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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn–Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic-scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method’s accuracy by comparing with plane-wave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 s on 4608 processors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

The normal modes of a resonant cavity containing discrete inhomogeneities - The influence of fibril magnetic fields on the solar acoustic oscillations

Motivated by considerations of the interaction between fibril magnetic fields and solar p-modes, the acoustic spectrum of a cylindrical cavity filled with ideal gas in which a number of magnetic flux tubes are embedded is studied. A formalism, based on the T-matrix approach to acoustic scattering, is developed which can be used to determine the eigenfrequencies and eigenfunctions for any arbitrary distribution of flux tubes. For weak scatterers, the frequency shifts and velocity eigenfunctions are calculated using perturbation theory for the cases of a single flux tube and a random distribution of up to 100 flux tubes. The results of this 'exact' approach are used to give a critical appraisal of the predictions of theories based on some form of averaging, such as the one discussed recently by Bogdan and Zweibel (1987).

Bogdan, Thomas J.↗
DOE OSTI2025

Classical and quantum simulations of 1+1-dimensional ${\mathbb{Z}}_{2}$ gauge theory at finite temperature and density

Simulating strongly coupled gauge theories at finite temperature and density is a longstanding challenge in nuclear and high-energy physics with fundamental implications for condensed matter physics. Here, we simulate such systems using minimally entangled typical thermal state (METTS) approaches, which combine classical random sampling with imaginary-time evolution, implementable on either classical or quantum computers, to estimate thermal averages of observables. We study 1+1-dimensional ${\mathbb{Z}}_{2}$ gauge theory coupled to spinless fermionic matter, which maps onto a local quantum spin chain. We benchmark both a classical matrix-product-state implementation of METTS and a recently proposed adaptive variational approach for near-term quantum devices, focusing on the equation of state and measures of fermion confinement. Of particular importance is the choice of basis for METTS sampling, which impacts both the sampling overhead and quantum circuit complexity. Our work sets the stage for future studies of strongly coupled gauge theories using classical and quantum hardware.

Chen, I-Chi [Iowa State Univ., Ames, IA (United St↗
NASA NTRS1993

Stochastic damage evolution in textile laminates

A probabilistic model utilizing random material characteristics to predict damage evolution in textile laminates is presented. Model is based on a division of each ply into two sublaminas consisting of cells. The probability of cell failure is calculated using stochastic function theory and maximal strain failure criterion. Three modes of failure, i.e. fiber breakage, matrix failure in transverse direction, as well as matrix or interface shear cracking, are taken into account. Computed failure probabilities are utilized in reducing cell stiffness based on the mesovolume concept. A numerical algorithm is developed predicting the damage evolution and deformation history of textile laminates. Effect of scatter of fiber orientation on cell properties is discussed. Weave influence on damage accumulation is illustrated with the help of an example of a Kevlar/epoxy laminate.

Dzenis, Yuris A.↗
NASA NTRS1992

Radiative transfer theory for polarimetric remote sensing of pine forest

The radiative transfer theory is applied to interpret polarimetric radar backscatter from pine forest with clustered vegetation structures. The scattering function of each cluster is calculated by incorporating the phase interference of scattered fields from each component. The resulting phase matrix is used in the radiative transfer equations to evaluate the polarimetric backscattering coefficients from random medium layers embedded with vegetation clusters. Upon including multiscale structures (trunks, primary and secondary branches, and needles), polarimetric radar responses from pine forest for different frequencies and looking angles are interpreted and simulated. Preliminary results are shown to be in good agreement with the measured backscattering coefficients at the Landes maritime pine forest during the MAESTRO-1 experiment.

Hsu, C. C.↗
DOE OSTI2024

Modeling graphene sheet growth and dynamical matrix calculations using molecular dynamics

Molecular dynamics (MD) has been an incredibly useful tool to model physical processes that were synthesized experimentally but not fully understood. MD, through the use of semi-empirical inter-atomic potentials, has allowed understanding of different physical processes in materials science. Yet as well as providing useful insights into materials science, molecular dynamics has a wider range of usability. In this report, I will be detailing how MD can be used to study graphene formation from a carbon liquid which requires high temperatures and pressures. Beyond this, I will describe the usefulness of MD for understanding the physics for phonon transport quantum sensors. To do this, MD was employed to determine the dynamical matrix by treating atoms as coupled oscillators. An accurate understanding of the dynamical matrix of a system is required to calculate the non-equilibrium Green’s function used to describe the phonon transport within phonon wave-guides. I found that, across multiple pressures and temperatures, randomly placed carbon atoms will show evidence of pent-first formation with semi-empirical models. Density functional theory (DFT), on the other hand, was too computationally expensive to use for full scale MD simulations, but we have the possibility of training a machine learned interatomic potential to approximate DFT for carbon in the environments being studied for pent-first graphene sheet formation.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Polarimetric clutter modeling: Theory and application

The two-layer anisotropic random medium model is used to investigate fully polarimetric scattering properties of earth terrain media. The polarization covariance matrices for the untilted and tilted uniaxial random medium are evaluated using the strong fluctuation theory and distorted Born approximation. In order to account for the azimuthal randomness in the growth direction of leaves in tree and grass fields, an averaging scheme over the azimuthal direction is also applied. It is found that characteristics of terrain clutter can be identified through the analysis of each element of the covariance matrix. Theoretical results are illustrated by the comparison with experimental data provided by MIT Lincoln Laboratory for tree and grass fields.

Kong, J. A.↗
NASA NTRS1986

Absorption and scattering of light by nonspherical particles

Using the example of the polarization of scattered light, it is shown that the scattering matrices for identical, randomly ordered particles and for spherical particles are unequal. The spherical assumptions of Mie theory are therefore inconsistent with the random shapes and sizes of atmospheric particulates. The implications for corrections made to extinction measurements of forward scattering light are discussed. Several analytical methods are examined as potential bases for developing more accurate models, including Rayleigh theory, Fraunhoffer Diffraction theory, anomalous diffraction theory, Rayleigh-Gans theory, the separation of variables technique, the Purcell-Pennypacker method, the T-matrix method, and finite difference calculations.

Bohren, C. F.↗
NASA NTRS1992

Load redistribution considerations in the fracture of ceramic matrix composites

Using a macroscopic viewpoint, composite laminae are homogeneous orthotropic solids whose directional strengths are random variables. Incorporation of these random variable strengths into failure models, either interactive or noninteractive, allows for the evaluation of the lamina reliability under a given stress state. Using a noninteractive criterion for demonstration purposes, laminate reliabilities are calculated assuming previously established load sharing rules for the redistribution of load as the failure of laminae occur. The matrix cracking predicted by ACK theory is modeled to allow a loss of stiffness in the fiber direction. The subsequent failure in the fiber direction is controlled by a modified bundle theory. Results are compared with previous models which did not permit separate consideration of matrix cracking, as well as to results obtained from experimental data. The effects of variations from the ideal physical geometry which is normally used to depict the matrix cracking are also studied.

Thomas, David J.↗
NASA NTRS1987

Radar scene generation for tactical decision aids

The Mueller matrix and polarization covariance matrix for polarimetric radar systems was studied. The clutter is modeled by a layer of random permittivity, described by a three-dimensional correlation function, with variance, and horizontal and vertical correlation lengths. A general mixing formula was derived for discrete scatters immersed in a host medium. The results are applicable to general multiphase mixtures. The strong fluctuation theory was used to derive the backscattering cross sections, and was further extended to include higher order co-polarized and cross-polarized moments. A two-layer anisotropic random medium model was developed for the active and passive remote sensing of ice fields. A three-layer random medium model was adopted to study the volume scattering effects for the active and passive microwave remote sensing of snow-covered ice fields. The snow layer was simulated by an isotropic random medium and the ice layer by an anisotropic random medium. The vegetation canopy and snow-covered ice field were studied with a three-layer model, an isotropic random medium layer overlying an anisotropic random medium. The dyadic Green's function of the three-layer medium and the scattered electromagnetic intensities with Born approximation were calculated.

Kong, J. A.↗
NASA NTRS2000

Asymptotic Solutions for Optical Properties of Large Particles with Strong Absorption

For scattering calculations involving nonspherical particles such as ice crystals, we show that the transverse wave condition is not applicable to the refracted electromagnetic wave in the context of geometric optics when absorption is involved. Either the TM wave condition (i.e., where the magnetic field of the refracted wave is transverse with respect to the wave direction) or the TE wave condition (i.e., where the electric field is transverse with respect to the propagating direction of the wave) may be assumed for the refracted wave in an absorbing medium to locally satisfy the electromagnetic boundary condition in the ray tracing calculation. The wave mode assumed for the refracted wave affects both the reflection and refraction coefficients. As a result, a nonunique solution for these coefficients is derived from the electromagnetic boundary condition. In this study we have identified the appropriate solution for the Fresnel reflection/refraction coefficients in light scattering calculation based on the ray tracing technique. We present the 3 x 2 refraction or transmission matrix that completely accounts for the inhomogeneity of the refracted wave in an absorbing medium. Using the Fresnel coefficients for an absorbing medium, we derive an asymptotic solution in an analytical format for the scattering properties of a general polyhedral particle. Numerical results are presented for hexagonal plates and columns with both preferred and random orientations. The asymptotic theory can produce reasonable accuracy in the phase function calculations in the infrared window region (wavelengths near 10 micron) if the particle size (in diameter) is on the order of 40 micron or larger. However, since strong absorption is assumed in the computation of the single-scattering albedo in the asymptotic theory, the single scattering albedo does not change with variation of the particle size. As a result, the asymptotic theory can lead to substantial errors in the computation of single-scattering albedo for small and moderate particle sizes. However, from comparison of the asymptotic results with the FDTD solution, it is expected that a convergence between the FDTD results and the asymptotic theory results can be reached when the particle size approaches 200 micron. We show that the phase function at side-scattering and backscattering angles is insensitive to particle shape if the random orientation condition is assumed. However, if preferred orientations are assumed for particles, the phase function has a strong dependence on scattering azimuthal angle. The single-scattering albedo also shows very strong dependence on the inclination angle of incident radiation with respect to the rotating axis for the preferred particle orientations.

Yang, Ping↗
DOE OSTI2025

Surrogate models for linear response

Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by building excitations on top of the mean-field vacuum; however, its high computational cost limits model calibration and uncertainty quantification studies. Here, we present two complementary QRPA surrogate models and apply them to study response functions of finite nuclei. One is a reduced-order model that exploits the underlying QRPA structure, while the other utilizes the recently developed parametric matrix model algorithm to construct a map between the system’s Hamiltonian and observables. Our benchmark applications, the calculation of the electric dipole polarizability of 180 Yb and the 𝛽-decay half-life of 80 Ni, show that both emulators can achieve 0.1%–1% accuracy while offering a 6–7 orders of magnitude speedup compared to state-of-the-art QRPA solvers. These results demonstrate that the developed QRPA emulators are well positioned to enable Bayesian calibration and large-scale studies of computationally expensive physics models describing the properties of many-body systems.

Beta decay↗
NASA NTRS1991

Reliability analysis of ceramic matrix composite laminates

At a macroscopic level, a composite lamina may be considered as a homogeneous orthotropic solid whose directional strengths are random variables. Incorporation of these random variable strengths into failure models, either interactive or non-interactive, allows for the evaluation of the lamina reliability under a given stress state. Using a non-interactive criterion for demonstration purposes, laminate reliabilities are calculated assuming previously established load sharing rules for the redistribution of load as the failure of laminae occur. The matrix cracking predicted by ACK theory is modeled to allow a loss of stiffness in the fiber direction. The subsequent failure in the fiber direction is controlled by a modified bundle theory. Results using this modified bundle model are compared with previous models which did not permit separate consideration of matrix cracking, as well as to results obtained from experimental data.

Thomas, David J.↗
NASA NTRS1992

Polarimetric signatures of a coniferous forest canopy based on vector radiative transfer theory

Complete polarization signatures of a coniferous forest canopy are studied by the iterative solution of the vector radiative transfer equations up to the second order. The forest canopy constituents (leaves, branches, stems, and trunk) are embedded in a multi-layered medium over a rough interface. The branches, stems and trunk scatterers are modeled as finite randomly oriented cylinders. The leaves are modeled as randomly oriented needles. For a plane wave exciting the canopy, the average Mueller matrix is formulated in terms of the iterative solution of the radiative transfer solution and used to determine the linearly polarized backscattering coefficients, the co-polarized and cross-polarized power returns, and the phase difference statistics. Numerical results are presented to investigate the effect of transmitting and receiving antenna configurations on the polarimetric signature of a pine forest. Comparison is made with measurements.

Karam, M. A.↗
DOE OSTI2025

Living on the edge: a non-perturbative resolution to the negativity of bulk entropies

Lin, Maldacena, Rozenberg, and Shan (LMRS) presented a new information paradox in black hole physics by noticing that the entanglement and Rényi entropies in a two-sided black hole can become negative when the geometry contains a very large number of matter excitations behind the black hole horizon. While originally this puzzle was presented in the context of BPS two-sided black holes in two-dimensional supergravity, the negativity in fact persists for more general two-sided black holes in the presence of a large number of matter excitations. Since the entanglement and Rényi entropies in ordinary quantum systems cannot be negative, resolving this puzzle is a necessary step towards understanding the quantum mechanical description of black holes. In this paper, we explain how to address the entanglement negativity puzzle, both in the original setting discussed by LMRS and in more general non-supersymmetric settings, by summing over all non-perturbative contributions to the gravitational path integral. We then interpret this result from the point of view of a dual matrix integral, which we use to extend our analysis beyond the regime of validity of the genus re-summation performed in the gravitational path integral. In this regime, positivity is rescued by new saddles of the matrix integral, a one-eigenvalue instanton and a two-eigenvalue instanton. Finally, we formulate a similar puzzle and its resolution using random tensor network techniques.

FOS: Physical sciences↗
DOE OSTI2025

Accurate models of the added mass force of a uniform random distribution of spherical particles or bubbles

The added mass force resulting from the acceleration of a body in a fluid is of fundamental and practical interest in dispersed multiphase flows. Euler–Lagrange (EL) and Euler–Euler (EE) simulations require closure terms for the added mass force in order to accurately couple the conserved variables between phases. Presently, a more thorough understanding of the added mass force in a multi-particle system is developed based on potential flow resulting in a resistance matrix formulation analogous to Stokesian dynamics. This formulation is then used to generate a dataset of added mass resistance matrices for large systems of randomly generated particles. This methodology is used to create a volume fraction corrected binary model for predicting the added mass force in large systems as well as generate statistics of the added mass force in such systems. This work provides clarification to the theory of the added mass force for particle clouds, and modelling options that may be implemented in existing EL and EE codes.

42 ENGINEERING↗
NASA NTRS2013

Radiative Transfer Theory Verified by Controlled Laboratory Experiments

We report the results of high-accuracy controlled laboratory measurements of the Stokes reflection matrix for suspensions of submicrometer-sized latex particles in water and compare them with the results of a numerically exact computer solution of the vector radiative transfer equation (VRTE). The quantitative performance of the VRTE is monitored by increasing the volume packing density of the latex particles from 2 to 10. Our results indicate that the VRTE can be applied safely to random particulate media with packing densities up to 2. VRTE results for packing densities of the order of 5 should be taken with caution, whereas the polarized bidirectional reflectivity of suspensions with larger packing densities cannot be accurately predicted. We demonstrate that a simple modification of the phase matrix entering the VRTE based on the so-called static structure factor can be a promising remedy that deserves further examination.

Radiative transfer↗
NASA NTRS2017

Micromechanics of Composite Materials Governed by Vector Constitutive Laws

The high-fidelity generalized method of cells micromechanics theory has been extended for the prediction of the effective property tensor and the corresponding local field distributions for composites whose constituents are governed by vector constitutive laws. As shown, the shear analogy, which can predict effective transverse properties, is not valid in the general three-dimensional case. Consequently, a general derivation is presented that is applicable to both continuously and discontinuously reinforced composites with arbitrary vector constitutive laws and periodic microstructures. Results are given for thermal and electric problems, effective properties and local field distributions, ordered and random microstructures, as well as complex geometries including woven composites. Comparisons of the theory's predictions are made to test data, numerical analysis, and classical expressions from the literature. Further, classical methods cannot provide the local field distributions in the composite, and it is demonstrated that, as the percolation threshold is approached, their predictions are increasingly unreliable. XXXX It has been observed that the bonding between the fibers and matrix in composite materials can be imperfect. In the context of thermal conductivity, such imperfect interfaces have been investigated in micromechanical models by Dunn and Taya (1993), Duan and Karihaloo (2007), Nan et al. (1997) and Hashin (2001). The present HFGMC micromechanical method, derived for perfectly bonded composite materials governed by vector constitutive laws, can be easily generalized to include the effects of weak bonding between the constituents. Such generalizations, in the context of the mechanical micromechanics problem, involve introduction of a traction-separation law at the fiber/matrix interface and have been presented by Aboudi (1987), Bednarcyk and Arnold (2002), Bednarcyk et al. (2004) and Aboudi et al. (2013) and will be addressed in the future.

micromechanics↗