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At least 829 records · Page 46

Ferromagnetism and doublon localization in a Wannier-Hubbard chain

We derive a “Wannier-Hubbard” model consisting of an array of overlapping atomic orbitals interacting via a local Coulomb interaction. Transforming to an orthogonal Wannier basis set, the resulting Hamiltonian displays long-range hopping and interactions, with new terms such as correlated hopping and ferromagnetic direct exchange, among others. We numerically study the one-dimensional version of the model at half-filling using the density matrix renormalization group method, unveiling a rich phase diagram as a function of the interaction U and the overlap s with metallic and ferromagnetic phases separated by a ferrimagnetic region. Our results indicate a path toward understanding emergent phases under pressure and beyond standard model Hamiltonians.

36 MATERIALS SCIENCE↗

Investigation of advanced UQ for CRUD prediction with VIPRE.

This document summarizes the results from a level 3 milestone study within the CASL VUQ effort. It demonstrates the application of 'advanced UQ,' in particular dimension-adaptive p-refinement for polynomial chaos and stochastic collocation. The study calculates statistics for several quantities of interest that are indicators for the formation of CRUD (Chalk River unidentified deposit), which can lead to CIPS (CRUD induced power shift). Stochastic expansion methods are attractive methods for uncertainty quantification due to their fast convergence properties. For smooth functions (i.e., analytic, infinitely-differentiable) in L{sup 2} (i.e., possessing finite variance), exponential convergence rates can be obtained under order refinement for integrated statistical quantities of interest such as mean, variance, and probability. Two stochastic expansion methods are of interest: nonintrusive polynomial chaos expansion (PCE), which computes coefficients for a known basis of multivariate orthogonal polynomials, and stochastic collocation (SC), which forms multivariate interpolation polynomials for known coefficients. Within the DAKOTA project, recent research in stochastic expansion methods has focused on automated polynomial order refinement ('p-refinement') of expansions to support scalability to higher dimensional random input spaces [4, 3]. By preferentially refining only in the most important dimensions of the input space, the applicability of these methods can be extended from O(10{sup 0})-O(10{sup 1}) random variables to O(10{sup 2}) and beyond, depending on the degree of anisotropy (i.e., the extent to which randominput variables have differing degrees of influence on the statistical quantities of interest (QOIs)). Thus, the purpose of this study is to investigate the application of these adaptive stochastic expansion methods to the analysis of CRUD using the VIPRE simulation tools for two different plant models of differing random dimension, anisotropy, and smoothness.

99 GENERAL AND MISCELLANEOUS↗

Determining water cloud particle sizes from lidar depolarization measurements and time dependent multiple scattering coefficients

We present a technique of extracting water cloud particle size information from lidar measurements in conjunction with double scattering calculations. In this presentation, we describe the technique and give examples using data taken with the Air Force Phillips Laboratory's (Geophysics Directorate) low altitude Nd:YAG, elastic backscatter lidar. In a related presentation we describe the double scattering lidar model which we developed for this work. The technique uses simultaneous measurements of two orthogonal linear polarization components of lidar returns from water clouds or other media composed of spherical particles. Any depolarization of the incident lidar radiation backscattered by such a media can only be due to multiple scattering. The amount of depolarization is dependent on the extinction coefficient and the single scatter phase matrix, both of which are functions of position in the medium. The phase matrix is dependent on the index of refraction of the particles and the particle size distribution. Our technique is a modification of a procedure presented in Reference 1. There, particle sizes of water clouds are determined from double scattering calculations together with measurements of radiation scattered from volumes outside the lidar receiver's field of view (which can only be multiply scattered radiation). The methodology of our technique is similar but our 'probe' of the scattering phase function (and thus the particle size distribution) is different.

Garner, R. C.↗

Robust production of monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the C H 1-C λ interface

Bispecific antibodies represent an increasingly large fraction of biologics in therapeutic development due to their expanded scope in functional capabilities. Asymmetric monovalent bispecific IgGs (bsIgGs) have the additional advantage of maintaining a native antibody-like structure, which can provide favorable pharmacology and pharmacokinetic profiles. The production of correctly assembled asymmetric monovalent bsIgGs, however, is a complex engineering endeavor due to the propensity for non-cognate heavy and light chains to mis-pair. Previously, we introduced the DuetMab platform as a general solution for the production of bsIgGs, which utilizes an engineered interchain disulfide bond in one of the C H 1-C L domains to promote orthogonal chain pairing between heavy and light chains. While highly effective in promoting cognate heavy and light chain pairing, residual chain mispairing could be detected for specific combinations of Fv pairs. Here, we present enhancements to the DuetMab design that improve chain pairing and production through the introduction of novel electrostatic steering mutations at the C H 1-C L interface with lambda light chains (C H 1-C λ ). These mutations work together with previously established charge-pair mutations at the C H 1-C L interface with kappa light chains (C H 1-C κ ) and Fab disulfide engineering to promote cognate heavy and light chain pairing and enable the reliable production of bsIgGs. Importantly, these enhanced DuetMabs do not require engineering of the variable domains and are robust when applied to a panel of bsIgGs with diverse Fv sequences. We present a comprehensive biochemical, biophysical, and functional characterization of the resulting DuetMabs to demonstrate compatibility with industrial production benchmarks. Overall, this enhanced DuetMab platform substantially streamlines process development of these disruptive biotherapeutics.

60 APPLIED LIFE SCIENCES↗

Solution NMR and X-ray Crystal Structures of Membrane-associated Lipoprotein-17 Domain Reveal a Novel Fold

The conserved Lipoprotein-17 domain of membrane-associated protein Q9PRA0{_}UREPA from Ureaplasma parvum was selected for structure determination by the Northeast Structural Genomics Consortium, as part of the Protein Structure Initiative's program on structure-function analysis of protein domains from large domain sequence families lacking structural representatives. The 100-residue Lipoprotein-17 domain is a 'domain of unknown function' (DUF) that is a member of Pfam protein family PF04200, a large domain family for which no members have characterized biochemical functions. The three-dimensional structure of the Lipoprotein-17 domain of protein Q9PRA0{_}UREPA was determined by both solution NMR and by X-ray crystallography at 2.5 {angstrom}. The two structures are in good agreement with each other. The domain structure features three {alpha}-helices, {alpha}1 through {alpha}3, and five {beta}-strands. Strands {beta}1/{beta}2, {beta}3/{beta}4, {beta}4/{beta}5 are anti-parallel to each other. Strands {beta}1 and {beta}2 are orthogonal to strands {beta}3, {beta}4, {beta}5, while helix {alpha}3 is formed between the strands {beta}3 and {beta}4. One-turn helix {alpha}2 is formed between the strands {beta}1 and {beta}2, while helix {alpha}1 occurs in the N-terminal polypeptide segment. Searches of the Protein Data Bank do not identify any other protein with significant structural similarity to Lipoprotein-17 domain of Q9PRA0{_}UREPA, indicating that it is a novel protein fold.

59 BASIC BIOLOGICAL SCIENCES↗

A Colebrook equation for impinging radial wall jets

Here, in this study, we evaluate the skin coefficient of friction for steady turbulent radial wall jets across smooth and rough surfaces. Although the Colebrook equation has been used successfully for many decades to evaluate friction factors for flows through smooth and rough pipes, how roughness affects the skin friction coefficient for steady turbulent radial wall jets remains unclear. Here we explore a Colebrook-type equation for skin friction coefficients associated with single-phase turbulent radial wall jets arising from orthogonally impinging circular jets. The fully iterative solution, based on well-established concepts of turbulent wall-bounded flow, is presented along with a power-law approximation and a non-iterative approximation for the friction coefficient derived therefrom. We find the skin coefficient of friction defined on the peak radial velocity to be a function of position over rough but not smooth surfaces in contrast to pipe friction factors that remain independent of axial position. These results follow expected trends, explain prior heterogeneity in power-law expressions for the skin friction coefficient and have significant implications for the industrial use of jets in mixing vessels.

friction losses↗

Multi-Axis Thrust Measurements of the EO-1 Pulsed Plasma Thruster

Pulsed plasma thrusters are low thrust propulsive devices which have a high specific impulse at low power. A pulsed plasma thruster is currently scheduled to fly as an experiment on NASA's Earth Observing-1 satellite mission. The pulsed plasma thruster will be used to replace one of the reaction wheels. As part of the qualification testing of the thruster it is necessary to determine the nominal thrust as a function of charge energy. These data will be used to determine control algorithms. Testing was first completed on a breadboard pulsed plasma thruster to determine nominal or primary axis thrust and associated propellant mass consumption as a function of energy and then later to determine if any significant off-axis thrust component existed. On conclusion that there was a significant off-axis thrust component with the bread-board in the direction of the anode electrode, the test matrix was expanded on the flight hardware to include thrust measurements along all three orthogonal axes. Similar off-axis components were found with the flight unit.

Arrington, Lynn A.↗

Shape Distribution of Fragments from Microsatellite Impact Tests

Fragment shape is an important factor for conducting reliable orbital debris damage assessments for critical space assets, such as the International Space Station. To date, seven microsatellite impact tests have been completed as part of an ongoing collaboration between Kyushu University and the NASA Orbital Debris Program Office. The target satellites ranged in size from 15 cm 15 cm 15 cm to 20 cm 20 cm 20 cm. Each target satellite was equipped with fully functional electronics, including circuits, battery, and transmitter. Solar panels and multi-layer insulation (MLI) were added to the target satellites of the last two tests. The impact tests were carried out with projectiles of different sizes and impact speeds. All fragments down to about 2 mm in size were collected and analyzed based on their three orthogonal dimensions, x, y, and z, where x is the longest dimension, y is the longest dimension in the plane perpendicular to x, and z is the longest dimension perpendicular to both x and y. Each fragment was also photographed and classified by shape and material composition. This data set serves as the basis of our effort to develop a fragment shape distribution. Two distinct groups can be observed in the x/y versus y/z distribution of the fragments. Objects in the first group typically have large x/y values. Many of them are needle-like objects originating from the fragmentation of carbon fiber reinforced plastic materials used to construct the satellites. Objects in the second group tend to have small x/y values, and many of them are box-like or plate-like objects, depending on their y/z values. Each group forms the corresponding peak in the x/y distribution. However, only one peak can be observed in the y/z distribution. These distributions and how they vary with size, material type, and impact parameters will be described in detail within the paper.

Liou, J.C.↗

Modulating nanoparticle superlattice structure using proteins with tunable bond distributions

Here, we investigate the use of proteins with tunable DNA modification distributions to modulate nanoparticle superlattice structure. Using Beta-galactosidase (βgal) as a model system, we have employed the orthogonal chemical reactivities of surface amines and thiols to synthesize protein-DNA conjugates with 36 evenly distributed or 8 specifically positioned oligonucleotides. When assembled into crystalline superlattices with AuNPs, we find that the distribution of DNA modifications modulates the favored structure: βgal with uniformly distributed DNA bonding elements results in body-centered cubic crystals, whereas DNA functionalization of cysteines results in AB 2 packing. We probe the role of protein oligonucleotide number and conjugate size on this observation, which revealed the importance of oligonucleotide distribution and number in this observed assembly behavior. These results indicate that proteins with defined DNA-modification patterns are powerful tools to control the nanoparticle superlattices architecture, and establish the importance of oligonucleotide distribution in the assembly behavior of protein-DNA conjugates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Attitude determination of a high altitude balloon system. Part 2: Development of the parameter determination process

The attitude of the balloon system is determined as a function of time if: (a) a method for simulating the motion of the system is available, and (b) the initial state is known. The initial state is obtained by fitting the system motion (as measured by sensors) to the corresponding output predicted by the mathematical model. In the case of the LACATE experiment the sensors consisted of three orthogonally oriented rate gyros and a magnetometer all mounted on the research platform. The initial state was obtained by fitting the angular velocity components measured with the gyros to the corresponding values obtained from the solution of the math model. A block diagram illustrating the attitude determination process employed for the LACATE experiment is shown. The process consists of three essential parts; a process for simulating the balloon system, an instrumentation system for measuring the output, and a parameter estimation process for systematically and efficiently solving the initial state. Results are presented and discussed.

Nigro, N. J.↗

A European mobile satellite system concept exploiting CDMA and OBP

This paper describes a novel Land Mobile Satellite System (LMSS) concept applicable to networks allowing access to a large number of gateway stations ('Hubs'), utilizing low-cost Very Small Aperture Terminals (VSAT's). Efficient operation of the Forward-Link (FL) repeater can be achieved by adopting a synchronous Code Division Multiple Access (CDMA) technique, whereby inter-code interference (self-noise) is virtually eliminated by synchronizing orthogonal codes. However, with a transparent FL repeater, the requirements imposed by the highly decentralized ground segment can lead to significant efficiency losses. The adoption of a FL On-Board Processing (OBP) repeater is proposed as a means of largely recovering this efficiency impairment. The paper describes the network architecture, the system design and performance, the OBP functions and impact on implementation. The proposed concept, applicable to a future generation of the European LMSS, was developed in the context of a European Space Agency (ESA) study contract.

Vernucci, A.↗

Learning in Modal Space: Solving Time-Dependent Stochastic PDEs Using Physics-Informed Neural Networks

One of the open problems in scientific computing is the long-time integration of nonlinear stochastic partial differential equations (SPDEs), especially with arbitrary initial data. We address this problem by taking advantage of recent advances in scientific machine learning and the spectral dynamically orthogonal (DO) and borthogonal (BO) methods for representing stochastic processes. The recently introduced DO/BO methods reduce the SPDE to solving a system of deterministic PDEs and a system of stochastic ordinary differential equations. Specifically, we propose two new physics-informed neural networks (PINNs) for solving time-dependent SPDEs, namely the neural network (NN)-DO/BO methods. The proposed methods incorporate the DO/BO constraints into the loss function (along with the modal decomposition of the SPDE) with an implicit form instead of generating explicit expressions for the temporal derivatives of the DO/BO modes. Hence, the NN-DO/BO methods can overcome some of the drawbacks of the original DO/BO methods. For example, we do not need the assumption that the covariance matrix of the random coefficients is invertible as in the original DO method, and we can remove the assumption of no eigenvalue crossing as in the original BO method. Moreover, the NN-DO/BO methods can be used to solve time-dependent stochastic inverse problems with the same formulation and same computational complexity as for forward problems. Furthermore, we demonstrate the capability of the proposed methods via several numerical examples, namely: (1) A linear stochastic advection equation with deterministic initial condition: we obtain good results with the proposed methods, while the original DO/BO methods cannot be applied directly in this case. (2) Long-time integration of the stochastic Burgers' equation: we show the good performance of NN-DO/BO methods, especially the effectiveness of the NN-BO approach for such problems with many eigenvalue crossings during the whole time evolution, while the original BO method fails. (3) Nonlinear reaction diffusion equation: we consider both the forward problem and the inverse problems, including very noisy initial point values, to investigate the flexibility of the NN-DO/BO methods in handling inverse and mixed type problems. Taken together, these simulation results demonstrate that the NN-DO/BO methods can be employed to effectively quantify uncertainty propagation in a wide range of physical problems, but future work should address the efficiency issue of PINNs for forward problems.

97 MATHEMATICS AND COMPUTING↗

Model of a Thin Current Sheet in the Earth’s Magnetotail with a Kinetic Description of Magnetized Electrons

Steady-state two-dimensional thin current sheets (TCSs) in collisionless space plasma, similar to the current sheet of the near-Earth magnetotail, are considered. The magnetic field of the sheet is orthogonal to the current and has a nonzero normal component, the electrons are magnetized, and the ions are unmagnetized. To solve the problem of kinetic description of electrons in such current sheets in a general form, they are described by the Vlasov equation in the drift approximation, the general solution to which is found in the form of a function of three independent integrals of the system of drift motion equations. An important case is considered in which the electron guiding centers obey a Maxwell–Boltzmann distribution in a stationary electromagnetic field. The obtained results make it possible to create one- and two-dimensional numerical− analytical models of current sheets in which unmagnetized ions are described by the Vlasov equation, which should be solved numerically, whereas the contribution of magnetized electrons is taken into account analytically. To numerically solve the time-independent Vlasov equation, a new method is proposed that allows one to perform the bulk of computations by using graphic processors. On the basis of the new theory, a one-dimensional numerical−analytical model of a steady-state TCS in the near-Earth magnetotail is presented, TCS configurations are calculated, and the role of electrostatic effects and electron pressure anisotropy is analyzed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The formation of arcs in the dynamic spectra of Jovian decameter bursts

A model is presented that accounts for several features of the dynamic spectral arcs observed at decameter wavelengths by the planetary radio astronomy experiment on Voyagers 1 and 2. It is shown that refraction of an extraordinary mode wave initially excited and nearly orthogonal to the local magnetic field is significantly influenced by the local plasma density. The source of the radiation is on the L = 6 flux, and the emission cone angle of the sheet is chosen to vary with frequency so that it is relatively small at both high and low frequencies while about 80 deg at intermediate frequencies. This functional dependence of cone angle on frequency appears to be consistent with estimates of refraction of the ordinary mode in a source region where the electron density is greater than a few hundred per cu cm.

Goldstein, M. L.↗

Proper orthogonal decomposition based turbulence modeling

The proper orthogonal decomposition is utilized to provide one mode estimates of various turbulence quantities in the near-wall region of the turbulent boundary layer. The experimental data of Herzog (1986) and the direct numerical simulation (DNS) results of Zang (1991) proved the two-point correlation tensor. The correlation tensor is then used as the kernel in the integral eigenvalue problem from which the proper orthogonal modes are obtained. The one mode estimates of the turbulent kinetic energy, dissipation, and triple moments all exhibit the proper asymtotic behavior near the wall. As a validation test, a model for the triple moments is developed and its near-wall behavior is studied. This information can then be used to obtain an estimate of the damping function near the wall, which is then compared to known existing behavior. Since this is an initial investigation, the streamwise and spanwise dependence is surpressed and only the wall normal direction (y+) behavior of various turbulence statistics near the wall is studied. Before examining one mode estimates of the triple moments and the dissipation (on which the model is based), various second order moments are examined. If these do not exhibit the proper behavior near the wall (as discussed by Speziale et al 1990) it does not seem reasonable to expect the one mode estimate of the triple moment and dissipation to have the right behavior. Only the results obtained using the experimental data of Herzog are discussed since the results from the simulations of Zang exhibit similar behavior as discussed above.

Glauser, Mark N.↗

GOES-17 Magnetometer On-Orbit Calibration Design and Results

The Geostationary Operational Environmental Satellite-R (GOES-R) is a series of four NOAA weather satellites. Each spacecraft flies a Magnetometer instrument which includes two boom mounted fluxgate sensors located 6.3 and 8.5 meters from the spacecraft. Sensor readings are corrupted by both internal (bias and scale factor) and external (spacecraft emitted fields and misalignments) error sources. In order to estimate the bias, an on-orbit calibration is performed, slewing the spacecraft about multiple axes and then performing a fit of the data to determine zero offset and misalignment terms. The first satellite in the series, GOES-16 was launched in November 2016. Its magnetometer calibration maneuver was found to be inadequate providing insufficient rotation about orthogonal axes. The uncertainty in the estimated biases was found to be in the 3-5 nanotesla range, exceeding the magnetometer accuracy requirement of 1.0 nanotesla. Based on lessons learned, the maneuver was redesigned to provide multiple 360 degree rotations about two orthogonal axes, providing optimal visibility into bias and misalignment. Varying ambient fields over the duration of the calibration maneuvers, corrupts the ability to accurately determine parameters of interest. To address this issue, rather than assuming a constant field for the duration of the maneuver, a non-linear least squares filter was employed that uses a series of spline functions to better fit the ambient field. The number of splines can be varied to minimize the least squares filter residuals. Simulations were performed using 360 days of GOES-16 data to bound the uncertainty in the biases for given residuals of the fit to the ambient field. Following the launch of the second satellite in the series, GOES-17 in March 2018, the new calibration maneuver and enhanced bias estimation algorithm were exercised twice. Based on the residuals of the fit, the uncertainty of the estimated zero offset was reduced by an order of magnitude from 3-5 nanotesla to approximately 0.4 nanotesla per axis. This paper provides details of the maneuver design and the innovative algorithm used to estimate the GOES-17 biases and misalignments.

GOES-17↗

Lidar Simulations of Backscatter and Extinction Uncertainty Estimates for ACCP Assessments

As part of the NASA Aerosols and Clouds, Convection, and Precipitation (ACCP) pre-formulation study, several lidar instruments are being assessed for their capabilities in advancing the science objectives enumerated in the most recent Earth Sciences Decadal Survey. These assessments are conducted using the NASA Langley Research Center(LaRC) lidar simulator, which produces profiles of backscatter and extinction uncertainty estimates for a given set of input parameters. Specifically, attention is focused onevaluating the science benefits and improvements of a candidate two-wavelength space-based High Spectral Resolution Lidar (HSRL) compared to an elastic backscatter lidar with similar capabilities to the Cloud-Aerosol Lidar with Orthogonal Polarization(CALIOP), flying aboard the Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO) satellite. In this talk, simulations of satellite-based HSRL and those of a CALIOP-like system are compared for different atmospheric scenes that capture varying total aerosol loadings, aerosol vertical distributions, and aerosol types.The results of these analyses are presented as functions of averaging resolution(horizontal/vertical), lighting conditions (daytime/nighttime), surface type (land/ocean),and wavelength (532 nm/1064 nm). Also, simulations of multiple aerosol layers and of aerosols beneath transparent cirrus clouds are shown to demonstrate the consequent impacts on underlying backscatter and extinction uncertainties, and to better differentiate the performance of HSRL compared to that of CALIOP for real-world atmospheric scenarios.

Travis D. Toth↗

Simplified predictive models for CO 2 sequestration performance assessment

CO2 sequestration in deep saline formations is increasingly being considered as a viable strategy for the mitigation of greenhouse gas emissions from anthropogenic sources. In this context, detailed numerical simulation based models are routinely used to understand key processes and parameters affecting pressure propagation and buoyant plume migration following CO2 injection into the subsurface. As these models are data and computation intensive, the development of computationally-efficient alternatives to conventional numerical simulators has become an active area of research. Such simplified models can be valuable assets during preliminary CO2 injection project screening, serve as a key element of probabilistic system assessment modeling tools, and assist regulators in quickly evaluating geological storage projects. We present three strategies for the development and validation of simplified modeling approaches for CO2 sequestration in deep saline formations: (1) simplified physics-based modeling, (2) statisticallearning based modeling, and (3) reduced-order method based modeling. In the first category, a set of full-physics compositional simulations is used to develop correlations for dimensionless injectivity as a function of the slope of the CO2 fractional-flow curve, variance of layer permeability values, and the nature of vertical permeability arrangement. The same variables, along with a modified gravity number, can be used to develop a correlation for the total storage efficiency within the CO2 plume footprint. Furthermore, the dimensionless average pressure buildup after the onset of boundary effects can be correlated to dimensionless time, CO2 plume footprint, and storativity contrast between the reservoir and caprock. In the second category, statistical “proxy models” are developed using the simulation domain described previously with two approaches: (a) classical Box-Behnken experimental design with a quadratic response surface, and (b) maximin Latin Hypercube sampling (LHS) based design with a multidimensional kriging metamodel fit. For roughly the same number of simulations, the LHS-based metamodel yields a more robust predictive model, as verified by a k-fold cross-validation approach (with data split into training and test sets) as well by validation with an independent dataset. In the third category, a reduced-order modeling procedure is utilized that combines proper orthogonal decomposition (POD) for reducing problem dimensionality with trajectory-piecewise linearization (TPWL) in order to represent system response at new control settings from a limited number of training runs. Significant savings in computational time are observed with reasonable accuracy from the PODTPWL reduced-order model for both vertical and horizontal well problems – which could be important in the context of history matching, uncertainty quantification and optimization problems. The simplified physics and statistical learning based models are also validated using an uncertainty analysis framework. Reference cumulative distribution functions of key model outcomes (i.e., plume radius and reservoir pressure buildup) generated using a 97-run full-physics simulation are successfully validated against the CDF from 10,000 sample probabilistic simulations using the simplified models. The main contribution of this research project is the development and validation of a portfolio of simplified modeling approaches that will enable rapid feasibility and risk assessment for CO2 sequestration in deep saline formations.

54 ENVIRONMENTAL SCIENCES↗