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Results for “Solution scattering”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Predicting RNA structure and dynamics with deep learning and solution scattering

Advanced deep learning and statistical methods can predict structural models for RNA molecules. However, RNAs are flexible, and it remains difficult to describe their macromolecular conformations in solutions where varying conditions can induce conformational changes. Small-angle x-ray scattering (SAXS) in solution is an efficient technique to validate structural predictions by comparing the experimental SAXS profile with those calculated from predicted structures. There are two main challenges in comparing SAXS profiles to RNA structures: the absence of cations essential for stability and charge neutralization in predicted structures and the inadequacy of a single structure to represent RNA’s conformational plasticity. We introduce a solution conformation predictor for RNA (SCOPER) to address these challenges. This pipeline integrates kinematics-based conformational sampling with the innovative deep learning model, IonNet, designed for predicting Mg 2+ ion binding sites. Validated through benchmarking against 14 experimental data sets, SCOPER significantly improved the quality of SAXS profile fits by including Mg 2+ ions and sampling of conformational plasticity. We observe that an increased content of monovalent and bivalent ions leads to decreased RNA plasticity. Therefore, carefully adjusting the plasticity and ion density is crucial to avoid overfitting experimental SAXS data. SCOPER is an efficient tool for accurately validating the solution state of RNAs given an initial, sufficiently accurate structure and provides the corrected atomistic model, including ions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Structural analyses of macromolecules by solution scattering (CRADA Final Report)

New innovative Small Angle X-ray Scattering (SAXS) methods to visualized macromolecules in solution at low resolution has led the SIBYLS group at Lawrence Berkeley Lab in being a world leader in biological SAXS. This research is particularly important now as LBNL establishes high-priority research topics including molecular to mesoscale analysis. This new expanding area of research relies on and ties in with our efforts towards developing a solution structure modeling tool for RNA structure prediction. Due to the pandemic our efforts focused on the SARS-CoV-2 proteins and RNA interactions. Specifically, we characterized SARS-CoC-2 proteins interaction with RNA (Wilanowski et al. 2021 -Hammel group) and Nucleoprotein interaction with RNA (Schneidman group).

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1977

Single scattering solution for radiative transfer through Rayleigh and aerosol atmosphere

A solution is presented to the radiative transfer of the solar irradiation through a turbid atmosphere, based on the single-scattering approximation, i.e., an assumption that a photon that underwent scattering either leaves the top of the atmosphere or strikes the surface. The solution depends on a special idealization of the scattering phase function of the aerosols. The equations developed are subsequently applied to analyze quantitatively the enhancement of the surface irradiation and the enhancement of the scattered radiant emittance as seen from above the atmosphere, caused by the surface reflectance and atmospheric back scattering. An order of magnitude error analysis is presented.

Otterman, J.↗
DOE OSTI2023

Scattering solution of an interacting Hamiltonian for the electronic control of molecular spin qubits

We theoretically study how a scattered electron can entangle molecular spin qubits (MSQs). This requires solving the inelastic transport of a single electron through a scattering region described by a tight-binding interacting Hamiltonian. We accomplish this using a Green's-function solution. We can model realistic physical implementations of MSQs by parametrizing the tight-binding Hamiltonian with first-principles descriptions of magnetic anisotropy and exchange interactions. As a result, we find that, for two-MSQ systems with inversion symmetry, projective measurement of the spin degree of freedom of the scattered electron offers probabilistic control of the degree of entanglement between the MSQs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1973

Numerical comparisons of a modified Rayleigh approach with other rough surface EM scattering solutions.

A modification of the classical Rayleigh technique utilizing the fast Fourier transform, developed into the so-called Rayleigh-FFT method for electromagnetic scattering, is shown to obtain valid scattering results from arbitrary irregular periodic structures composed of a rough layer over a rough half-space. The considerable usefulness of the Rayleigh approach is thus established, and Beckmann's (1968) contention (that the convergence of the method is reasonably rapid only if the roughness is very slight) is refuted.

Jiracek, G. R.↗
NASA NTRS1981

Limiting cases of the small-angle scattering approximation solutions for the propagation of laser beams in anisotropic scattering media

The propagation of photons in a medium with strongly anisotropic scattering is a problem with a considerable history. Like the propagation of electrons in metal foils, it may be solved in the small-angle scattering approximation by the use of Fourier-transform techniques. In certain limiting cases, one may even obtain analytic expressions. This paper presents some of these results in a model-independent form and also illustrates them by the use of four different phase-function models. Sample calculations are provided for comparison purposes

Box, M. A.↗
NASA NTRS1994

A fast numerical solution of scattering by a cylinder: Spectral method for the boundary integral equations

It is known that the exact analytic solutions of wave scattering by a circular cylinder, when they exist, are not in a closed form but in infinite series which converges slowly for high frequency waves. In this paper, we present a fast number solution for the scattering problem in which the boundary integral equations, reformulated from the Helmholtz equation, are solved using a Fourier spectral method. It is shown that the special geometry considered here allows the implementation of the spectral method to be simple and very efficient. The present method differs from previous approaches in that the singularities of the integral kernels are removed and dealt with accurately. The proposed method preserves the spectral accuracy and is shown to have an exponential rate of convergence. Aspects of efficient implementation using FFT are discussed. Moreover, the boundary integral equations of combined single and double-layer representation are used in the present paper. This ensures the uniqueness of the numerical solution for the scattering problem at all frequencies. Although a strongly singular kernel is encountered for the Neumann boundary conditions, we show that the hypersingularity can be handled easily in the spectral method. Numerical examples that demonstrate the validity of the method are also presented.

Hu, Fang Q.↗
DOE OSTI2026

Ultrafast population and structural dynamics of a Ni-bipyridine photoredox catalyst reveal a significant deactivation pathway

The ultrafast excited state pathways and dynamics of NiII-bipyridine complexes influence the yield of photochemical processes involved in their catalytic cross-coupling reactions. Here we present ultrafast Ni K x-ray emission spectroscopy (XES) and x-ray solution scattering (XSS) of a NiII-bipyridine aryl halide complex, [Ni(t-Bubpy)(o-tol)Br], to quantify the excited state population dynamics and structural changes of the pre-catalyst. Due to the local spin-sensitivity of XES, the population dynamics of metal-to-ligand charge transfer (MLCT) and metal-centered (MC) excited states is established. A rapid ground state recovery pathway is newly identified, representing a significant deactivation pathway during photocatalysis. Furthermore, the pseudotetrahedral structure of the long-lived MC excited state is unambiguously identified and refined by XSS. The results advance our understanding of the ultrafast relaxation mechanisms that impact the photocatalytic mechanism and yield for NiII-bipyridine aryl halide cross-coupling catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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.↗
NASA NTRS1982

A tutorial solution to scattering of radiation in a thin atmosphere bounded below by a diffusely reflecting, absorbing surface

A simple tutorial method, based on a photon tracking procedure, is described to determine the spherical albedo for a thin atmosphere overlying a reflecting surface. This procedure is used to provide a physical structure with which to interpret the more detailed but highly mathematical analyses presented. The final equations are shown to be in good numerical agreement with more exact solutions for thin atmospheres.

Buglia, J. J.↗
NASA NTRS1991

Method of moment solutions to scattering problems in a parallel processing environment

This paper describes the implementation of a parallelized method of moments (MOM) code into an interactive workstation environment. The workstation allows interactive solid body modeling and mesh generation, MOM analysis, and the graphical display of results. After describing the parallel computing environment, the implementation and results of parallelizing a general MOM code are presented in detail.

Cwik, Tom↗
NASA NTRS2016

A FDTD Solution of Scattering of Laser Beam with Orbital Angular Momentum by Dielectric Particles: Far-Field Characteristics

Electromagnetic (EM) beams with orbital angular momentum (OAM) may have great potential applications in communication technology and in remote sensing of the Earth-atmosphere system and outer planets. Study of their interaction with optical lenses and dielectric or metallic objects, or scattering of them by particles in the Earth-atmosphere system, is a necessary step to explore the advantage of the OAM EM beams. In this study, the 3-dimensional (3D) scattered-field (SF) finite-difference time domain (FDTD) technique with the convolutional perfectly matched layer (CPML) absorbing boundary conditions (ABC) is applied to calculate the scattering of the purely azimuthal (the radial mode number is assumed to be zero) Laguerre–Gaussian (LG) beams with the OAM by dielectric particles. We found that for OAM beam׳s interaction with dielectric particles, the forward-scattering peak in the conventional phase function (P11) disappears, and light scattering peak occurs at a scattering angle of ~15° to 45°. The disappearance of forward-scattering peak means that, in laser communications most of the particle-scattered noise cannot enter the receiver, thus the received light is optimally the original OAM-encoded signal. This feature of the OAM beam also implies that in lidar remote sensing of the atmospheric particulates, most of the multiple-scattering energy will be off lidar sensors, and this may result in an accurate profiling of particle layers in the atmosphere or in the oceans by lidar, or even in the ground when a ground penetration radar (GPR) with the OAM is applied. This far-field characteristics of the scattered OAM light also imply that the optical theorem, which is derived from plane-parallel wave scattering case and relates the forward scattering amplitude to the total cross section of the scatterer, is invalid for the scattering of OAM beams by dielectric particles.

Electromagnetic beams↗