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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Synthesis and characterization of 5,15-bis(hydroxymethyl)porphyrins – simple compounds distantly inspired by the chlorosomal bacteriochlorophylls

A self-assembly paradigm is provided in green photosynthetic bacteria by the chlorin macrocycle bacteriochlorophyll (BChl) c, which contains a 3-(1-hydroxyethyl) substituent, central magnesium ion, and 13-keto group. The assembled BChl c structure is a powerful light-harvesting apparatus that can support life even under extreme low-light conditions. Here, inspired by the work of Balaban, two far simpler porphyrins have been synthesized, 5,15-bis(hydroxymethyl)-10,20-diphenylporphinatozinc(II) (Ph/CH 2 OH) and 5,15-bis(hydroxymethyl)porphinatozinc(II) (H/CH 2 OH), and analogues wherein ethyl replaces hydroxymethyl (Ph/Et and H/Et). Examination of Ph/CH 2 OH and H/CH 2 OH by time-resolved spectroscopy showed an ∼2-fold enhancement in the singlet excited-state lifetime compared to meso-tetraphenylporphinatozinc(II) (ZnTPP). The single-crystal X-ray diffraction revealed distinct packing patterns. Porphyrin Ph/CH 2 OH exhibited double staircases wherein (1) each zinc is pentacoordinate (by apical coordination of one hydroxymethyl group of a porphyrin in the same staircase), (2) the second hydroxymethyl group is hydrogen-bonded to an apically coordinated hydroxymethyl oxygen atom in the adjacent staircase, (3) the porphyrins in a given staircase are coplanar but cofacially offset with each other, and (4) the adjacent staircases are oriented approximately 72° relative to each other. Porphyrin H/CH 2 OH assembled wherein (1) each zinc is hexacoordinate by ligation of hydroxymethyl moieties, (2) each hydroxymethyl –OH is hydrogen-bonded with an acetonitrile solvent molecule in the lattice, and (3) the planes of the four nearest neighbor porphyrins are essentially perpendicular to a given porphyrin. Study of the solid-state packing patterns of sparsely substituted porphyrins enables insights into how the structural design of tetrapyrroles can guide their aggregate self-assembly.

Tran, Vy-Phuong [North Carolina State University, ↗
DOE OSTI2023

Real-space solution to the electronic structure problem for nearly a million electrons

We report a Kohn–Sham density functional theory calculation of a system with more than 200 000 atoms and 800 000 electrons using a real-space high-order finite-difference method to investigate the electronic structure of large spherical silicon nanoclusters. Our system of choice was a 20 nm large spherical nanocluster with 202 617 silicon atoms and 13 836 hydrogen atoms used to passivate the dangling surface bonds. To speed up the convergence of the eigenspace, we utilized Chebyshev-filtered subspace iteration, and for sparse matrix–vector multiplications, we used blockwise Hilbert space-filling curves, implemented in the PARSEC code. For this calculation, we also replaced our orthonormalization + Rayleigh–Ritz step with a generalized eigenvalue problem step. We utilized all of the 8192 nodes (458 752 processors) on the Frontera machine at the Texas Advanced Computing Center. We achieved two Chebyshev-filtered subspace iterations, yielding a good approximation of the electronic density of states. Our work pushes the limits on the capabilities of the current electronic structure solvers to nearly 106 electrons and demonstrates the potential of the real-space approach to efficiently parallelize large calculations on modern high-performance computing platforms.

Chemistry↗
DOE OSTI2022

Zero-Truncated Poisson Tensor Decomposition for Sparse Count Data

We propose a novel statistical inference paradigm for zero-inflated multiway count data that dispenses with the need to distinguish between true and false zero counts. Our approach ignores all zero entries and applies zero-truncated Poisson regression on the positive counts. Inference is accomplished via tensor completion that imposes low-rank structure on the Poisson parameter space. Our main result shows that an $\textit{N}$-way rank-R parametric tensor 𝓜 ϵ (0, ∞) $I$Χ∙∙∙Χ$I$ generating Poisson observations can be accurately estimated from approximately $IR^2 \text{log}^2_2(I)$ non-zero counts for a nonnegative canonical polyadic decomposition. Several numerical experiments are presented demonstrating that our zero-truncated paradigm is comparable to the ideal scenario where the locations of false zero counts are known $\textit{a priori}$.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

U-Pb isotopic ages and characteristics of ancient (greater than 4.0 Ga) lunar highland rocks

A review of the present (and certainly sparse) U-Pb isotopic database for ancient (greater than 4.0 Ga) lunar highland rocks indicates that both early-forming anorthosites and high-Mg suite rocks were formed from sources with a wide variety of U-238/Pb-204(mu) values as early as 4.44 Ga. The U-Pb data from Apollo 16 anorthosites 67075, 60025, and 62337 indicate source-mu values between approximately 55 and approximately 350; whereas values for high-Mg suite rocks are tentatively considered to be over 500, similar to KREEP sources. At present, I interpret the data to indicate that either early cumulates were formed slowly in a magma environment that allowed isotopic reequilibration or mixing over a long period of crystallization, or these cumulates formed from rapidly-evolving (both geochemically and isotopically) residual liquids. It is possible that an early bombardment period played a role in the mixing process.

Premo, W. R.↗
NASA NTRS1994

Globular cluster photometry with the Hubble Space Telescope. 3: Blue stragglers and variable stars in the core of M3

This paper describes Hubble Space Telescope (HST)/Planetary Camera-I images of the core of the dense globular cluster M3 (NGC 5272). Stellar photometry in the F555W (V) and F785LP (I) bands, with a 1-sigma photometric accuracy of about 0.1 mag, has been used to construct color-magnitude diagrams of about 4700 stars above the main-sequence turnoff within r less than or approximately equal to 1 min of the cluster center. We have also analyzed archival HST F336W (U) images of M3 obtained by the Wide Field/Planetary Camera-I Instrument Definition Team. The UVI data are used to identify 28 blue straggler (BS) stars within the central 0.29 sq. arcmin. The specific frequency of BSs in this region of M3, N(sub BS)/N(sub V less than (V(HB)+2)) = 0.094 +/- 0.019, is about a factor of 2 - 3 higher than that found by Bolte et al. in a recent ground-based study of the same region, but comparable to that seen in the sparse outer parts of the same cluster and in HST observations of the core of the higher density cluster 47 Tuc. The BSs in M3 are slightly more centrally concentrated than red giant branch stars while horizontal branch stars are somewhat less concentrated red giants. The radial distribution of V-selected subgiant and turnoff stars is well fit by a King model with a core radius r(sub core) = 28 arcmin +/- 2 arcmin (90% confidence limits), which corresponds to 1.4 pc. Red giant and horizontal branch stars selected in the ultraviolet data (U less than 18) have a somewhat more compact distribution (r(sub core) = 22.5 arcmin). The HST U data consist of 17 exposures acquired over a span of three days. We have used these data to isolate 40 variable stars for which relative astrometry, brightnesses, colors, and light curves are presented. A Kolmogorov-Smirnov test indicates that, typically, the variability for each star is significant at the 95% level. We identify two variable BS candidates (probably of the SX Phe type), out of a sample of approximately 25 BSs in which variability could have been detected. Most of the variables are RR Lyrae stars on the horizontal branch. All of them have periods P greater than or approximately equal 8 h.

Guhathakurta, Puragra↗
NASA NTRS1986

Preconditioning matrices for Chebyshev derivative operators

The problem of preconditioning the matrices arising from pseudo-spectral Chebyshev approximations of first order operators is considered in both one and two dimensions. In one dimension a preconditioner represented by a full matrix which leads to preconditioned eigenvalues that are real, positive, and lie between 1 and pi/2, is already available. Since there are cases in which it is not computationally convenient to work with such a preconditioner, a large number of preconditioners were studied which were more sparse (in particular three and four diagonal matrices). The eigenvalues of such preconditioned matrices are compared. The results were applied to the problem of finding the steady state solution to an equation of the type u sub t = u sub x + f, where the Chebyshev collocation is used for the spatial variable and time discretization is performed by the Richardson method. In two dimensions different preconditioners are proposed for the matrix which arises from the pseudo-spectral discretization of the steady state problem. Results are given for the CPU time and the number of iterations using a Richardson iteration method for the unpreconditioned and preconditioned cases.

Rothman, Ernest E.↗
NASA NTRS1999

Efficient Implementations of the Quadrature-Free Discontinuous Galerkin Method

The efficiency of the quadrature-free form of the dis- continuous Galerkin method in two dimensions, and briefly in three dimensions, is examined. Most of the work for constant-coefficient, linear problems involves the volume and edge integrations, and the transformation of information from the volume to the edges. These operations can be viewed as matrix-vector multiplications. Many of the matrices are sparse as a result of symmetry, and blocking and specialized multiplication routines are used to account for the sparsity. By optimizing these operations, a 35% reduction in total CPU time is achieved. For nonlinear problems, the calculation of the flux becomes dominant because of the cost associated with polynomial products and inversion. This component of the work can be reduced by up to 75% when the products are approximated by truncating terms. Because the cost is high for nonlinear problems on general elements, it is suggested that simplified physics and the most efficient element types be used over most of the domain.

Lockard, David P.↗
DOE OSTI2026

Latent Twins

Over the past decade, scientific machine learning has transformed the development of mathematical and computational frameworks for analyzing, modeling, and predicting complex systems. From inverse problems to numerical partial differential equations (PDEs), dynamical systems, and model reduction, these advances have pushed the boundaries of what can be simulated. Yet they have often progressed in parallel, with representation learning and algorithmic solution methods evolving largely as separate pipelines. With Latent Twins, we propose a unifying mathematical framework that creates a hidden surrogate in latent space for the underlying equations. Whereas digital twins mirror physical systems in the digital world, Latent Twins mirror mathematical systems in a learned latent space governed by operators. Through this lens, classical modeling, inversion, model reduction, and operator approximation all emerge as special cases of a single principle. We establish the fundamental approximation properties of Latent Twins for both ordinary differential equations (ODEs) and PDEs and demonstrate the framework across three representative settings: (i) canonical ODEs, capturing diverse dynamical regimes; (ii) a PDE benchmark using the shallow-water equations, contrasting Latent Twin simulations with deep operator network and forecasts with a four-dimensional variational method baseline; and (iii) a challenging real-data geopotential reanalysis dataset, reconstructing and forecasting from sparse, noisy observations. Latent Twins provide a compact, interpretable surrogate for solution operators that evaluate across arbitrary time gaps in a single-shot, while remaining compatible with scientific pipelines such as assimilation, control, and uncertainty quantification. Looking forward, this framework offers scalable, theory-grounded surrogates that bridge data-driven representation learning and classical scientific modeling across disciplines.

Latent Twins↗
DOE OSTI2023

The evolution of HCO + in molecular clouds using a novel chemical post-processing algorithm

Modelling the chemistry of molecular clouds is critical to accurately simulating their evolution. To reduce computational cost, 3D simulations generally restrict their chemistry to species with strong heating and cooling effects. Time-dependent information about the evolution of other species is therefore often neglected. We address this gap by post-processing tracer particles in the SILCC-Zoom molecular cloud simulations. Using a chemical network of 39 species and 301 reactions (including freeze-out of CO and H 2 O) and a novel algorithm to reconstruct a density grid from sparse tracer particle data, we produce time-dependent density distributions for various species. We focus upon the evolution of HCO + , which is a critical formation reactant of CO but is not typically modelled on the fly. We find that ∼ 90 per cent of the HCO + content of the cold molecular gas forms in situ around n HCO + ∼ 10 3 –10 4 cm −3 , over a time-scale of approximately 1 Myr. The remaining ∼ 10 per cent forms at high extinction sites, with minimal turbulent mixing out into the less dense gas. We further show that the dominant HCO + formation pathway is dependent on the visual extinction, with the reaction H 3 + + CO contributing 90 per cent of the total HCO + production above A V, 3D = 3. We produce the very first maps of the HCO + column density, N(HCO + ), and show that it reaches values as high as 10 15 cm −2 . We find that 50 per cent of the HCO + mass is located within AV ∼ 10–30 in a density range of 10 3.5 –10 4.5 cm −3 . Our maps of N(HCO + ) are shown to be in good agreement with recent observations of the W49A star-forming region.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2016

Spitzer Space Telescope Mid-IR Light Curves of Neptune

We have used the Spitzer Space Telescope in 2016 February to obtain high cadence, high signal-to-noise, 17 hr duration light curves of Neptune at 3.6 and 4.5 microns. The light curve duration was chosen to correspond to the rotation period of Neptune. Both light curves are slowly varying with time, with full amplitudes of 1.1 mag at 3.6 microns and 0.6 mag at 4.5 microns. We have also extracted sparsely sampled 18 hr light curves of Neptune at W1 (3.4 microns) and W2 (4.6 microns) from the Wide-field Infrared Survey Explorer (WISE)/NEOWISE archive at six epochs in 2010-2015. These light curves all show similar shapes and amplitudes compared to the Spitzer light curves but with considerable variation from epoch to epoch. These amplitudes are much larger than those observed with Kepler/K2 in the visible (amplitude approximately 0.02 mag) or at 845 nm with the Hubble Space Telescope (HST) in 2015 and at 763 nm in 2016 (amplitude approximately 0.2 mag). We interpret the Spitzer and WISE light curves as arising entirely from reflected solar photons, from higher levels in Neptune's atmosphere than for K2. Methane gas is the dominant opacity source in Neptune's atmosphere, and methane absorption bands are present in the HST 763 and 845 nm, WISE W1, and Spitzer 3.6 micron filters.

Individual (Neptune)↗
NASA NTRS1991

Development of a steady potential solver for use with linearized, unsteady aerodynamic analyses

A full potential steady flow solver (SFLOW) developed explicitly for use with an inviscid unsteady aerodynamic analysis (LINFLO) is described. The steady solver uses the nonconservative form of the nonlinear potential flow equations together with an implicit, least squares, finite difference approximation to solve for the steady flow field. The difference equations were developed on a composite mesh which consists of a C grid embedded in a rectilinear (H grid) cascade mesh. The composite mesh is capable of resolving blade to blade and far field phenomena on the H grid, while accurately resolving local phenomena on the C grid. The resulting system of algebraic equations is arranged in matrix form using a sparse matrix package and solved by Newton's method. Steady and unsteady results are presented for two cascade configurations: a high speed compressor and a turbine with high exit Mach number.

Hoyniak, Daniel↗
DOE OSTI2025

A higher-order finite-element implementation of the nonlinear Fokker–Planck collision operator for charged particle collisions in a low density plasma

Collisions between particles in a low density plasma are described by the Fokker–Planck collision operator. In applications, this nonlinear integro-differential operator is often approximated by linearised or ad-hoc model operators due to computational cost and complexity. In this work, we present an implementation of the nonlinear Fokker–Planck collision operator written in terms of Rosenbluth potentials in the Rosenbluth–MacDonald–Judd (RMJ) form. The Rosenbluth potentials may be obtained either by direct integration or by solving partial differential equations (PDEs) similar to Poisson's equation: we optimise for performance and scalability by using sparse matrices to solve the relevant PDEs. We represent the distribution function using a tensor-product continuous-Galerkin finite-element representation and we derive and describe the implementation of the weak form of the collision operator. We present tests demonstrating a successful implementation using an explicit time integrator and we comment on the speed and accuracy of the operator. Finally, we speculate on the potential for applications in the current and next generation of kinetic plasma models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2005

Discovery of a Transition to Global Spin-Up in EXO 2030+375

EXO 2030+375, a 42 second transient X-ray pulsar with a Be star companion, has been observed to undergo an outburst at nearly every periastron passage for the last 13.5 years. From 1994 through 2002, the global trend in the pulsar spin frequency was spin-down. Using RXTE data from 2003 September, we have observed a transition to global spin-up in EXO 203G+375. Although the spin frequency observations are sparse, the relative spin-up between 2002 June and 2003 September observations along with an overall brightening of the outbursts since mid 2002 observed with the RXTE ASM accompanied by an increase in density of the disk indicated by infrared magnitudes suggest that the pattern observed with BATSE of a roughly constant spin frequency, followed by spin-up, followed by spin-down is repeating. If so this pattern has approximately an 11 year period, similar to the 15 plus or minus 3 year period derived by Wilson et al. (2002) for the precession period of a one-armed oscillation in the Be disk. If this pattern is indeed repeating, we predict a transition from spin-up to spin-down in 2005.

Wilson, Colleen A.↗
NASA NTRS2013

The Face that Launched a Thousand Slips

Helene, (approximately 17.6 kilometers mean radius) is an L4 Trojan co-orbital of Saturn's moon Dione. Its hemisphere features an unusual morphology consisting of broad depressions and a generally smooth surface patterned with streaks and grooves. The streaks appear to be oriented down-gradient, as are the grooves. This pattern suggests intensive mass-wasting as a dominant process on the leading hemisphere. Kilometer-scale impact craters are very sparse on the leading hemisphere other than the degraded kilometer-scale basins defining the overall satellite shape, and many small craters have a diffuse appearance suggesting ongoing mass wasting. Thus mass wasting must dominate surface-modifying processes at present. In fact, the mass wasting appears to have been sufficient in magnitude to narrow the divides between adjacent basins to narrow septa, similar, but in lower relief, to the honeycomb pattern of Hyperion. The prominent groves occur primarily near topographic divides and appear have cut into a broad, slightly lower albedo surface largely conforming to the present topography but elevated a few meters above the smooth surfaces undergoing mass wasting flow. Low ridges and albedo markings on the surface suggest surface flow of materials traveling up to several kilometers. Diffusive mass wasting produces smooth surfaces - such a pattern characterizes most of the low-lying surfaces. The grooves, however, imply that the transport process is advective at those locations where they occur, that is, erosion tends to concentrate along linear pathways separated by divides. In fact, in many places grooves have a fairly regular spacing of 125-160 meters, defining a characteristic erosional scale. Several questions are prompted by the unusual morphology of Helene: 1) What is the nature of the surface materials? 2) Are the transport processes gradual or catastrophic motion from one or a few events? 3) What mechanisms drive mass wasting and groove development? 4) Have the formative processes been active in the recent past? 5) Finally, is the surface accreting or eroding? The smooth character of the leading edge hemisphere of Helene and the dominance of mass wasting suggest that the surface is composed of fine-grained debris, probably dominated by dust-size to small gravel particles. The Lagrangian points of saturnian satellites are locations where planetesimals might have accreted to form co-orbital satellites such as and they may capture ejecta from their master moon. Published models suggest that Helene is a site of net accretion, but we find no extant explanation for the dominance of fine grain sizes for the surface (and probable subsurface) composition of Helene and the other Lagrangian satellites. Observation of the mass wasting tracks on Helene suggests the presence of well-defined streams of debris with low bordering levees that may be depositional features or remnants of the dissected higher surface. Some flows in grazing illumination appear to have a convex cross-section. This mass-flow morphology might be consistent with the occurrence of large-scale flow events, but which might have occurred through rapid emplacement or slow glacier-like creep. On the other hand, small craters appear to have been "softened" by creep-like processes, indicating ongoing mass wasting.

honeycomb pattern of Hyperion↗
DOE OSTI2022

Physics-Informed Sparse Gaussian Process for Probabilistic Stability Analysis of Large-Scale Power System with Dynamic PVs and Loads

This work proposes a physics-informed sparse Gaussian process (SGP) for probabilistic stability assessment of large-scale power systems in the presence of uncertain dynamic PVs and loads. The differential and algebraic equations considering uncertainties from dynamic PVs and loads are reformulated to a nonlinear mapping relationship that allows the application of SGP. Thanks to the nonparametric characteristic of Gaussian process, the proposed framework does not require distributions of uncertain inputs and this distinguishes it from existing approaches. As the original Gaussian process is not scalable to large-scale systems with high dimensional uncertain inputs, this paper develops the SGP with a stochastic variational inference technique. It leads to approximately two orders of complex reduction. A data pre-processing step is also introduced to tackle the coexistence of stable and unstable cases by sample clustering and constructing separate SGPs. The probabilistic transient stability index is analyzed to assess system stability under different uncertain dynamics loads and PVs. Comparisons are performed with the sampling-based, the polynomial chaos expansion-based, and traditional Gaussian process-based methods on the modified IEEE 118-bus and Texas 2000-bus systems under various scenarios, including different levels of uncertainties and the existence of nonlinear correlations among dynamic PVs. The impacts of data quality and quantity issues are also investigated. It is shown that the proposed SGP achieves significantly improved computational efficiency while maintaining high accuracy with a limited number of data.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1991

Implicit solvers for unstructured meshes

Implicit methods for unstructured mesh computations are developed and tested. The approximate system which arises from the Newton-linearization of the nonlinear evolution operator is solved by using the preconditioned generalized minimum residual technique. These different preconditioners are investigated: the incomplete LU factorization (ILU), block diagonal factorization, and the symmetric successive over-relaxation (SSOR). The preconditioners have been optimized to have good vectorization properties. The various methods are compared over a wide range of problems. Ordering of the unknowns, which affects the convergence of these sparse matrix iterative methods, is also investigated. Results are presented for inviscid and turbulent viscous calculations on single and multielement airfoil configurations using globally and adaptively generated meshes.

Venkatakrishnan, V.↗
NASA NTRS2005

Discovery of a Transition to Global Spin-up in EXO 2030+375

EXO 2030+375, a 42 s transient X-ray pulsar with a Be star companion, has been observed to undergo an outburst at nearly every periastron passage for the last 13.5 years. From 1994 through 2002, the global trend in the pulsar spin frequency was spin-down. Using Rossi X-Ray Timing Explorer (RXTE) data from 2003 September, we have observed a transition to global spin-up in EXO 2030+375. Although the spin-frequency observations are sparse, the relative spin-up between 2002 June and 2003 September observations, along with an overall brightening of the outbursts since mid-2002 observed with the RXTE All-Sky Monitor, accompanied by an increase in density of the Be disk, indicated by infrared magnitudes, suggest that the pattern observed with BATSE of a roughly constant spin frequency, followed by spin-up, followed by spin-down is repeating. If so, this pattern has approximately an 11 yr period, similar to the 15 +/- 3 yr period derived by Wilson et al. for the precession period of a one-armed oscillation in the Be disk. If this pattern is indeed repeating, we predict a transition from spin-up to spin-down in 2005.

Wilson, Colleen A.↗
NASA NTRS1995

A count probability cookbok: Spurious effects and the scaling model

We study the errors brought by finite volume effects and dilution effects on the practical determination of the count probability distribution function P(sub N)(n,l), which is the probability of having N objects in a cell of volume l cubed for a set of average number density n. Dilution effects are particularly revelant to the so-called sparse sampling strategy. This work is mainly done in the framework of the Bailan & Schaeffer scaling model, which assumes that the Q-body correlation functions obey the scaling relation Xi(sub Q)(lambda r(sub l),....lambda r(sub Q) = lambda(exp -(Q-1)gamma) Xi(sub Q)(r(sub 1),....r(sub Q)). We use three synthetic samples as references to perform our analysis: a fractal generated by a Rayleigh-Levy random walk with approximately 3 x 10(exp 4) objects, a sample dominated by a spherical power-law cluster with approximately 3 x 10(exp 4) objects and a cold dark matter (CDM) universe involving approximately 3 x 10(exp 5) matter particles.

Colombi, S.↗