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Results for “scattering matrix simulations”

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NASA NTRS2017

Detection of the Pairwise Kinematic Sunyaev-Zel'dovich Effect with BOSS DR11 and the Atacama Cosmology Telescope

We present a new measurement of the kinematic Sunyaev-Zel'dovich effect using data from the Atacama Cosmology Telescope (ACT) and the Baryon Oscillation Spectroscopic Survey (BOSS). Using 600 square degrees of overlapping sky area, we evaluate the mean pairwise baryon momentum associated with the positions of 50,000 bright galaxies in the BOSS DR11 Large Scale Structure catalog. A non-zero signal arises from the large-scale motions of halos containing the sample galaxies. The data fits an analytical signal model well, with the optical depth to microwave photon scattering as a free parameter determining the overall signal amplitude. We estimate the covariance matrix of the mean pairwise momentum as a function of galaxy separation, using microwave sky simulations, jackknife evaluation, and bootstrap estimates. The most conservative simulation-based errors give signal-to-noise estimates between 3.6 and 4.1 for varying galaxy luminosity cuts. We discuss how the other error determinations can lead to higher signal-to-noise values, and consider the impact of several possible systematic errors. Estimates of the optical depth from the average thermal Sunyaev-Zel'dovich signal at the sample galaxy positions are broadly consistent with those obtained from the mean pairwise momentum signal.

De Bernardis, F.↗

NASA NTRS2021

Polarimetric sensitivity of light-absorbing carbonaceous aerosols over ocean: A theoretical assessment

Visible-light-absorbing carbonaceous aerosols within the boundary layer affect the radiance and polarization states of the radiation at the top of the atmosphere. Remote sensing from suborbital and satellite-based platforms utilizes these radiance and polarization signals to retrieve the key properties of these aerosols. Recent retrieval algorithms have shown a progressive trend toward including multi-angular and multi-spectral polarimetric measurements to produce better retrieval accuracy in comparison to those using measurements based on a single viewing angle. Here, we perform a theoretical investigation of the top of atmosphere (TOA) radiance-related reflectance factor (bidirectional reflectance factor (BRF)) and the two types of polarimetry-related factors (polarized bidirectional reflectance factor (pBRF) and the degree of linear polarization (DoLP)) for different types of atmospheric light-absorbing carbonaceous aerosols as a function of particle size distribution. We selected three polarimetric bands corresponding to those utilized by NASA's Airborne Multiangle SpectroPolarimetric Imager (AirMSPI)—near-UV (470 nm), visible (660 nm), and near-infrared (865 nm)—for our simulations which were performed over ocean surface using the successive order of scattering (SOS) algorithm coupled to a Lorenz-Mie aerosol optics model. The analysis of particle phase matrix elements indicates a close relationship between the angular dependencies of DoLP and associated phase matrix components at the shortest polarimetric band (470 nm). Using Jacobian analysis, we find that the radiance- and polarimetry-related reflectance factors of weakly light-absorbing aerosols, such as brown carbon, are more sensitive to changes in particle size and imaginary refractive index in comparison with those of black carbon, which is strongly light-absorbing. Our results suggest that the DoLP data could be used by future retrieval algorithms for reliably estimating microphysical properties of absorbing carbonaceous aerosols with imaginary refractive index less than 0.4.

refractive index↗

DOE OSTI2024

Resolved resonance region evaluations of n+ 206,207,208 Pb for fast spectrum applications

Resolved resonance region evaluations of the major isotopes of natural lead, 206 Pb, 207 Pb, 208 Pb, have been per formed to support the development of Generation IV reactors. In this study, validation of nuclear data for lead fast reactors was performed with simulations of shielding benchmarks, integral critical benchmarks, and quasi-differential scattering measurements. Sensitivity analyses of these systems showed that elastic scattering reactions above 100 keV were the dominant reactions driving system performance. The resolved resonance regions (RRRs) of the lead isotopes extend past 100 keV, making the RRR an ideal starting point to evaluate lead cross sections. Since the R-matrix requires knowledge of bound, distant, and observed resonances, it was necessary to evaluate from 10 -5 eV up to the respective limit of the RRR. The 208 Pb RRR evaluation was extended to 1.5 MeV in order to obtain resonance parameters used to calculate new elastic scattering angular distributions up to 1.5 MeV. Resonance parameter uncertainties and covariance were generated using the R-matrix code SAMMY. The new RRR parameters show a direct improvement to the scattering kernel below 1.5 MeV which in turn greatly improves fast critical experiments over ENDF/B-VIII.0.

206Pb↗

NASA NTRS1989

A new technique for simulating composite material. Task 2: Analytical solutions with Generalized Impedance Boundary Conditions (GIBCs)

The diffraction problem associated with a multilayer material slab recessed in a perfectly conducting ground plane is formulated and solved via the Generalized Scattering Matrix Formulation (GSMF) in conjunction with the dual integral equation approach. The multilayer slab is replaced by a surface obeying a generalized impedance boundary condition (GIBC) to facilitate the computation of the pertinent Wiener Hopf split functions and their zeros. Both E(sub z) and H(sub z) polarizations are considered and a number of scattering patterns are presented, some of which are compared to exact results available for a homogeneous recessed slab.

Ricoy, M. A.↗

NASA NTRS1985

Numerical Techniques for Scattering from Submerged Objects

To represent the final results in terms of matrices, one expands all appropriate physical quantities in terms of partial wave basis states. This includes expansions for the incident and scattered fields and the surface quantities. The method then utilizes the Huygen-Poincare integral representation for both the exterior and interior solutions, leading to the required matrix equations. One thus deals with matrix equations, the complexity of which depends on the nature of the problem. It is shown that in general a transition matrix T can be obtained relating the incident field A with the scattered field f having the form T = PQ(-1), where f = TA. The structure of Q can be quite complicated and can itself be composed of other matrix inversions such as arise from layered objects. Recent improvements in this method appropriate for a variety of physical problems are focused on, and on their implementation. Results are outlined from scattering simulations for very elongated submerged objects and resonance scattering from elastic solids and shells. The final improvement concerns eigenfunction expansions of surface terms, arising from solution of the interior problem, obtained via a preconditioning technique. This effectively reduces the problem to that of obtaining eigenvalues of a Hermitian operator. This formalism is reviewed for scattering from targets that are rigid, sound-soft, acoustic, elastic solids, elastic shells, and elastic layered objects. Two sets of the more interesting results are presented. The first concerns scattering from elongated objects, and the second to thin elastic spheroids.

Werby, M. F.↗

NASA NTRS1993

Quantification of uncertainties in composites

An integrated methodology is developed for computationally simulating the probabilistic composite material properties at all composite scales. The simulation requires minimum input consisting of the description of uncertainties at the lowest scale (fiber and matrix constituents) of the composite and in the fabrication process variables. The methodology allows the determination of the sensitivity of the composite material behavior to all the relevant primitive variables. This information is crucial for reducing the undesirable scatter in composite behavior at its macro scale by reducing the uncertainties in the most influential primitive variables at the micro scale. The methodology is computationally efficient. The computational time required by the methodology described herein is an order of magnitude less than that for Monte Carlo Simulation. The methodology has been implemented into the computer code PICAN (Probabilistic Integrated Composite ANalyzer). The accuracy and efficiency of the methodology/code are demonstrated by simulating the uncertainties in the heat-transfer, thermal, and mechanical properties of a typical laminate and comparing the results with the Monte Carlo simulation method and experimental data. The important observation is that the computational simulation for probabilistic composite mechanics has sufficient flexibility to capture the observed scatter in composite properties.

Liaw, D. G.↗

DOE OSTI2024

Quantum tensor network algorithms for evaluation of spectral functions on quantum computers

We investigate quantum algorithms derived from tensor networks to simulate the static and dynamic properties of quantum many-body systems. Using a sequentially prepared quantum circuit representation of a matrix product state (MPS) that we call a quantum tensor network (QTN), we demonstrate algorithms to prepare ground and excited states on a quantum computer and apply them to molecular nanomagnets (MNMs) as a paradigmatic example. In this setting, we develop two approaches for extracting the spectral correlation functions measured in neutron-scattering experiments: (a) a generalization of the SWAP test for computing wave function overlaps and, (b) a generalization of the notion of matrix product operators to the QTN setting which generates a linear combination of unitaries. The latter method is discussed in detail for translationally invariant spin-half systems, where it is shown to reduce the qubit resource requirements compared with the SWAP method and may be generalized to other systems. We demonstrate the versatility of our approaches by simulating spin-1/2 and spin-3/2 MNMs, with the latter being an experimentally relevant model of a Cr$^{3+}_{8}$ ring. Here, our approach has qubit requirements that are independent of the number of constituents of the many-body system and scale only logarithmically with the bond dimension of the MPS representation, making them appealing for implementation on near-term quantum hardware with mid-circuit measurement and reset.

Neutron scattering↗

DOE OSTI2022

Extracting Inelastic Scattering Cross Sections for Finite and Aperiodic Materials from Electronic Dynamics Simulations

Explicit time-dependent electronic structure theory methods are increasingly prevalent in the areas of condensed matter physics and quantum chemistry, with the broad-band optical absorptivity of molecular and small condensed-phase systems nowadays routinely studied with such approaches. Here, in this paper, it is demonstrated that electronic dynamics simulations can similarly be employed to study cross sections for the scattering-induced electronic excitations probed in nonresonant inelastic X-ray scattering and momentum-resolved electron energy loss spectroscopies. A method is put forth for evaluating the electronic dynamic structure factor, which involves the application of a momentum boost-type perturbation and transformation of the resulting reciprocal space density fluctuations into the frequency domain. Good agreement is first demonstrated between the dynamic structure factor extracted from these electronic dynamics simulations and the corresponding transition matrix elements from linear response theory. The method is then applied to some extended (quasi)one-dimensional systems, for which the wave vector becomes a good quantum number in the thermodynamic limit. Finally, the dispersion of many-body excitations in a series of hydrogen-terminated graphene flakes (and twisted bilayers thereof) is investigated to highlight the utility of the presented approach for capturing morphology-dependent effects in the inelastic scattering cross sections of nanostructured and/or noncrystalline materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2023

Single-Scattering Properties of Ellipsoidal Dust Aerosols Constrained By Measured Dust Shape Distributions

Most global aerosol models approximate dust as spherical particles, whereas most remote sensing retrieval algorithms approximate dust as spheroidal particles with a shape distribution that conflicts with measurements. These inconsistent and inaccurate shape assumptions generate biases in dust single-scattering properties. Here, we obtain dust single-scattering properties by approximating dust as triaxial ellipsoidal particles with observationally constrained shape distributions. We find that, relative to the ellipsoidal dust optics obtained here, the spherical dust optics used in most aerosol models underestimate dust single-scattering albedo, mass extinction efficiency, and asymmetry parameter for almost all dust sizes in both the shortwave and longwave spectra. We further find that the ellipsoidal dust optics are in substantially better agreement with observations of the scattering matrix and linear depolarization ratio than the spheroidal dust optics used in most retrieval algorithms. However, relative to observations, the ellipsoidal dust optics overestimate the lidar ratio by underestimating the backscattering intensity by a factor of ∼2. This occurs largely because the computational method used to simulate ellipsoidal dust optics (i.e., the improved geometric optics method) underestimates the backscattering intensity by a factor of ∼2 relative to other computational methods (e.g., the physical geometric optics method). We conclude that the ellipsoidal dust optics with observationally constrained shape distributions can help improve global aerosol models and possibly remote sensing retrieval algorithms that do not use the backscattering signal.

Dust↗

NASA NTRS1981

Effects of multiple scattering and surface albedo on the photochemistry of the troposphere

The effect of treatment of incoming solar radiation on the photochemistry of the troposphere is discussed. A one dimensional photochemical model of the troposphere containing the species of the nitrogen, oxygen, carbon, hydrogen, and sulfur families was developed. The vertical flux is simulated by use of the parameterized eddy diffusion coefficients. The photochemical model is coupled to a radiative transfer model that calculates the radiation field due to the incoming solar radiation which initiates much of the photochemistry of the troposphere. Vertical profiles of tropospheric species were compared with the Leighton approximation, radiative transfer, matrix inversion model. The radiative transfer code includes the effects of multiple scattering due to molecules and aerosols, pure absorption, and surface albedo on the transfer of incoming solar radiation. It is indicated that significant differences exist for several key photolysis frequencies and species number density profiles between the Leighton approximation and the profiles generated with, radiative transfer, matrix inversion technique. Most species show enhanced vertical profiles when the more realistic treatment of the incoming solar radiation field is included

Augustsson, T. R.↗

DOE OSTI2023

Quantum beats in two-color photoionization to the spin-orbit split continuum of Ar

We report a study of the quantum beats in two-color photoionization of argon. An attosecond extreme ultraviolet pulse train prepares an electronic wave packet of definite odd parity, with total angular momentum J = 1, targeting the states between 14.0 and 14.5 eV from the ground state. Two-photon ionization of this wave packet with a tunable infrared probe pulse makes the constituent states interfere in both continuum channels, corresponding to the core angular momenta j c = 1/2 and 3/2, respectively. We analyze photoelectron spectrograms as a function of the time delay of the probe pulse and identify oscillations due to several pairs of states through Fourier decomposition. We observe phase differences between the corresponding beat signals in the two spin-orbit split continua. Comparison of theoretical simulations with the experimental measurements allows us to interpret the amplitudes and phases of ionization signals. Furthermore, we express the observed phase differences in terms of the off-diagonal elements of the short-range scattering matrix and the dipole matrix elements to the continuum eigenchannels.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Using magnetic dynamics to measure the spin gap in a candidate Kitaev material

Spin-orbit entangled materials have attracted widespread interest due to the novel magnetic phenomena arising from the interplay between spin-orbit coupling and electronic correlations. However, the intricate nature of spin interactions within Kiteav materials complicates the precise measurement of low-energy spin excitations. Using Na 2 Co 2 TeO 6 as an example, we study these low-energy spin excitations using the time-resolved resonant elastic x-ray scattering (tr-REXS). Our observations unveil remarkably slow spin dynamics at the magnetic peak, whose recovery timescale is several nanoseconds. This timescale aligns with the extrapolated spin gap of ~1 μeV, obtained by density matrix renormalization group (DMRG) simulations in the thermodynamic limit. The consistency demonstrates the efficacy of tr-REXS in discerning low-energy spin gaps inaccessible to conventional spectroscopic techniques.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Defects vibrations engineering for enhancing interfacial thermal transport in polymer composites

To push upper boundaries of thermal conductivity in polymer composites, understanding of thermal transport mechanisms is crucial. Despite extensive simulations, systematic experimental investigation on thermal transport in polymer composites is limited. To better understand thermal transport processes, we design polymer composites with perfect fillers (graphite) and defective fillers (graphite oxide), using polyvinyl alcohol (PVA) as a matrix model. Measured thermal conductivities of ~1.38 ± 0.22 W m -1 K -1 in PVA/defective filler composites is higher than those of ~0.86 ± 0.21 W m -1 K -1 in PVA/perfect filler composites, while measured thermal conductivities in defective fillers are lower than those of perfect fillers. We identify how thermal transport occurs across heterogeneous interfaces. Thermal transport measurements, neutron scattering, quantum mechanical modeling, and molecular dynamics simulations reveal that vibrational coupling between PVA and defective fillers at PVA/filler interfaces enhances thermal conductivity, suggesting that defects in polymer composites improve thermal transport by promoting this vibrational coupling.

42 ENGINEERING↗

NASA NTRS1991

Probabilistic micromechanics for metal matrix composites

A probabilistic micromechanics-based nonlinear analysis procedure is developed to predict and quantify the variability in the properties of high temperature metal matrix composites. Monte Carlo simulation is used to model the probabilistic distributions of the constituent level properties including fiber, matrix, and interphase properties, volume and void ratios, strengths, fiber misalignment, and nonlinear empirical parameters. The procedure predicts the resultant ply properties and quantifies their statistical scatter. Graphite copper and Silicon Carbide Titanlum Aluminide (SCS-6 TI15) unidirectional plies are considered to demonstrate the predictive capabilities. The procedure is believed to have a high potential for use in material characterization and selection to precede and assist in experimental studies of new high temperature metal matrix composites.

Engelstad, S. P.↗

NASA NTRS2014

Assessment of the Accuracy of the Conventional Ray-Tracing Technique: Implications in Remote Sensing and Radiative Transfer Involving Ice Clouds.

A fundamental problem in remote sensing and radiative transfer simulations involving ice clouds is the ability to compute accurate optical properties for individual ice particles. While relatively simple and intuitively appealing, the conventional geometric-optics method (CGOM) is used frequently for the solution of light scattering by ice crystals. Due to the approximations in the ray-tracing technique, the CGOM accuracy is not well quantified. The result is that the uncertainties are introduced that can impact many applications. Improvements in the Invariant Imbedding T-matrix method (II-TM) and the Improved Geometric-Optics Method (IGOM) provide a mechanism to assess the aforementioned uncertainties. The results computed by the II-TMþIGOM are considered as a benchmark because the IITM solves Maxwell's equations from first principles and is applicable to particle size parameters ranging into the domain at which the IGOM has reasonable accuracy. To assess the uncertainties with the CGOM in remote sensing and radiative transfer simulations, two independent optical property datasets of hexagonal columns are developed for sensitivity studies by using the CGOM and the II-TMþIGOM, respectively. Ice cloud bulk optical properties obtained from the two datasets are compared and subsequently applied to retrieve the optical thickness and effective diameter from Moderate Resolution Imaging Spectroradiometer (MODIS) measurements. Additionally, the bulk optical properties are tested in broadband radiative transfer (RT) simulations using the general circulation model (GCM) version of the Rapid Radiative Transfer Model (RRTMG) that is adopted in the National Center for Atmospheric Research (NCAR) Community Atmosphere Model (CAM, version 5.1). For MODIS retrievals, the mean bias of uncertainties of applying the CGOM in shortwave bands (0.86 and 2.13 micrometers) can be up to 5% in the optical thickness and as high as 20% in the effective diameter, depending on cloud optical thickness and effective diameter. In the MODIS infrared window bands centered at 8.5, 11, and 12 micrometers biases in the optical thickness and effective diameter are up to 12% and 10%, respectively. The CGOM-based simulation errors in ice cloud radiative forcing calculations are on the order of 10Wm(exp 2).

remote sensing↗

DOE OSTI2023

Spectral function of the $J_1$ – $J_2$ Heisenberg model on the triangular lattice

Spectral probes, such as neutron scattering, are crucial for characterizing excitations in quantum many-body systems and the properties of quantum materials. Among the most elusive phases of matter are quantum spin liquids, which have no long-range order even at zero temperature and host exotic fractionalized excitations with nontrivial statistics. These phases can occur in frustrated quantum magnets, such as the paradigmatic Heisenberg model with nearest- and next-nearest-neighbor exchange interactions on the triangular lattice, the so-called $J_1$ – $J_2$ model. In this work, we compute the spectral function using large-scale matrix product state simulations across the three different phases of this model's phase diagram, including a quantum spin-liquid phase at intermediate $J_2$/$J_1$. Despite a plethora of theoretical and experimental studies, the exact nature of this phase is still contested, with the dominant candidates being a gapped $\mathbb{Z}_2$, a gapless U(1) Dirac, and a spinon Fermi surface quantum spin-liquid state. We find a V-shaped spectrum near the center of the Brillouin zone ($Γ$ point), a key signature of a spinon Fermi surface, observed in prior neutron scattering experiments. However, we find a small gap near the $Γ$ point, ruling out such a phase. Furthermore, we find localized gapless excitations at the corner of the Brillouin zone boundary (K point) and the middle of the edge of the Brillouin zone boundary (M point), ruling out the gapped $\mathbb{Z}_2$ spin-liquid phase. Here, our results imply that the intermediate spin-liquid phase is a gapless $U(1)$ Dirac spin liquid, and provide clear signatures to detect this phase in future neutron scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Semiclassical treatment of bottomonium suppression and regeneration in 𝑝 + Pb collisions

Here, we study bottomonium suppression in 𝑝 + Pb relative to 𝑝 + 𝑝 collisions at center-of-mass energies of $\sqrt{s_{NN}}$ = 5.02 and 8.16 TeV. Specifically, we combine cold nuclear matter effects (nuclear modifications of the parton densities, energy loss, and momentum broadening) with those from hot nuclear matter (suppression and regeneration) by implementing the formation of a quark-gluon plasma in hydrodynamic simulations. Bottomonium transport in the quark-gluon plasma is evaluated semiclassically, employing two different reaction rates. The first includes quasifree inelastic scattering and gluodissociation employing a perturbative coupling to the medium. The second is based on in-medium 𝑇-matrix calculations where the input potential is constrained by lattice quantum chromodynamics to extract the bottomonium masses and dissociation rates. These semiclassical results are compared to previous calculations in an open quantum system approach and to the experimental data. Predictions for 𝜒 𝑏 suppression at $\sqrt{s_{NN}}$ = 8.16 TeV are also presented.

Physics - Physics of elementary particles and fiel↗

NASA NTRS1988

Identification of terrain cover using the optimum polarimetric classifier

A systematic approach for the identification of terrain media such as vegetation canopy, forest, and snow-covered fields is developed using the optimum polarimetric classifier. The covariance matrices for various terrain cover are computed from theoretical models of random medium by evaluating the scattering matrix elements. The optimal classification scheme makes use of a quadratic distance measure and is applied to classify a vegetation canopy consisting of both trees and grass. Experimentally measured data are used to validate the classification scheme. Analytical and Monte Carlo simulated classification errors using the fully polarimetric feature vector are compared with classification based on single features which include the phase difference between the VV and HH polarization returns. It is shown that the full polarimetric results are optimal and provide better classification performance than single feature measurements.

Kong, J. A.↗