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DOE OSTI2023

Coarse-grained methods for heterogeneous vesicles with phase-separated domains: Elastic mechanics of shape fluctuations, plate compression, and channel insertion

We develop coarse-grained particle approaches for studying the elastic mechanics of vesicles with heterogeneous membranes having phase-separated domains. We perform simulations both of passive shape fluctuations and of active systems where vesicles are subjected to compression between two plates or subjected to insertion into narrow channels. Analysis methods are developed for mapping particle configurations to continuum fields with spherical harmonics representations. Heterogeneous vesicles are found to exhibit rich behaviors where the heterogeneity can amplify surface two-point correlations, reduce resistance during compression, and augment vesicle transport times in channels. The developed methods provide general approaches for characterizing the mechanics of coarse-grained heterogeneous systems taking into account the roles of thermal fluctuations, geometry, and phase separation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Performance Improvements for the Griffin Transport Solvers

Griffin is a Multiphysics Object-Oriented Simulation Environment based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. Griffin includes a variety of deterministic radiation transport solvers for fixed source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. A code assessment performed in FY-20 identified two significant issues with the transport solvers in Griffin: first, the primary heterogeneous SN (discrete ordinates) transport solver based on continuous finite element methods required significant mesh refinement and higher memory usage compared to solvers based on the method of characteristic for equivalent accuracy. Second, the homogeneous PN (spherical harmonics expansion) transport solver did not adequately support polynomial refinement, which is a feature usually required for problems with spatial homogenization and pronounced streaming, typical in fast or gas-cooled reactor systems. To address the first issue, the development effort focused on the more promising discontinuous finite element method (DFEM)-based SN transport solver in Griffin. The addition of an asynchronous parallel transport sweeper and coarse mesh finite difference (CMFD) acceleration have rendered a superior heterogeneous SN transport capability for multiphysics problems that requires far less computing resources in terms of both CPU time and memory usage. This is demonstrated with typical thermal- and fast-spectrum reactor benchmark problems, including 2D Transient Reactor Test, 3D Advanced Burner Test Reactor (ABTR), and 2D and 3D Empire microreactor. For the second issue, the development effort focused on a new transport solver based on the hybrid finite element PN method (HFEM-PN), equivalent to the variational nodal method, as well as a new diffusion solver based on HFEM-Diffusion. This solver is intended for homogenized domains with multiphysics coupling (i.e., supports mesh displacement, seamless temperature feedback, etc.). Initial calculations with the HFEM-Diffusion implementation show very good parallel efficiency for the residual evaluations with the 2D ABTR benchmark. A future development effort will be centered on further improvements to the CMFD, HFEM-PN, and DFEM diffusion solvers to ensure Griffin meets performance and software quality assurance requirements for advanced reactor design and analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1982

Electrostatic disturbance forces on a 3-axis drag-free sensor

The electrostatic analysis of a multiple-capacitance 3-axis drag-free sensor is presented in this paper. The instrument consists of a proof-mass (a dense metallic ball) floating freely inside a spherical cavity enclosed by the sensor plates and the shield. Since the ball and the cavity are not necessarily concentric, the problem in three-dimensional potential theory for electrostatics is solved by the method of boundary perturbations and specifically in terms of spherical harmonics. The capacitance outputs of the instrument and the electrostatic forces acting on the system are derived as non-linear functions of the ball position, ball charge and the sensor plate potentials. The instrument sensitivity and cross-coupling effects are discussed. The analysis may also be useful for electrostatic gyros and suspensions.

Hagstrom, T.↗

NASA NTRS1987

Simultaneous stochastic inversion for geomagnetic main field and secular variation. I - A large-scale inverse problem

The method of stochastic inversion is extended to the simultaneous inversion of both main field and secular variation. In the present method, the time dependency is represented by an expansion in Legendre polynomials, resulting in a simple diagonal form for the a priori covariance matrix. The efficient preconditioned Broyden-Fletcher-Goldfarb-Shanno algorithm is used to solve the large system of equations resulting from expansion of the field spatially to spherical harmonic degree 14 and temporally to degree 8. Application of the method to observatory data spanning the 1900-1980 period results in a data fit of better than 30 nT, while providing temporally and spatially smoothly varying models of the magnetic field at the core-mantle boundary.

Bloxham, Jeremy↗

NASA NTRS1982

Data use investigation for the magnetic field satellite (MAGSAT) mission: Geomagnetic field forecasting and fluid dynamics of the core

MAGSAT data were used to construct a variety of spherical harmonic models of the main geomagnetic field emanating from Earth's liquid core at poch 1980. These models were used to: (1) accurately determine the radius of Earth's core by a magnetic method, (2) calculate estimates, of the long-term ange of variation of geomagnetic Gauss coefficients; (3) establish a preferred truncation level for current spherical harmonic models of the main geomagnetic field from the core; (4) evaluate a method for taking account of electrical conduction in the mantle when the magnetic field is downward continued to the core-mantle boundary; and (5) establish that upwelling and downwelling of fluid motion at the top of the core is probably detectable, observationally. A fluid dynamics forecast model was not produced because of insufficient data.

Benton, E. R.↗

NASA NTRS2016

Determination of Celestial Body Principal Axes via Gravity Field Estimation

The determination of physical parameters of celestial bodies provides critical navigational and scientific information. Determining the mass, rotation state, and density distribution is an important task of the navigation team on an operational mission. One representation of the internal density distribution, spherical harmonics, may be leveraged to compute the orientation of the principal axis frame of the celestial body, which in turn informs the dynamics of the body’s motion. Using data from NASA’s Dawn mission to the massive asteroids (1) Ceres and (4) Vesta, a method is proposed that refines the knowledge of the principal axis frame by utilizing estimated spherical harmonic coefficients. Applying an iterative rotation scheme to the solved-for body-fixed frame leads to convergence on a frame that is very close to the actual dynamical principal axis frame.

Takahashi, Yu↗

NASA NTRS1983

Ultrasonic wave propagation in two-phase media: Spherical inclusions

The scattering theory, recently developed via the extended method of equivalent inclusion, is used to study the propagation of time-harmonic waves in two-phase media of elastic matrix with randomly distributed elastic spherical inclusion materials. The elastic moduli and mass density of the composite medium are determined as functions of frequencies when given properties and concentration of the spheres and the matrix. Velocity and attenuation of ultrasonic waves in two-phase media are determined for cases of distributed spheres and localized damage. An averaging theorem that requires the equivalence of the strain energy and the kinetic energy between the effective medium and the original matrix with spherical inhomogeneities is employed to derive the effective moduli and mass density. The functional dependency of these quantities upon frequencies and concentration provides a method of data analysis in ultrasonic evaluation of material properties. Numerical results or moduli, velocity and/or attenuation as functions of concentration of inclusion material, or porosity, are graphically displayed.

Fu, L. S.↗

NASA NTRS1984

Ultrasonic wave propagation in two-phase media - Spherical inclusions

Fu, L. S.↗

DOE OSTI2025

Efficient analysis of small-angle scattering curves for large biomolecular assemblies using Monte Carlo methods

Structure elucidation from small-angle scattering curves of large biomolecular assemblies is notoriously challenging. This is because the simulation of high-resolution features in the structure of large macromolecular assemblies, such as de novo protein assemblies, is computationally demanding when it needs to cover a broad range of length scales. Conventional methods, such as the numerical approximation to the Debye equation or the use of spherical harmonics, do not scale well as the size of the assembly increases, which limits their application to small structures (e.g. individual proteins). This work explores the effectiveness of a Monte Carlo method to simulate and fit scattering curves for large biomolecular assemblies spanning over ranges covering atomic and molecular detail (e.g. spacing and orientation of proteins in an assembly) as well as large-scale (hundreds of nanometres) features. Owing to its speed and scalability, it can be combined with a fitting algorithm to extract structural features from experimental small-angle scattering curves in biomolecular assemblies that are otherwise intractable for interpretation. This work first demonstrates the effectiveness of the tool using experimental small-angle X-ray scattering (SAXS) data from tile-like proteins that assemble into 1D tube-like macromolecular structures. Here, the diameter distribution of tubes is extracted from SAXS fits, and this is quantitatively compared with distributions from electron microscopy. SAXS data are also obtained from 2D sheet-like protein assemblies, and the proposed method is used to quantify structural features such as the separation distance between protein building blocks and the flexing of the sheet. An open-source implementation of the methodology is provided for use in a broad range of biological systems involving multi-scale scattering analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

Nimbus 7 earth radiation budget wide field of view climate data set improvement. I - The earth albedo from deconvolution of shortwave measurements

A deconvolution method for extracting the top of the atmosphere (TOA) mean, daily albedo field from a set of wide-FOV (WFOV) shortwave radiometer measurements is proposed. The method is based on constructing a synthetic measurement for each satellite observation. The albedo field is represented as a truncated series of spherical harmonic functions, and these linear equations are presented. Simulation studies were conducted to determine the sensitivity of the method. It is observed that a maximum of about 289 pieces of data can be extracted from a set of Nimbus 7 WFOV satellite measurements. The albedos derived using the deconvolution method are compared with albedos derived using the WFOV archival method; the developed albedo field achieved a 20 percent reduction in the global rms regional reflected flux density errors. The deconvolution method is applied to estimate the mean, daily average TOA albedo field for January 1983. A strong and extensive albedo maximum (0.42), which corresponds to the El Nino/Southern Oscillation event of 1982-1983, is detected over the south central Pacific Ocean.

Hucek, Richard R.↗

DOE OSTI2022

Fingerprinting Brownian Motions of Polymers under Flow

Here, we present a quantitative approach to the self-dynamics of polymers under steady flow by employing a set of complementary reference frames and extending the spherical harmonic expansion technique to dynamic density correlations. Application of this method to nonequilibrium molecular dynamics simulations of polymer melts reveals a number of universal features. For both unentangled and entangled melts, the center-of-mass motions in the flow frame are described by superdiffusive, anisotropic Gaussian distributions, whereas the isotropic component of monomer self-dynamics in the center-of-mass frame is strongly suppressed. Spatial correlation analysis shows that the heterogeneity of monomer self-dynamics increases significantly under flow.

36 MATERIALS SCIENCE↗

NASA NTRS1995

JPL Planetary Gravity Efforts and Techniques

The Magellan spacecraft has provided the highest resolution global gravity data set from spacecraft measurements. The X-band Doppler tracking is sensitive to harmonic degree of 120 or greater. We have developed a 75th degree and order global spherical harmonic model using a spatial constraint instead of the usual method. Results are presented for JPL Venus and Mars gravity field determination efforts and efforts are reviewed for developing higher degree models on supercomputers.

gravity fields Doppler tracking Magellan↗

NASA NTRS1979

A semi-analytic theory for the motion of a close-earth artificial satellite with drag

A semi-analytic method is used to estimate the decay history/lifetime and to generate orbital ephemeris for close-earth satellites perturbed by the atmospheric drag and earth oblateness due to the spherical harmonics J2, J3, and J4. The theory maintains efficiency through the application of the theory of a method of averaging and employs sufficient numerical emphasis to include a rather sophisticated atmospheric density model. The averaged drag effects with respect to mean anomaly are evaluated by a Gauss-Legendre quadrature while the averaged variational equations of motion are integrated numerically with automatic step size and error control.

Liu, J. J. F.↗

DOE OSTI2022

Global Barotropic Tide Modeling Using Inline Self‐Attraction and Loading in MPAS‐Ocean

Abstract We examine ocean tides in the barotropic version of the Model for Prediction Across Scales (MPAS‐Ocean), the ocean component of the Department of Energy Earth system model. We focus on four factors that affect tidal accuracy: self‐attraction and loading (SAL), model resolution, details of the underlying bathymetry, and parameterized topographic wave drag. The SAL term accounts for the tidal loading of Earth's crust and the self‐gravitation of the ocean and the load‐deformed Earth. A common method for calculating SAL is to decompose mass anomalies into their spherical harmonic constituents. Here, we compare a scalar SAL approximation versus an inline SAL using a fast spherical harmonic transform package. Wave drag accounts for energy lost by breaking internal tides that are produced by barotropic tidal flow over topographic features. We compare a series of successively finer quasi‐uniform resolution meshes (62.9, 31.5, 15.7, and 7.87 km) to a variable resolution (45 to 5 km) configuration. We ran MPAS‐Ocean in a single‐layer barotropic mode forced by five tidal constituents. The 45 to 5 km variable resolution mesh obtained the best total root‐mean‐square error (5.4 cm) for the deep ocean ( 1,000 m) tide compared to TPXO8 and ran twice as fast as the quasi‐uniform 8 km mesh, which had an error of 5.8 cm. This error is comparable to those found in other forward (non‐assimilative) ocean tide models. In future work, we plan to use MPAS‐Ocean to study tidal interactions with other Earth system components, and the tidal response to climate change.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1981

Information theory lateral density distribution for Earth inferred from global gravity field

Information Theory Inference, better known as the Maximum Entropy Method, was used to infer the lateral density distribution inside the Earth. The approach assumed that the Earth consists of indistinguishable Maxwell-Boltzmann particles populating infinitesimal volume elements, and followed the standard methods of statistical mechanics (maximizing the entropy function). The GEM 10B spherical harmonic gravity field coefficients, complete to degree and order 36, were used as constraints on the lateral density distribution. The spherically symmetric part of the density distribution was assumed to be known. The lateral density variation was assumed to be small compared to the spherically symmetric part. The resulting information theory density distribution for the cases of no crust removed, 30 km of compensated crust removed, and 30 km of uncompensated crust removed all gave broad density anomalies extending deep into the mantle, but with the density contrasts being the greatest towards the surface (typically + or 0.004 g cm 3 in the first two cases and + or - 0.04 g cm 3 in the third). None of the density distributions resemble classical organized convection cells. The information theory approach may have use in choosing Standard Earth Models, but, the inclusion of seismic data into the approach appears difficult.

Rubincam, D. P.↗

DOE OSTI2022

3D spherical functional expansion tallies in Serpent 2 Monte Carlo code

This work extends the application of functional expansion tallies to 3D spherical geometries. The 3D Zernike polynomials are set as an orthonormal polynomials basis for the functional reconstruction. The study describes the construction of the complete set of polynomials, a natural expansion of the spherical harmonics polynomials where 3D Zernike moments can be evaluated as a linear combination of the geometrical moments. The 3D Zernike polynomials formulation and the computational approach implemented in Serpent 2 are presented and tested through the Godiva model from the ICSBEP criticality benchmark test cases. The implementation results are in agreement with a reference solution described in a fine-resolution mesh, enhancing also the performance and memory demand. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1985

The magnetic field at the core-mantle boundary

Models of the geomagnetic field are, in general, produced from a least-squares fit of the coefficients in a truncated spherical harmonic expansion to the available data. Downward continuation of such models to the core-mantle boundary (CMB) is an unstable process: the results are found to be critically dependent on the choice of truncation level. Modern techniques allow this fundamental difficulty to be circumvented. The method of stochastic inversion is applied to modeling the geomagnetic field. Prior information is introduced by requiring that the spectrum of spherical harmonic coefficients to fall-off in a particular manner which is consistent with the Ohmic heating in the core having a finite lower bound. This results in models with finite errors in the radial field at the CMB. Curves of zero radial field can then be determined and integrals of the radial field over patches on the CMB bounded by these null-flux curves calculated. With the assumption of negligible magnetic diffusion in the core; frozen-flux hypothesis, these integrals are time-invariant.

Bloxham, J.↗

NASA NTRS1983

Testing solar models with global solar oscillations in the 5-minute band

Frequencies of solar oscillation for normal modes described by spherical harmonics with l-values between 0 and 4 are computed. The method of computation is discussed and some of the theoretical uncertainties are examined. It is shown that the standard solar model has eigenfrequencies which do not agree with the frequencies observed for the low l-modes to within the estimated accuracy of either the observed or theoretical frequencies. Four non-standard models are considered: (1) the interior Z abundance is lower than the surface abundance; (2) the interior Z abundance is higher than the surface abundance; (3) the interior Z abundance is altered by mixing; and (4) a large primordial magnetic field remains in the solar core. The effect of all these models on the solar neutrino flux is considered, with the result that the high-Z model is rejected. The conclusions of Bahcall and Ulrich (1971) that a primordial magnetic field increases the neutrino flux are disputed.

Ulrich, R. K.↗