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At least 163 records · Page 9

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NASA NTRS2003

Macroscopic Models of Radiative Transfer as Applied to Computation of the Radiation Field in the Solar Atmosphere

In this paper a new three dimensional half-moment model for radiative transfer is presented for a gray medium. It describes the evolution of the zeroth and first directional half moments of the radiative intensity. The closure is provided, similarly to Dubroca and Klar, by the maximum entropy concept. This work generalizes that model to three dimensions. The model presented here (the derivation being done in Ripoll and Wray, called the M(sup 1/2)(sub 1) model, is a hyperbolic system consisting of a total of eight equations in three dimensions, four equations for each direction. Each half model has the classical form of a macroscopic moment model in which the pressure tensor is constructed from the well-known Eddington tensor with a particular Eddington factor. Moreover, different source and border terms occur. The latter introduce couplings between the macroscopic and microscopic quantities and between the + and - streams, through the intensity in the plane perpendicular to the flux. The main theoretical application of the half moment model, treated in this paper, is its reduction to a full moment model, called M(sup +)(sub 1), for the particular but important case of a hot, opaque source radiating in a cold transparent (or semi-transparent) medium for very specific applications, such as stellar interiors or atmospheres, or combustion problems. The structure of the paper is as follows. In section 2, the model M(sup 1/2)(sub 1) is presented. In section 3, for the particular case of a hot, opaque source radiating into a cold medium, the half moment model is reduced to the M(sup +)(sub 1) model. In section 4, we first solve a simple and academic problem to validate the models, followed by a simplified solar atmosphere.

Ripoll, J.-F.↗

NASA NTRS2002

Elliptic Relaxation of a Tensor Representation of the Pressure-Strain and Dissipation Rate

A formulation to include the effects of wall-proximity in a second moment closure model is presented that utilizes a tensor representation for the redistribution term in the Reynolds stress equations. The wall-proximity effects are modeled through an elliptic relaxation process of the tensor expansion coefficients that properly accounts for both correlation length and time scales as the wall is approached. DNS data and Reynolds stress solutions using a full differential approach at channel Reynolds number of 590 are compared to the new model.

Carlson, John R.↗

DOE OSTI2024

A Variable Eddington Factor Model for Thermal Radiative Transfer with Closure Based on Data-Driven Shape Function

Here, a new variable Eddington factor (VEF) model is presented for nonlinear problems of thermal radiative transfer (TRT). The VEF model is data-driven and acts on known (a-priori) radiation-diffusion solutions for material temperatures in the TRT problem. A linear auxiliary problem is constructed for the radiative transfer equation (RTE) whose emission source and opacities are evaluated at these known material temperatures. The solution to this RTE approximates the specific intensity distribution in phase-space and time. It is applied as a shape function to define the Eddington tensor for the presented VEF model. The shape function computed via the auxiliary RTE problem will capture some degree of transport effects within the TRT problem. The VEF moment equations closed with this approximate Eddington tensor will thus carry with them these captured transport effects. In this study, the temperature data comes from multigroup P 1 , P 1/3 , and flux-limited diffusion radiative transfer models. The proposed VEF model can be interpreted as a transport-corrected diffusion reduced-order model. Numerical results are presented on the Fleck-Cummings test problem which models a supersonic wavefront of radiation. The VEF model is shown to improve accuracy by 1–2 orders of magnitude compared to the considered radiation-diffusion model solutions to the TRT problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

An improved ten-moment closure for reconnection and instabilities

The integration of kinetic effects in fluid models is important for global simulations of Earth's magnetosphere. The use of the two-fluid ten-moment model, which includes the pressure tensor for both species, has had some success in simulating Ganymede and Mercury with a simple closure model. Here, we discuss a heat flux closure which accounts for some limitations of the earlier work while remaining computationally tractable. Comparisons with kinetic simulations for magnetic reconnection and lower-hybrid drift instabilities show good agreement with kinetic results and improvements on previous closure models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2012

Preliminary Modeling of CH3D From 4000 to 4550 cm (exp-1)

A new study of 12CH3D line positions and intensities was performed for the upper portion of the Enneadecad polyad between 4000 and 4550/cm. For this, FTIR spectra were recorded with D-enriched methane samples (at 80 K with a Bruker 125 IFS at 0.005/cm resolution and at 291 K with the McMath-Pierce FTS at 0.011/cm resolution, respectively). Line positions and intensities were retrieved by least square curve-fitting procedures and analyzed using the effective Hamiltonian and the effective dipole moment expressed in terms of irreducible tensor operators adapted to symmetric top molecules. Initially, only the cold spectrum was used to identify quantum assignments and predict 12CH3D relative intensities in this region. To assign higher quanta up to J equal 14, additional line positions and intensities were obtained from two room temperature spectra. In the final stage, measured intensities from both the cold and the room temperature data were normalized to corresponding values at 296 K and then averaged. Combining the two temperature datasets confirmed the assumed quantum assignments and also demonstrated the relative accuracies to be better than 70.0002/cm for line positions and at least +/-6% for intensities so that approx.1160 features were selected. Including additional assignments from the room temperature spectra alone permitted 1362 line intensities of 11 bands (involving 23 vibrational symmetry components) to be reproduced with an RMS of 9%. Over 4085 selected positions for 12 bands were modeled to 0.008/cm. Nevertheless a number of known assignments could not be modeled to within our experimental precisions. More work is needed to obtain a complete characterization of this complex polyad.

Nikitin, A. V.↗

NASA NTRS1993

Microwave Scattering Model for Grass Blade Structures

In this paper, the electromagnetic scattering solution for a grass blade with complex cross-section geometry is considered. It is assumed that the blade cross section is electrically small, but its length is large compared to the incident wavelength. In a recent study it has been shown that the scattering solution for such problems, in the form of a polarizability tensor, can be obtained using the low-frequency approximation in conjunction with the method of moments. In addition, the study shows that the relationship between the polarizability tensor of a dielectric cylinder and its dielectric constant can be approximated by a simple algebraic expression. The results of this study are used to show that this algebraic approximation is valid also for cylinders with cross sections the shape of grass blades, providing that proper values am selected for each of three constants appearing in the expression. These constants are dependent on cylinder shape, and if the relationship between the constants and the three parameters describing a grass blade shape can be determined, an algebraic approximation relating polarizability tensor to blade shape, as well as dielectric constant, can be formed. Since the elements of the polarizability tensor are dependent on only these parameters, this algebraic approximation can replace the cumbersome method of moments model. A conjugate gradient method is then implemented to correctly determine the three constants of the algebraic approximation for each blade shape. A third-order polynomial fit to the data is then determined for each constant, thus providing a complete analytic replacement to the numerical (moment method) scattering model. Comparisons of this approximation to the numerical model show an average error of less than 3%.

Stiles, James M.↗

DOE OSTI2020

Tensor network investigation of the double layer Kagome compound Ca 10 Cr 7 O 28

Quantum spin liquids are exotic quantum phases of matter that do not order even at zero temperature. While there are several toy models and simple Hamiltonians that could host a quantum spin liquid as their ground state, it is very rare to find actual, realistic materials that exhibit their properties. At the same time, the classical simulation of such instances of strongly correlated systems is intricate and reliable methods are scarce. Here, in this work, we investigate the quantum magnet Ca 10 Cr 7 O 28 that has recently been discovered to exhibit properties of a quantum spin liquid in inelastic neutron scattering experiments. This compound has a distorted bilayer Kagome lattice crystal structure consisting of Cr 5+ ions with spin- moments. Coincidentally, the lattice structure renders a tensor network algorithm in 2D applicable that can be seen as a new variant of a projected entangled simplex state algorithm in the thermodynamic limit. In this first numerical investigation of this material that takes into account genuine quantum correlations, good agreement with the experimental findings is found. Our study contributes to uplifting tensor networks from conceptual tools to methods to describe real two-dimensional quantum materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

A reduced-order model for nonlinear radiative transfer problems based on moment equations and POD-Petrov-Galerkin projection of the normalized Boltzmann transport equation

A data-driven projection-based reduced-order model (ROM) for nonlinear thermal radiative transfer (TRT) problems is presented. The TRT ROM is formulated by (i) a hierarchy of low-order quasidiffusion (aka variable Eddington factor) equations for moments of the radiation intensity and (ii) the normalized Boltzmann transport equation (BTE). The multilevel system of moment equations is derived by projection of the BTE onto a sequence of subspaces which represent elements of the phase space of the problem. Exact closure for the moment equations is provided by the Eddington tensor. A Petrov-Galerkin (PG) projection of the normalized BTE is formulated using a proper orthogonal decomposition (POD) basis representing the normalized radiation intensity over the whole phase space and time. The Eddington tensor linearly depends on the solution of the normalized BTE. By linear superposition of the POD basis functions, a low-rank expansion of the Eddington tensor is constructed with coefficients defined by the PG projected normalized BTE. The material energy balance (MEB) equation is coupled with the effective gray low-order equations which exist on the same dimensional scale as the MEB equation. The resulting TRT ROM is structure and asymptotic preserving. A detailed analysis of the ROM is performed on the classical Fleck-Cummings (F-C) TRT multigroup test problem in 2D geometry. Numerical results are presented to demonstrate the ROM's effectiveness in the simulation of radiation wave phenomena. Importantly, the ROM is shown to produce solutions with sufficiently high accuracy while using low-rank approximation of the normalized BTE solution. Essential physical characteristics of supersonic radiation wave are preserved in the ROM solutions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-X includes an exhaustive sampling of (meta-)stable equilibrium structures—comprised of constitutional/structural isomers and stereoisomers, e.g., enantiomers and diastereomers (including cis-/trans- and conformational isomers)—as well as 100 non-equilibrium structural variations thereof to reach a total of ≈4.2 million molecular structures. Computed at the tightly converged quantum-mechanical PBE0+MBD level of theory, QM7-X contains global (molecular) and local (atom-in-a-molecule) properties ranging from ground state quantities (such as atomization energies and dipole moments) to response quantities (such as polarizability tensors and dispersion coefficients). By providing a systematic, extensive, and tightly-converged dataset of quantum-mechanically computed physicochemical properties, we expect that QM7-X will play a critical role in the development of next-generation machine-learning based models for exploring greater swaths of CCS and performing in silico design of molecules with targeted properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Magnetic properties of the Ising-like rare earth pyrosilicate: D-Er 2 Si 2 O 7

Ising-like spin-1/2 magnetic materials are of interest for their ready connection to theory, particularly in the context of quantum critical behavior. In this work we report detailed studies of the magnetic properties of a member of the rare earth pyrosilicate family, D-Er 2 Si 2 O 7 , which is known to display a highly anisotropic Ising-like g-tensor and effective spin-1/2 magnetic moments. We used powder neutron diffraction, powder inelastic neutron spectroscopy (INS), and single crystal AC susceptibility to characterize its magnetic properties. Neutron diffraction enabled us to determine the magnetic structure below the known transition temperature (T N = 1.9 K) in zero field, confirming that the magnetic state is a four-sublattice antiferromagnetic structure with two non-collinear Ising axes, as was previously hypothesized. Our powder INS data revealed a gapped excitation at zero field, consistent with anisotropic (possibly Ising) exchange. An applied field of 1 T produces a mode softening, which is consistent with a field-induced second order phase transition. To assess the relevance of D-Er 2 Si 2 O 7 to the transverse field Ising model, we performed AC susceptibility measurements on a single crystal with the magnetic field oriented in the direction transverse to the Ising axes. This revealed a transition at 2.65 T at 0.1 K, a field significantly higher than the mode-softening field observed by powder INS, showing that the field-induced phase transitions are highly field-direction dependent as expected. Furthermore, these measurements suggest that D-Er 2 Si 2 O 7 may be a candidate for further exploration related to the transverse field Ising model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Extending Badger's rule. I. The relationship between energy and structure in hydrogen bonds

Here, we derive a new expression for the strength of a hydrogen bond (V HB ) in terms of the elongation of the covalent bond of the donor fragment participating in the hydrogen bond (Δr HB ) and the intermolecular coordinates R (separation between the heavy atoms) and θ (deviation of the hydrogen bond from linearity). The expression includes components describing the covalent D–H bond of the hydrogen bond donor via a Morse potential, the Pauli repulsion, and electrostatic interactions between the constituent fragments using a linear expansion of their dipole moment and a quadratic expansion of their polarizability tensor. We fitted the parameters of the model using ab initio electronic structure results for six hydrogen bonded dimers, namely, NH 3 –NH 3 , H 2 O–H 2 O, HF–HF, H 2 O–NH 3 , HF–H 2 O, and HF–NH 3 , and validated its performance for extended parts of their potential energy surfaces, resulting in a mean absolute error ranging from 0.07 to 0.31 kcal/mol. The derived expression describes the energy–structure relationship in terms of a single structural parameter, namely, the elongation of the donor’s covalent bond (Δr HB ), and suggests the novel relationship of 8.0 kcal/mol pm −1 (or 0.8 kcal/mol per 0.001 Å elongation). This structural parameter is easily obtained from theory and can serve as the single descriptor of the strength of individual hydrogen bonds.

Santis, Garrett D. [Univ. of Washington, Seattle, ↗

DOE OSTI2026

FLAG review 2024

We review lattice results related to pion, kaon, 𝐷-meson, 𝐵-meson, and nucleon physics with the aim of making them easily accessible to the nuclear and particle physics communities. More specifically, we report on the determination of the light-quark masses, the form factor 𝑓+⁡(0) arising in the semileptonic 𝐾 → 𝜋 transition at zero momentum transfer, as well as the decay-constant ratio 𝑓 𝐾 ⁡/𝑓 𝜋 and its consequences for the Cabibbo–Kobayashi–Maskawa (CKM) matrix elements 𝑉 𝑢⁢𝑠 and 𝑉 𝑢⁢𝑑 . We review the determination of the 𝐵 𝐾 parameter of neutral kaon mixing as well as the additional four 𝐵 parameters that arise in theories of physics beyond the Standard Model. For the heavy-quark sector, we provide results for 𝑚 𝑐 and 𝑚 𝑏 as well as those for the decay constants, form factors, and mixing parameters of charmed and bottom mesons and baryons. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. We review the status of lattice determinations of the strong coupling constant 𝛼 𝑠 . We review the determinations of nucleon charges from the matrix elements of both isovector and flavor-diagonal axial, scalar and tensor local quark bilinears, and momentum fraction, helicity moment and the transversity moment from one-link quark bilinears. We also review determinations of scale-setting quantities. Finally, in this review we have added a new section on the general definition of the low-energy limit of the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1987

Adaptive momentum management for large space structures

Momentum management is discussed for a Large Space Structure (LSS) with the structure selected configuration being the Initial Orbital Configuration (IOC) of the dual keel space station. The external forces considered were gravity gradient and aerodynamic torques. The goal of the momentum management scheme developed is to remove the bias components of the external torques and center the cyclic components of the stored angular momentum. The scheme investigated is adaptive to uncertainties of the inertia tensor and requires only approximate knowledge of principle moments of inertia. Computational requirements are minimal and should present no implementation problem in a flight type computer and the method proposed is shown to be effective in the presence of attitude control bandwidths as low as .01 radian/sec.

Hahn, E.↗

NASA NTRS1987

Adaptive momentum management for the dual keel Space Station

The report discusses momentum management for a large space structure with the structure selected configuration being the Initial Orbital Configuration of the dual-keel Space Station. The external torques considered were gravity gradient and aerodynamic torques. The goal of the momentum management scheme developed is to remove the bias components of the external torques and center the cyclic components of the stored angular momentum. The scheme investigated is adaptive to uncertainties of the inertia tensor and requires only approximate knowledge of principal moments of inertia. Computational requirements are minimal and should present no implementation problem in a flight-type computer. The method proposed is shown to be effective in the presence of attitude control bandwidths as low as 0.01 radian/sec.

Hopkins, M.↗

NASA NTRS1992

Compressible homogeneous shear: Simulation and modeling

Compressibility effects were studied on turbulence by direct numerical simulation of homogeneous shear flow. A primary observation is that the growth of the turbulent kinetic energy decreases with increasing turbulent Mach number. The sinks provided by compressible dissipation and the pressure dilatation, along with reduced Reynolds shear stress, are shown to contribute to the reduced growth of kinetic energy. Models are proposed for these dilatational terms and verified by direct comparison with the simulations. The differences between the incompressible and compressible fields are brought out by the examination of spectra, statistical moments, and structure of the rate of strain tensor.

Sarkar, S.↗

NASA NTRS1991

Compressible homogeneous shear - Simulation and modeling

Sarkar, S.↗

NASA NTRS1979

On nuclear spin statistics in rotational transition intensities in tetrahedral AB4 molecules

A general expression is derived for the integrated intensity of rotational transitions in the vibronic ground state of tetrahedral molecules, taking into account the nuclear spin statistics. It is shown that the ratio of this expression to previously published spin-free integrated intensities depends only on the tensor character N of the operator driving the transition, the appropriate rotational quantum numbers J and J', and the nuclear spin of the identical nuclei. Tables are given for N = 3, 4 and J no more than 50, which enable the calculation of integrated intensities for octopole and hexadecapole collision-induced dipole-moment transitions, centrifugal-distortion-induced dipole-moment transitions, and centrifugal-distortion-induced anisotropic-polarizability-tensor Raman transitions.

Rosenberg, A.↗

DOE OSTI2020

Quantum field theory of topological spin dynamics

Here, we develop a field theory of quantum magnets and magnetic (semi)metals, which is suitable for the analysis of their universal and topological properties. The systems of interest include collinear, coplanar, and general noncoplanar magnets. At the basic level, we describe the dynamics of magnetic moments using smooth vector fields in the continuum limit. Dzyaloshinskii-Moriya interaction is captured by a non-Abelian vector gauge field, and chiral spin couplings related to topological defects appear as higher-rank antisymmetric tensor gauge fields. We distinguish type-I and type-II magnets by their equilibrium response to the non-Abelian gauge flux, and characterize the resulting lattices of skyrmions and hedgehogs, the spectra of spin waves, and the chiral response to external perturbations. The general spin-orbit coupling of electrons is similarly described by non-Abelian gauge fields, including higher-rank tensors related to the electronic Berry flux. Itinerant electrons and local moments exchange their gauge fluxes through Kondo and Hund interactions. Hence, by utilizing gauge fields, this theory provides a unifying physical picture of “intrinsic” and “topological” anomalous Hall effects, spin-Hall effects, and other correlations between the topological properties of electrons and moments. We predict “topological” magnetoelectric effect in materials prone to hosting hedgehogs. Links to experiments and model calculations are provided by deriving the couplings and gauge fields from generic microscopic models, including the Hubbard model with spin-orbit interactions. Much of the formal analysis is generalized to d spatial dimensions in order to access the $π_{d–1}(S^{d–1})$ homotopy classification of the magnetic hedgehog topological defects, and establish the possibility of novel quantum spin liquids that exhibit a fractional magnetoelectric effect. However, we emphasize the form of all results in the physically relevant $\textit{d}$ = 3 dimensions, and discuss a few applications to topological magnetic conductors like Mn 3 Sn and Pr 2 Ir 2 O 7 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗