an approach to directly calculate the x-dependence of generalized parton distributions (GPDs) on a Euclidean lattice through power expansion and a perturbative matching. When a parton’s momentum becomes soft, the corresponding logarithms in the matching kernel become non-negligible at higher orders of perturbation theory, which requires a resummation. But the resummation for the off-forward matrix elements at nonzero skewness ξ is difficult due to their multi-scale nature. In this work, we demonstrate that these logarithms are important only in the threshold limit, and derive the threshold factorization formula for the quasi-GPDs in LaMET. We then propose an approach to resum all the large logarithms based on the threshold factorization, which is implemented on a GPD model. We demonstrate that the LaMET prediction is reliable for [−1 + x 0 , −ξ − x 0 ] ∪ [−ξ + x 0 , ξ − x 0 ] ∪ [ξ + x 0 , 1 − x 0 ], where x 0 is a cutoff depending on hard parton momenta. Through our numerical tests with the GPD model, we demonstrate that our method is self-consistent and that the inverse matching does not spread the nonperturbative effects or power corrections to the perturbatively calculable regions.

hadronic spectroscopy↗
NASA NTRS1974

Research on development of equations for performance trajectory computations

The analytical foundation of the Hamilton-Jacobi theory was investigated for application to space flight problems. A specific problem area is defined as follows: (1) to attempt to use the first order perturbation theory, which has been developed for the motion of a uniaxial satellite in a gravitational field in studying the motion of a triaxial satellite in a gravity field; and (2) also to expand theory for the uniaxial case to higher order.

Harmon, G. R.↗
NASA NTRS1977

A perturbation solution for interlaminar stresses in bidirectional laminates

The paper considers a thin elastic bidirectional symmetric composite laminate subjected to a uniform axial strain. All interlaminar stresses are determined by a zeroth-order perturbation analysis of the governing equations. The method of solution considers the laminate to be composed of an interior region (removed from the free edge) and a boundary layer region. The interior region is analyzed by dropping terms related to powers of the thickness-to-width ratio in the dimensionless elasticity equations. The boundary layer region is studied by introducing a stretching transformation to the governing equations. A uniform solution is then formed by satisfying Prandtl's matching principle of perturbation theory. Results for a four-layer bidirectional graphite-epoxy laminate are compared with existing finite-difference results. It is shown that the perturbation analysis provides more insight into the stress distribution near the free edge.

Hsu, P. W.↗
NASA NTRS1980

Flight Mechanics/Estimation Theory Symposium

Methods of determining satellite orbit and attitude parameters are considered. The Goddard Trajectory Determination System, the Global Positioning System, and the Tracking and Data Relay Satellites are among the satellite navigation systems discussed. Satellite perturbation theory, orbit/attitude determination using landmark data, and star measurements are also covered.

Fuchs, A. J.↗
DOE OSTI2024

GPU-Accelerated Solution of the Bethe–Salpeter Equation for Large and Heterogeneous Systems

We present a massively parallel GPU-accelerated implementation of the Bethe–Salpeter equation (BSE) for the calculation of the vertical excitation energies (VEEs) and optical absorption spectra of condensed and molecular systems, starting from single-particle eigenvalues and eigenvectors obtained with density functional theory. The algorithms adopted here circumvent the slowly converging sums over empty and occupied states and the inversion of large dielectric matrices through a density matrix perturbation theory approach and a low-rank decomposition of the screened Coulomb interaction, respectively. Further computational savings are achieved by exploiting the nearsightedness of the density matrix of semiconductors and insulators to reduce the number of screened Coulomb integrals. We scale our calculations to thousands of GPUs with a hierarchical loop and data distribution strategy. The efficacy of our method is demonstrated by computing the VEEs of several spin defects in wide-band-gap materials, showing that supercells with up to 1000 atoms are necessary to obtain converged results. We discuss the validity of the common approximation that solves the BSE with truncated sums over empty and occupied states. In conclusion, we then apply our GW-BSE implementation to a diamond lattice with 1727 atoms to study the symmetry breaking of triplet states caused by the interaction of a point defect with an extended line defect.

Absorption spectra↗
NASA NTRS1994

A Comparison of Density Functional Theory with Ab initio Approaches for Systems Involving First Transition Row Metals

Density functional theory (DFT) is found to give a better description of the geometries and vibrational frequencies of FeL and FeL(sup +) systems than second order Moller Plesset perturbation theory (MP2). Namely, the DFT correctly predicts the shift in the CO vibrational frequency between free CO and the Sigma(sup -) state of FeCO and yields a good result for the Fe-C distance in the quartet states of FeCH4(+) 4 These are properties where the MP2 results are unsatisfactory. Thus DFT appears to be an excellent approach for optimizing the geometries and computing the zero-point energies of systems containing first transition row atoms. Because the DFT approach is biased in favor of the 3d(exp 7) occupation, whereas the more traditional approaches are biased in favor of the 3d(exp 6) occupation, differences are found in the relative ordering of states. It is shown that if the dissociation is computed to the most appropriate atomic asymptote and corrected to the ground state asymptote using the experimental separations, the DFT results are in good agreement with high levels of theory. The energetics at the DFT level are much superior to the MP2 and in most cases in good agreement with high levels of theory.

Ricca, Alessandra↗