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NASA NTRS2024

Use of Forecast Atmosphere for Earth Entry, Descent, and Landing Modeling

Flight mechanics simulations are used to characterize the performance of Earth entry, descent, and landing vehicles. Atmospheric prediction models are often a key component of these simulations. Global atmospheric models are used for both engineering design due to their ability to define atmospheric properties over a large swath of locations and times as well as used for the availability of atmospheric uncertainties in the models that can be used in statistical performance analysis. However for day-of-flight operations, the use of forecast atmospheres based on more current measurements are beneficial to the accuracy of the performance prediction, including landing locations. Reanalysis of these forecasts can also be used for post-flight analysis, including trajectory reconstruction. This paper describes how forecast atmospheres can be beneficial for Earth entry, descent, and landing analysis and ways these models can be implemented in simulations.

Soumyo Dutta↗

DOE OSTI2020

Thermochemical Data Fusion Using Graph Representation Learning

Large databases are required for “Big Data” applications in catalysis and materials science. Thermochemical databases can be created by combining data from various sources and by correcting low-fidelity datasets to higher accuracy with minimal computation. To achieve this “data fusion”, thermochemical quantities of interest, calculated at various levels of density functional theory (DFT), need to be mapped to the same, high levels of theory. In this work, a graph theoretical, statistical framework is proposed for such tasks. Subgraph frequencies are shown to provide a natural representation for learning these fusion maps. The maps are linear and are learnt with automated descriptor selection. Using a dataset of as few as ~1% from the QM9 database of 133,885 molecules, these models can predict multiple thermochemical quantities at a higher level of theory with an accuracy of 1 kcal/mol. Here, the method is explainable, generalizable, and provides a diagnostic tool for outlier identification

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

SCALE 6.2 Lattice Physics Performance Assessment

The US Nuclear Regulatory Commission relies on the lattice physics analysis capabilities of the SCALE code system to perform confirmatory licensing analyses. Either SCALE lattice physics code—TRITON/NEWT or Polaris—can be used to generate cross section data used by the PARCS nodal core simulator for full-core neutronics calculations. This report presents an assessment of the accuracy of SCALE lattice physics codes for preparation of lattice physics data that are used to support simulator codes such as the NRC’s PARCS, for UO 2 -mixed oxide (MOX)/Zr fueled light water reactor (LWR) analyses. Due to the nature of lattice physics calculations, critical reactor experiment benchmarks cannot be modeled in explicit detail in a lattice physics code. However, this limitation does not mean that these measurement data are not usable for lattice physics studies. Therefore, either geometry approximations or axial buckling must be implemented to determine the critical water height. These modeling limitations have led to development of a three-phase assessment strategy. In the first phase, selected critical experiment benchmarks are modeled using the SCALE 3D continuous-energy (CE) Monte Carlo (MC) code KENO, which is the most rigorous neutron transport method available in SCALE, with no approximations in the spatial, angle, or energy treatments. Biases and statistical uncertainties in quantities of interest such as k eff and pin power distributions are determined by comparing CE KENO results to experimental data. This first phase in the accuracy assessment is to demonstrate and establish the use of CE KENO as a reference solution for the second phase. In the second phase, 14 numerical test suites are used to compare SCALE lattice physics calculations with CE KENO as a reference solution. In the third phase, SCALE lattice physics depletion calculations are performed, and the spent fuel isotopic results are compared with available radiochemical assay measurements. Isotopic measurement comparisons provide quantitative assessment of isotopic density distribution predictions with the depletion models in SCALE lattice physics codes. This report documents results for all test suites. The assessment was performed using standard production techniques unless otherwise noted. Both TRITON/NEWT and Polaris exhibited acceptable accuracy for most test cases. For the few test cases in which acceptable accuracy criteria were not met, further code and data development are planned. The computer codes used in this assessment are as follows: SCALE 6.2 rev19189 (pre-release of 6.2.1) was used for CE KENO, TRITON/NEWT and Polaris (PWR only) calculations; SCALE 6.2.2 was used for Polaris calculations to address several updates in support of support boiling water reactor (BWR) lattice geometries. For this work, there is no difference between SCALE 6.2.1 and SCALE 6.2.2 beyond the inclusion of the Polaris BWR analysis capability; The ENDF/B-VII.1 continuous energy and 252 group libraries deployed in SCALE 6.2 were generated with AMPX 6.2 that is distributed with SCALE.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Anomaly Identification of Synchronized Voltage Waveform for Situational Awareness of Low Inertia Systems

Inverter-based resources (IBRs) such as photovoltaics (PVs), wind turbines, and battery energy storage systems (BESSs) are widely deployed in low-carbon power systems. However, these resources typically do not provide the inertia needed for grid stability, resulting in a low-inertia power system. IBRs and lack of inertia have been known to cause anomalies such as waveform distortions and wideband oscillations in power systems due to the limited inertia level, leading to increased generation trips and load shedding. Here, to achieve effective anomaly identification, this paper proposes a synchro-waveform-based algorithm utilizing real-time synchronized voltage waveform measurements from waveform measurement units (WMUs). In the proposed method, different physical characteristics, as well as statistical features, are extracted from synchronized voltage waveform measurements to filter anomalies. Then, the anomaly identification approach based on the random forest is developed and deployed into the FNET/GridEye system considering trade-offs among accuracy, computational burden, and deployment cost. Moreover, four WMUs are specially designed and deployed on Kauai Island to receive instantaneous synchronized voltage waveform measurements. To verify the performance of the proposed algorithm, different experiments are carried out with collected field test data. The result demonstrates that the performance of the proposed synchro-waveform-based anomaly categorization algorithm can accurately identify anomalies 95.35% of the time, which has comparable performance among benchmarking algorithms.

Situational awareness↗

DOE OSTI2021

Challenging Practices of Algebraic Battery Life Models through Statistical Validation and Model Identification via Machine-Learning

Various modeling techniques are used to predict the capacity fade of Li-ion batteries. Algebraic reduced-order models, which are inherently interpretable and computationally fast, are ideal for use in battery controllers, technoeconomic models, and multi-objective optimizations. For Li-ion batteries with graphite anodes, solid-electrolyte-interphase (SEI) growth on the graphite surface dominates fade. This fade is often modeled using physically informed equations, such as square-root of time for predicting solvent-diffusion limited SEI growth, and Arrhenius and Tafel-like equations predicting the temperature and state-of-charge rate dependencies. In some cases, completely empirical relationships are proposed. However, statistical validation is rarely conducted to evaluate model optimality, and only a handful of possible models are usually investigated. This article demonstrates a novel procedure for automatically identifying reduced-order degradation models from millions of algorithmically generated equations via bi-level optimization and symbolic regression. Identified models are statistically validated using cross-validation, sensitivity analysis, and uncertainty quantification via bootstrapping. On a LiFePO 4 /Graphite cell calendar aging data set, automatically identified models utilizing square-root, power law, stretched exponential, and sigmoidal functions result in greater accuracy and lower uncertainty than models identified by human experts, and demonstrate that previously known physical relationships can be empirically "rediscovered" using machine learning.

25 ENERGY STORAGE↗

NASA NTRS1989

Expert systems should be more accurate than human experts - Evaluation procedures from human judgment and decisionmaking

Two procedures for the evaluation of the performance of expert systems are illustrated: one procedure evaluates predictive accuracy; the other procedure is complementary in that it uncovers the factors that contribute to predictive accuracy. Using these procedures, it is argued that expert systems should be more accurate than human experts in two senses. One sense is that expert systems must be more accurate to be cost-effective. Previous research is reviewed and original results are presented which show that simple statistical models typically perform better than human experts for the task of combining evidence from a given set of information sources. The results also suggest the second sense in which expert systems should be more accurate than human experts. They reveal that expert systems should share factors that contribute to human accuracy, but not factors that detract from human accuracy. Thus the thesis is that one should both require and expect systems to be more accurate than humans.

Levi, Keith↗

DOE OSTI2026

Multitask graph neural networks for elastoplastic response prediction in dual-phase polycrystals

Microstructure-sensitive prediction of elastoplastic response remains a recurring bottleneck in multiscale damage and fatigue modeling, where large ensembles of statistically distinct polycrystals are required to quantify variability and extreme-value behavior. In this work, we develop a multitask graph neural network (GNN) surrogate that maps dual-phase ferrite–martensite polycrystal microstructures to Statistical Volume Element (SVE)-level elastoplastic Quantities of Interest (QoIs). Each SVE is represented as a grain-adjacency graph, with node features encoding phase, geometry, and crystallographic orientation, and edge features encoding relative misorientation. A message-passing graph convolution generates node embeddings, which are pooled into a graph representation and passed to a multitask regression head that jointly predicts 10 scalar QoIs and vector-valued stress–strain responses in orthogonal loading directions across multiple martensite volume fractions and SVE sizes. Results show high accuracy for scalar QoIs and strong agreement for full stress–strain trajectories, with population envelopes reproducing both median behavior and finite-SVE variability across compositions and partition scales. A unified model trained on pooled volume-fraction data preserves most within-regime accuracy relative to regime-specific models while also capturing the broader cross-regime variation reflected in the pooled test set. Distributional comparisons further demonstrate that the surrogate preserves heterogeneity under SVE partitioning, enabling statistically consistent block-wise random-field construction for mesoscale analyses. Overall, the proposed grain-graph surrogate provides a practical pathway to accelerate ensemble-based studies of SVE-level constitutive variability in dual-phase polycrystals.

Crystal plasticity↗

DOE OSTI2024

Data assimilation for combustion ignition delay time simulation using schlieren image velocimetry

This study sought to improve the accuracy of simulating spray penetration and combustion ignition delay by means of data assimilation (DA). The simulations were conducted using the Reynolds-averaged Navier–Stokes (RANS) equations and assimilating the schlieren image data. In DA, an ensemble square root filter (EnSRF) was used to build the statistical model, making the simulation results more accurate without any change in the governing equations. Recognizing that the spray-cone injection angle has a large effect on penetration, we created ensemble members with different injection angles. And we applied the two-component velocity distribution calculated via SIV and updated both velocity and temperature by using a DA statistical model derived from RANS ensemble simulations. The ignition delay time is generally known to vary even under the same experimental conditions because it is influenced by many factors. In this study, we attempted the transient DA-assisted RANS simulation to predict the ignition delay time even when the temporal resolution and accuracy of the observation data ware insufficient. Our trials offer an example of how a combination of techniques can be effectively used to assimilate experimental data obtained under restricted conditions.

Combustion simulation↗

DOE OSTI2024

Effects of renormalon scheme and perturbative scale choices on determinations of the strong coupling from e + e − event shapes

We study the role of renormalon cancellation schemes and perturbative scale choices in extractions of the strong coupling constant α s ( m Z ) and the leading nonperturbative shift parameter Ω 1 from resummed predictions of the e + e − event shape thrust. We calculate the thrust distribution to N L 3 L ′ resummed accuracy in soft-collinear effective theory (SCET) matched to the fixed-order O ( α s 2 ) prediction, and perform a new high-statistics computation of the O ( α s 3 ) matching in , although we do not include the latter in our final α s fits due to some observed systematics that require further investigation. We are primarily interested in testing the phenomenological impact sourced from varying amongst three renormalon cancellation schemes and two sets of perturbative scale profile choices. We then perform a global fit to available data spanning center-of-mass energies between 35–207 GeV in each scenario. Relevant subsets of our results are consistent with prior SCET-based extractions of α s ( m Z ) , but we are also led to a number of novel observations. Notably, we find that the combined effect of altering the renormalon cancellation scheme and profile parameters can lead to few-percent-level impacts on the extracted values in the α s − Ω 1 plane, indicating a potentially important systematic theory uncertainty that should be accounted for. We also observe that fits performed over windows dominated by dijet events are typically of a higher quality than those that extend into the far tails of the distributions, possibly motivating future fits focused more heavily in this region. Finally, we discuss how different estimates of the three-loop soft matching coefficient c S ˜ 3 can also lead to measurable changes in the fitted { α s , Ω 1 } values. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1979

Statistical and computational uncertainties in atmospheric profiles from radio occultation - Mariner 10 at Venus

Statistical error in Mariner 10 occultation profiles is traced from initial observations to reduced temperature, pressure, and absorption profiles. It is shown that for the Mariner 10 profile with a height of resolution of 0.1 km, statistical measurement errors lead to uncertainties in temperature that are less than 2 K at all altitudes considered and are typically less than 0.5 K. Attention is also given to uncertainties in pressure and atmospheric absorption. In addition it is found that there is also a systematic error in the reduction of two-way data that arises from the parallax between the uplink and downlink ray paths. Finally, it is concluded that if the systematic error can be reduced to the level of the statistical noise in Mariner 10, then long term studies of thick atmospheres by occultation techniques will be feasible in the future at good levels of accuracy.

Lipa, B.↗

NASA NTRS1981

Waveband evaluation of proposed thematic mapper in forest cover classification

This study involved the evaluation of the characteristics of multispectral scanner data relative to forest cover type mapping, using NASA's NS-001 multispectral scanner to simulate the proposed Thematic Mapper (TM). The objectives were to determine: (1) the optimum number of wavebands to utilize in computer classifications of TM data; (2) which channel combinations provide the highest expected classification accuracy; and (3) the relative merit of each channel in the context of the cover classes examined. Transformed divergence was used as a measure of statistical distance between spectral class densities associated with each of twelve cover classes. The maximum overall mean pair-wise transformed divergence was used as the basis for evaluating all possible waveband combinations available for use in computer-assisted forest cover classifications.

Latty, R. S.↗

NASA NTRS2009

Simulation of the Impact of New Aircraft- and Satellite-based Ocean Surface Wind Measurements on Estimates of Hurricane Intensity

The Hurricane Imaging Radiometer (HIRAD) is a new airborne microwave remote sensor currently under development to enhance real-time hurricane ocean surface wind observations. HIRAD builds on the capabilities of the Stepped Frequency Microwave Radiometer (SFMR), which now operates on NOAA P-3, G-4, and AFRC C-130 aircraft. Unlike the SFMR, which measures wind speed and rain rate along the ground track directly beneath the aircraft, HIRAD will provide images of the surface wind and rain field over a wide swath (approximately 3 times the aircraft altitude). To demonstrate potential improvement in the measurement of peak hurricane winds, we present a set of Observing System Simulation Experiments (OSSEs) in which measurements from the new instrument as well as those from existing platforms (air, surface, and space-based) are simulated from the output of a high-resolution (approximately 1.7 km) numerical model. Simulated retrieval errors due to both instrument noise as well as model function accuracy are considered over the expected range of incidence angles, wind speeds and rain rates. Based on numerous simulated flight patterns and data source combinations, statistics are developed to describe relationships between the observed and true (from the model s perspective) peak wind speed. These results have implications for improving the estimation of hurricane intensity (as defined by the peak sustained wind anywhere in the storm), which may often go un-observed due to sampling limitations.

Uhlhorn, Eric↗

NASA NTRS2010

Establishing Consensus Turbulence Statistics for Hot Subsonic Jets

Many tasks in fluids engineering require knowledge of the turbulence in jets. There is a strong, although fragmented, literature base for low order statistics, such as jet spread and other meanvelocity field characteristics. Some sources, particularly for low speed cold jets, also provide turbulence intensities that are required for validating Reynolds-averaged Navier-Stokes (RANS) Computational Fluid Dynamics (CFD) codes. There are far fewer sources for jet spectra and for space-time correlations of turbulent velocity required for aeroacoustics applications, although there have been many singular publications with various unique statistics, such as Proper Orthogonal Decomposition, designed to uncover an underlying low-order dynamical description of turbulent jet flow. As the complexity of the statistic increases, the number of flows for which the data has been categorized and assembled decreases, making it difficult to systematically validate prediction codes that require high-level statistics over a broad range of jet flow conditions. For several years, researchers at NASA have worked on developing and validating jet noise prediction codes. One such class of codes, loosely called CFD-based or statistical methods, uses RANS CFD to predict jet mean and turbulent intensities in velocity and temperature. These flow quantities serve as the input to the acoustic source models and flow-sound interaction calculations that yield predictions of far-field jet noise. To develop this capability, a catalog of turbulent jet flows has been created with statistics ranging from mean velocity to space-time correlations of Reynolds stresses. The present document aims to document this catalog and to assess the accuracies of the data, e.g. establish uncertainties for the data. This paper covers the following five tasks: Document acquisition and processing procedures used to create the particle image velocimetry (PIV) datasets. Compare PIV data with hotwire and laser Doppler velocimetry (LDV) data published in the open literature. Compare different datasets acquired at roughly the same flow conditions to establish uncertainties. Create a consensus dataset for a range of hot jet flows, including uncertainty bands. Analyze this consensus dataset for self-consistency and compare jet characteristics to those of the open literature. One final objective fulfilled by this work was the demonstration of a universal scaling for the jet flow fields, at least within the region of interest to aeroacoustics. The potential core length and the spread rate of the half-velocity radius were used to collapse of the mean and turbulent velocity fields over the first 20 jet diameters in a highly satisfying manner.

Bridges, James↗

NASA NTRS2023

Finding the magnetopause location using soft X-ray observations and a statistical inverse method

Variability in the location and shape of the dayside magnetopause is attributed to magnetic reconnection, a fundamental process that enables the transfer of mass, energy, and momentum from the solar wind into the magnetosphere. The spatial and temporal properties of the magnetopause, under varying solar and magnetospheric conditions, remain largely unknown because empirical studies using in-situ observations are challenging to interpret. Global wide field-of-view (FOV) imaging is the only means to simultaneously observe the spatial distribution of the plasma properties over the vast dayside magnetospheric region and, subsequently, quantify the energy transport from the interplanetary medium into the terrestrial magnetosphere. Two upcoming missions, ESA/CAS SMILE and NASA’s LEXI will provide wide-field imagery of the dayside magnetosheath in soft X-rays, an emission generated by charge exchange interactions between high charge-state heavy ions of solar wind origin and exospheric neutral atoms. High-cadence two-dimensional observations of the magnetosheath will allow the estimation of dynamic properties of its inner boundary, the magnetopause, and enable studies of its response to changes in the solar wind dynamic pressure and interplanetary magnetic field orientation. This work introduces a statistically-based estimation approach based on inverse theory to estimate the spatial distribution of magnetosheath soft X-ray emissivities and, with this, identify the location of the magnetopause over the Sun−Earth line. To do so, we simulate the magnetosheath structure using the MHD-based OpenGGCM model and generate synthetic soft X-ray images using LEXI’s orbit and attitude information. Our results show that 3-D estimations using the described statistically-based technique are robust against Poisson-distributed shot noise inherent to soft X-ray images. Also, our proposed methodology shows that the accuracy of both three-dimensional (3-D) estimation and the magnetopause standoff distance calculation highly depends on the observational point.

Gonzalo Cucho-Padin↗

NASA NTRS1999

Direct Detection Doppler Lidar for Spaceborne Wind Measurement

Aerosol and molecular based versions of the double-edge technique can be used for direct detection Doppler lidar spaceborne wind measurement. The edge technique utilizes the edge of a high spectral resolution filter for high accuracy wind measurement using direct detection lidar. The signal is split between an edge filter channel and a broadband energy monitor channel. The energy monitor channel is used for signal normalization. The edge measurement is made as a differential frequency measurement between the outgoing laser signal and the atmospheric backscattered return for each pulse. As a result the measurement is insensitive to laser and edge filter frequency jitter and drift at a level less than a few parts in 10(exp 10). We have developed double edge versions of the edge technique for aerosol and molecular-based lidar measurement of the wind. Aerosol-based wind measurements have been made at Goddard Space Flight Center and molecular-based wind measurements at the University of Geneva. We have demonstrated atmospheric measurements using these techniques for altitudes from 1 to more than 10 km. Measurement accuracies of better than 1.25 m/s have been obtained with integration times from 5 to 30 seconds. The measurements can be scaled to space and agree, within a factor of two, with satellite-based simulations of performance based on Poisson statistics. The theory of the double edge aerosol technique is described by a generalized formulation which substantially extends the capabilities of the edge technique. It uses two edges with opposite slopes located about the laser frequency at approximately the half-width of each edge filter. This doubles the signal change for a given Doppler shift and yields a factor of 1.6 improvement in the measurement accuracy compared to the single edge technique. The use of two high resolution edge filters substantially reduces the effects of Rayleigh scattering on the measurement, as much as order of magnitude, and allows the signal to noise ratio to be substantially improved in areas of low aerosol backscatter. We describe a method that allows the Rayleigh and aerosol components of the signal to be independently determined using the two edge channels and an energy monitor channel. The effects of Rayleigh scattering may then subtracted from the measurement and we show that the correction process does not significantly increase the measurement noise for Rayleigh to aerosol ratios up to 10. We show that for small Doppler shifts a measurement accuracy of 0.4 m/s can be obtained for 5000 detected photon, 1.2 m/s for 1000 detected photons, and 3.7 m/s for 50 detected photons for a Rayleigh to aerosol ratio of 5. Methods for increasing the dynamic range of the aerosol-based system to more than +/- 100 m/s are given.

Korb, C. Laurence↗

DOE OSTI2025

Modeling Protein–Protein and Protein–Ligand Interactions by the ClusPro Team in CASP16

ABSTRACT In the CASP16 experiment, our team employed hybrid computational strategies to predict both protein–protein and protein–ligand complex structures. For protein–protein docking, we combined physics‐based sampling—using ClusPro FFT docking and molecular dynamics—with AlphaFold (AF)‐based sampling, followed by AF‐based refinement. Our method produced numerous high‐accuracy complex models, including cases where AF alone failed, underscoring the critical role of physics‐based sampling alongside deep learning‐based refinement. For protein–ligand docking, we integrated the ClusPro LigTBM template‐based approach with a machine learning‐based confidence model for rescoring. The method preserves conserved interaction fragments derived from homologous complexes, followed by local resampling using physics‐based sampling and a diffusion model. Our template‐based strategy achieved a mean lDDT‐PLI of 0.69 across 233 targets, which was highly competitive. These results demonstrate that combining physics‐based modeling with AI‐driven refinement can significantly enhance the accuracy of both protein–protein and protein–ligand structure predictions.

Ashizawa, Ryota [Department of Applied Mathematics↗

NASA NTRS1987

Evaluation of several classification schemes for mapping forest cover types in Michigan

Landsat MSS data were evaluated for mapping forest cover types in the northern Lower Peninsula of Michigan. The study examined seasonal variations, interpretation procedures and vegetation composition/distribution and their effect on overall classification accuracy and ability to identify individual pine species. Photographic images were used for visual interpretations while digital analysis was performed using a common (ERDAS) microcomputer image processing system. The classification schemes were evaluated using contingency tables and were ranked using the KAPPA statistic. The various classification schemes were ranked differentially according to study site location. Visual interpretation procedures ranked best, or least accurate, depending on the spatial distribution and complexity of the forest cover. Supervised classification techniques were more accurate than unsupervised clustering over all sites and seasons. Maximum likelihood classification of June data was superior to any digital classification technique of February data. The study indicates that classification accuracy is more dependent on the composition and distribution of forests in the northern lower Peninsula of Michigan than on the selection of a particular classification scheme.

Hudson, W. D.↗

NASA NTRS1994

Application of a Monte Carlo accuracy assessment tool to TDRS and GPS

In support of a NASA study on the application of radio interferometry to satellite orbit determination, MITRE developed a simulation tool for assessing interferometric tracking accuracy. Initially, the tool was applied to the problem of determining optimal interferometric station siting for orbit determination of the Tracking and Data Relay Satellite (TDRS). Subsequently, the Orbit Determination Accuracy Estimator (ODAE) was expanded to model the general batch maximum likelihood orbit determination algorithms of the Goddard Trajectory Determination System (GTDS) with measurement types including not only group and phase delay from radio interferometry, but also range, range rate, angular measurements, and satellite-to-satellite measurements. The user of ODAE specifies the statistical properties of error sources, including inherent observable imprecision, atmospheric delays, station location uncertainty, and measurement biases. Upon Monte Carlo simulation of the orbit determination process, ODAE calculates the statistical properties of the error in the satellite state vector and any other parameters for which a solution was obtained in the orbit determination. This paper presents results from ODAE application to two different problems: (1)determination of optimal geometry for interferometirc tracking of TDRS, and (2) expected orbit determination accuracy for Global Positioning System (GPS) tracking of low-earth orbit (LEO) satellites. Conclusions about optimal ground station locations for TDRS orbit determination by radio interferometry are presented, and the feasibility of GPS-based tracking for IRIDIUM, a LEO mobile satellite communications (MOBILSATCOM) system, is demonstrated.

Pavloff, Michael S.↗