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DOE OSTI2023

Active Thermochemical Tables: Enthalpies of Formation of Bromo- and Iodo-Methanes, Ethenes and Ethynes

Here, the thermochemistry of halocarbon species containing iodine and bromine is examined through an extensive interplay between new Feller–Peterson–Dixon (FPD) style composite methods and a detailed analysis of all available experimental and theoretical determinations using the thermochemical network that underlies the Active Thermochemical Tables (ATcT). From the computational viewpoint, a slower convergence of the components of composite thermochemistry methods is observed relative to species that solely contain first row elements, leading to a higher computational expense for achieving comparable levels of accuracy. Potential systematic sources of computational uncertainty are investigated, and, not surprisingly, spin-orbit coupling is found to be a critical component, particularly for iodine containing molecular species. The ATcT analysis of available experimental and theoretical determinations indicates that prior theoretical determinations have significantly larger uncertainties than originally reported, particularly in cases where molecular spin-orbit effects were ignored. Accurate and reliable heats of formation are reported for 38 halogen containing systems, based on combining the current computations with previous experimental and theoretical work via the ATcT approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2013

Mars Sample Return Landed with Red Dragon

A Mars Sample Return (MSR) mission is the highest priority science mission for the next decade as recommended by the recent Decadal Survey of Planetary Science. However, an affordable program to carry this out has not been defined. This paper describes a study that examined use of emerging commercial capabilities to land the sample return elements, with the goal of reducing mission cost. A team at NASA Ames examined the feasibility of the following scenario for MSR: A Falcon Heavy launcher injects a SpaceX Dragon crew capsule and trunk onto a Trans Mars Injection trajectory. The capsule is modified to carry all the hardware needed to return samples collected on Mars including a Mars Ascent Vehicle (MAV), an Earth Return Vehicle (ERV) and Sample Collection and Storage hardware. The Dragon descends to land on the surface of Mars using SuperSonic Retro Propulsion (SSRP) as described by Braun and Manning [IEEEAC paper 0076, 2005]. Samples are acquired and deliverd to the MAV by a prelanded asset, possibly the proposed 2020 rover. After samples are obtained and stored in the ERV, the MAV launches the sample-containing ERV from the surface of Mars. We examined cases where the ERV is delivered to either low Mars orbit (LMO), C3 = 0 (Mars escape), or an intermediate energy state. The ERV then provides the rest of the energy (delta V) required to perform trans-Earth injection (TEI), cruise, and insertion into a Moon-trailing Earth Orbit (MTEO). A later mission, possibly a crewed Dragon launched by a Falcon Heavy (not part of the current study) retrieves the sample container, packages the sample, and performs a controlled Earth re-entry to prevent Mars materials from accidentally contaminating Earth. The key analysis methods used in the study employed a set of parametric mass estimating relationships (MERs) and standard aerospace analysis software codes modified for the MAV class of launch vehicle to determine the range of performance parameters that produced converged spacecraft designs capable of meeting mission requirements. Subsystems modeled in this study included structures, power system, propulsion system, nose fairing, thermal insulation, actuation devices, and GN&C. Best practice application of loads and design margins for all resources were used. Both storable and cryogenic propellant systems were examined. The landed mass and lander capsule size provide boundary conditions for the MAV design and packaging. We estimated the maximum mass the Dragon capsule is capable of landing. This and the volume capability to store the MAV was deduced from publically available data from SpaceX as well as our own engineering and aerodynamic estimates. Minimum gross-liftoff mass (GLOM) for the MAV were obtained for configurations that used pump-fed storable bi-propellant rocket engines for both the MAV and the ERV stage. The GLOM required fits within our internal estimate of the mass that Dragon can land at low elevation/optimal seasons on Mars. Based on the analysis, we show that a single Mars launch sample return mission is feasible using current commercial capabilities to deliver the return spacecraft assets.

Mars Ascent Vehicle (MAV)↗

NASA NTRS1974

Stress, stability and vibration of complex, branched shells of revolution

A comprehensive computer program, designated BOSOR4, for analysis of the stress, stability, and vibration of segmented, ring-stiffened, branched shells of revolution and prismatic shells and panels is described. The program performs large-deflection axisymmetric stress analysis, small-deflection nonsymmetric stress analysis, modal vibration analysis with axisymmetric nonlinear prestress included, and buckling analysis with axisymmetric or nonsymmetric prestress. One of the main advantages of the code is the provision for realistic engineering details such as eccentric load paths, internal supports, arbitrary branching conditions, and a 'library' of wall constructions. The program is based on the finite-difference energy method, which is very rapidly convergent with increasing numbers of mesh points. The organization of the program is briefly described with the flow of calculations charted for each of the types of analysis. Overlay charts and core storage requirements are given for the CDC 6600, IBM 370/165, and UNIVAC 1108 versions of BOSOR4.

Bushnell, D.↗

DOE OSTI2025

Dark Energy Survey Year 3 results: $w$CDM cosmology from simulation-based inference with persistent homology on the sphere

We present cosmological constraints from Dark Energy Survey Year 3 (DES Y3) weak lensing data using persistent homology, a topological data analysis technique that tracks how features like clusters and voids evolve across density thresholds. For the first time, we apply spherical persistent homology to galaxy survey data through the algorithm TopoS2, which is optimized for curved-sky analyses and HEALPix compatibility. Employing a simulation-based inference framework with the Gower Street simulation suite, specifically designed to mimic DES Y3 data properties, we extract topological summary statistics from convergence maps across multiple smoothing scales and redshift bins. After neural network compression of these statistics, we estimate the likelihood function and validate our analysis against baryonic feedback effects, finding minimal biases (under $0.3σ$) in the $Ω_\mathrm{m}-S_8$ plane. Assuming the $w$CDM model, our combined Betti numbers and second moments analysis yields $S_8 = 0.821 \pm 0.018$ and $Ω_\mathrm{m} = 0.304\pm0.037$-constraints 70% tighter than those from cosmic shear two-point statistics in the same parameter plane. Our results demonstrate that topological methods provide a powerful and robust framework for extracting cosmological information, with our spherical methodology readily applicable to upcoming Stage IV wide-field galaxy surveys.

Prat, J. [Nordita; Royal Inst. Tech., Sodertalje; ↗

DOE OSTI2022

Diversity and conservation of plant small secreted proteins associated with arbuscular mycorrhizal symbiosis

Arbuscular mycorrhizal symbiosis (AMS) is widespread mutualistic association between plants and fungi, which plays an essential role in nutrient exchange, enhancement in plant stress resistance, development of host, and ecosystem sustainability. Previous studies have shown that plant small secreted proteins (SSPs) are involved in beneficial symbiotic interactions. However, the role of SSPs in the evolution of AMS has not been well studied yet. In this study, we performed computational analysis of SSPs in 60 plant species and identified three AMS-specific ortholog groups containing SSPs only from at least 30% of the AMS species in this study and three AMS-preferential ortholog groups containing SSPs from both AMS and non-AMS species, with AMS species containing significantly more SSPs than non-AMS species. We found that independent lineages of monocot and eudicot plants contained genes in the AMS-specific ortholog groups and had significant expansion in the AMS-preferential ortholog groups. Also, two AMS-preferential ortholog groups showed convergent changes, between monocot and eudicot species, in gene expression in response to arbuscular mycorrhizal fungus Rhizophagus irregularis. Furthermore, conserved cis-elements were identified in the promoter regions of the genes showing convergent gene expression. We found that the SSPs, and their closely related homologs, in each of three AMS-preferential ortholog groups, had some local variations in the protein structural alignment. We also identified genes co-expressed with the Populus trichocarpa SSP genes in the AMS-preferential ortholog groups. This first plant kingdom-wide analysis on SSP provides insights on plant-AMS convergent evolution with specific SSP gene expression and local diversification of protein structures.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2022

Diurnal Waves Forced By Horizontal Convergence of Near-Surface Winds on Mars

Boundary-layer winds near steeply sloped topography excite a distinct type of atmospheric wave. Basic properties of the waves were determined through analysis of 7 Mars years of temperature profiles from the Mars Climate Sounder on Mars Reconnaissance Orbiter. A more complete understanding of the waves was derived from a simulation with the NASA Ames Mars General Circulation Model. This type of wave appears in the tropics in the vicinity of conspicuous surface features, such as large volcanoes and the rim of Isidis Planitia. The amplitude is typically 5–10 K, the vertical wavelength is about 40 km, the zonal wavelength is about 1400 km, and the zonal phase speed relative to the surface is about 25 m s−1. The wave forcing comes from horizontal convergence of the near-surface winds, which generates a daily surge in the vertical winds. These convergence zones were not previously recognized as an important source of atmospheric waves on Mars. Strong forcing occurs only within a limited range of local time, producing wave packets (diurnal pulses) rather than steady oscillations. Waves are present throughout the year and their properties vary with season. Near the solstices, the wave amplitude is largest in the tropics of the summer hemisphere, where the convergence zones are stronger than in the winter hemisphere. The diurnal-mean zonal winds, which vary with latitude and season, control the direction of propagation of the predominant waves through filtering by critical levels.

Mars↗

DOE OSTI2020

Spectral Mesh-Free Quadrature for Planar Regions Bounded by Rational Parametric Curves

This article presents spectral, mesh-free, Green’s theorem-based numerical quadrature schemes for integrating functions over planar regions bounded by rational parametric curves. Our algorithm proceeds in two steps: (1) We first find intermediate quadrature rules for line integrals along the region’s boundary curves corresponding to Green’s theorem. (2) We then use a high-order quadrature rule to compute the numerical antiderivative of the integrand along a coordinate axis, which is used to evaluate the Green’s theorem line integral. We present two methods to compute the intermediate quadrature rule. The first is spectrally accurate (it converges faster than any algebraic order with respect to number of quadrature points) and is relatively easy to implement, but has no guarantee of polynomial exactness. The second guarantees exactness for polynomial integrands up to a pre-specified degree with an a priori-known number of quadrature points and retains the convergence properties of the first, but is slightly more complicated. The quadrature schemes have applications to computation of geometric moments, immersogeometric analysis, conservative field transfer between high-order meshes, and initialization of multi-material simulations with rational geometry. We compare the quadrature schemes produced using our method to other methods in the literature and show that they are much more efficient both in terms of number of quadrature points and computational time. We provide an open-source implementation of the algorithm in MATLAB.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Urban heat islands can influence the wind energy resource during heatwaves

Urban wind energy is critical for sustainable electricity generation in cities. However, little research has explored how the urban heat island (UHI) effect influences wind energy, particularly in heatwaves when energy demand surges. In this study, we examine wind energy distribution in the Boston–Providence metropolitan area during heatwaves, using Weather Research and Forecasting (WRF) model integrated with Building Energy Parameterization/Building Energy Model (BEP/BEM). Two scenarios, a realistic case and a hypothetical case without urban warmth, were compared to isolate UHI impacts. Results reveal that UHI induces a "wind energy loss zone" in this urban area, reducing wind power density (WPD) by 20–30 W/m 2 at 50–100 m, while suburban/rural areas exhibit a "wind energy gain zone," with WPD increases up to 40 W/m 2 at 150–200 m. These losses diminish with distance from urban centers and become negligible beyond main urban and suburban sprawl. Heatwave expands the urban "loss zone", while amplifying wind energy gains in suburban/rural areas, driven by stronger thermal gradients and weakened background winds that intensify air convergence in urban and urban-rural circulations, thereby exacerbating urban wind energy losses by 15–20 %. An analysis of 235 wind farms using turbine power curves reveals that built areas dependent on stand-alone or off-grid turbines face significant energy deficits during a heatwave. Wind energy drops by up to 25 %, while cooling-related building energy demand rises 30–40 % during a heatwave. These findings underscore the need for strategic urban wind energy planning to ensure reliable power during extreme heat.

Energy - Wind↗

DOE OSTI2026

Efficient Probabilistic Visualization of Local Divergence of 2D Vector Fields with Independent Gaussian Uncertainty

This work focuses on visualizing uncertainty of local divergence of two-dimensional vector fields. Divergence is one of the fundamental attributes of fluid flows, as it can help domain scientists analyze potential positions of sources (positive divergence) and sinks (negative divergence) in the flow. However, uncertainty inherent in vector field data can lead to erroneous divergence computations, adversely impacting downstream analysis. While Monte Carlo (MC) sampling is a classical approach for estimating divergence uncertainty, it suffers from slow convergence and poor scalability with increasing data size and sample counts. Thus, we present a two-fold contribution that tackles the challenges of slow convergence and limited scalability of the MC approach. (1) We derive a closed-form approach for highly efficient and accurate uncertainty visualization of local divergence, assuming independently Gaussian-distributed vector uncertainties. (2) We further integrate our approach into Viskores, a platform-portable parallel library, to accelerate uncertainty visualization. In our results, we demonstrate significantly enhanced efficiency and accuracy of our serial analytical (speed-up up to 1946×) and parallel Viskores (speed-up up to 19698×) algorithms over the classical serial MC approach. We also demonstrate qualitative improvements of our probabilistic divergence visualizations over traditional mean-field visualization, which disregards uncertainty. We validate the accuracy and efficiency of our methods on wind forecast and ocean simulation datasets.

Ouermi, Timbwaoga [University of Utah]↗

NASA NTRS1972

Stability analysis of Riccati covariance equations of Kalman filter.

The present paper takes the basic mathematical approach to analyze the stability of Riccati equations. First, a simple stability criterion like that of the linear constant coefficient system is sought for the nonlinear constant Riccati Equation. Then, a complete analysis on the limiting covariance P follows. The analysis is focussed on the main theorem. Finally, the computational aspects of the Riccati equations are analyzed with examples. The application of this analysis is to provide a simple stability criterion for the Kalman filter computation to test and predict filter convergence and thus modify filter parameters accordingly.

Teng, L.↗

NASA NTRS1977

Absorption spectrum of Pb I between 1350 and 2041 A

The high resolution absorption spectrum of Pb I is reported between 1350 and 2041 A. Transitions are observed from the 6p2 (1/2,1/2)0, (3/2,1/2)1, and (3/2,1/2)2 levels to levels with J less than or equal to 2 associated with 6pns and 6pnd configurations. Energy levels have been determined with n(asterisk) values as high as 74. More than 500 spectral features and 370 odd parity energy levels are reported, a major part of which are new. These observations include five electric quadrupole transitions and 31 nuclear-spin-induced transitions from the Pb-207 isotope. Ionization limits of 59819.57 per cm and 73900.64 per cm have been determined for levels converging on the 6p 2P(1/2)O and 6p 2P(3/2)O levels of Pb II, respectively. An analysis of these data in terms of Lu-Fano graphical methods and multichannel quantum defect parametrization also is presented.

Brown, C. M.↗

NASA NTRS1986

Transonic airfoil analysis and design in nonuniform flow

A nonuniform transonic airfoil code is developed for applications in analysis, inverse design and direct optimization involving an airfoil immersed in propfan slipstream. Problems concerning the numerical stability, convergence, divergence and solution oscillations are discussed. The code is validated by comparing with some known results in incompressible flow. A parametric investigation indicates that the airfoil lift-drag ratio can be increased by decreasing the thickness ratio. A better performance can be achieved if the airfoil is located below the slipstream center. Airfoil characteristics designed by the inverse method and a direct optimization are compared. The airfoil designed with the method of direct optimization exhibits better characteristics and achieves a gain of 22 percent in lift-drag ratio with a reduction of 4 percent in thickness.

Chang, J. F.↗

NASA NTRS1988

Exact image theory for the slab problem

Exact image theory, recently introduced for the exact solution of problems involving homogeneous half spaces and microstrip-like geometries, is developed here for the problem of homogeneous slab of isotropic dielectric and/or magnetic material in free space. Expressions for image sources, creating the exact reflected and transmitted fields, are given and their numerical evaluation is demonstrated. Nonradiating modes, guided by the slab and responsible for the loss of convergence of the image functions, are considered and extracted. The theory can be applied, for example, in an analysis of finite ground planes in microstrip antenna structures.

Lindell, I. V.↗

NASA NTRS1989

Numerical algorithms for computations of feedback laws arising in control of flexible systems

Several continuous models will be examined, which describe flexible structures with boundary or point control/observation. Issues related to the computation of feedback laws are examined (particularly stabilizing feedbacks) with sensors and actuators located either on the boundary or at specific point locations of the structure. One of the main difficulties is due to the great sensitivity of the system (hyperbolic systems with unbounded control actions), with respect to perturbations caused either by uncertainty of the model or by the errors introduced in implementing numerical algorithms. Thus, special care must be taken in the choice of the appropriate numerical schemes which eventually lead to implementable finite dimensional solutions. Finite dimensional algorithms are constructed on a basis of a priority analysis of the properties of the original, continuous (infinite diversional) systems with the following criteria in mind: (1) convergence and stability of the algorithms and (2) robustness (reasonable insensitivity with respect to the unknown parameters of the systems). Examples with mixed finite element methods and spectral methods are provided.

Lasiecka, Irena↗

NASA NTRS1995

Pseudo-time method for optimal shape design using the Euler equations

We exploit a novel idea for the optimization of flows governed by the Euler equations. The algorithm consists of marching on the design hypersurface while improving the distance to the state and costate hypersurfaces. We consider the problem of matching the pressure distribution to a desired one, subject to the euler equations, both for subsonic and supersonic flows. The rate of convergence to the minimum for the cases considered is 3 to 4 times slower than that of the analysis problem. Results are given for Ringleb flow and a shockless recompression case.

Iollo, Angelo↗

NASA NTRS2000

Parallel performance investigations of an unstructured mesh Navier-Stokes solver

A Reynolds-averaged Navier-Stokes solver based on unstructured mesh techniques for analysis of high-lift configurations is described. The method makes use of an agglomeration multigrid solver for convergence acceleration. Implicit line-smoothing is employed to relieve the stiffness associated with highly stretched meshes. A GMRES technique is also implemented to speed convergence at the expense of additional memory usage. The solver is cache efficient and fully vectorizable, and is parallelized using a two-level hybrid MPI-OpenMP implementation suitable for shared and/or distributed memory architectures, as well as clusters of shared memory machines. Convergence and scalability results are illustrated for various high-lift cases.

Mavriplis, Dimitri J.↗

NASA NTRS1997

Distributed-Memory Computing With the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA)

The Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA), a Navier-Stokes solver, has been modified for use in a parallel, distributed-memory environment using the Message-Passing Interface (MPI) standard. A standard domain decomposition strategy is used in which the computational domain is divided into subdomains with each subdomain assigned to a processor. Performance is examined on dedicated parallel machines and a network of desktop workstations. The effect of domain decomposition and frequency of boundary updates on performance and convergence is also examined for several realistic configurations and conditions typical of large-scale computational fluid dynamic analysis.

Riley, Christopher J.↗

NASA NTRS2014

Using Ensemble Short-Term Initialized Coupled NASA GEOS5 Climate Model Integrations to Study Convective Bias Growth

The representation of convective processes, particularly deep convection in the tropics, remains a persistent problem in climate models. In fact structural biases in the distribution of tropical rainfall in the CMIP5 models is hardly different than that of the CMIP3 versions. Given that regional climate change at higher latitudes is sensitive to the configuration of tropical forcing, this persistent bias is a major issue for the credibility of climate change projections. In this study we use model output from integrations of the NASA Global Earth Observing System Five (GEOS5) climate modeling system to study the evolution of biases in the location and intensity of convective processes. We take advantage of a series of hindcast experiments done in support of the US North American Multi-Model Ensemble (NMME) initiative. For these experiments a nine-month forecast using a coupled model configuration is made approximately every five days over the past 30 years. Each forecast is started with an updated analysis of the ocean, atmosphere and land states. For a given calendar month we have approximately 180 forecasts with daily means of various quantities. These forecasts can be averaged to essentially remove "weather scales" and highlight systematic errors as they evolve. Our primary question is to ask how the spatial structure of daily mean precipitation over the tropics evolves from the initial state and what physical processes are involved. Errors in parameterized convection, various water and energy fluxes and the divergent circulation are found to set up on fast time scales (order five days) compared to errors in the ocean, although SST changes can be non-negligible over that time. For the month of June the difference between forecast day five versus day zero precipitation looks quite similar to the difference between the June precipitation climatology and that from the Global Precipitation Climatology Project (GPCP). We focus much of our analysis on the influence of SST gradients, associated PBL baroclinicity enabled by turbulent mixing, the ensuing PBL moisture convergence, and how changes in these processes relate to convective precipitation bias growth over this short period.

Cohen, Charlie↗