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NASA NTRS1994

A full-coordinate model of the polymerase domain of HIV-1 reverse transcriptase and its interaction with a nucleic acid substrate

We present a full-coordinate model of residues 1-319 of the polymerase domain of HIV-I reverse transcriptase. This model was constructed from the x-ray crystallographic structure of Jacobo-Molina et al. (Jacobo-Molina et al., P.N.A.S. USA 90, 6320-6324 (1993)) which is currently available to the degree of C-coordinates. The backbone and side-chain atoms were constructed using the MAXSPROUT suite of programs (L. Holm and C. Sander, J. Mol. Biol. 218, 183-194 (1991)) and refined through molecular modeling. A seven base pair A-form dsDNA was positioned in the nucleic acid binding cleft to represent the template-primer complex. The orientation of the template-primer complex in the nucleic acid binding cleft was guided by the positions of phosphorus atoms in the crystal structure.

Non-NASA Center↗

NASA NTRS1977

Lunar resources and their utilization

Lunar surface materials offer a source of raw materials for space processing to produce structural metals, oxygen, silicon, glass, and ceramic products. Significant difference exist, however, between lunar surface materials in the highlands and those in the maria. In the highlands the soil depth is at least an order of magnitude greater, the Al:Fe ratio is ten times greater, the content of plagioclase as a source of clear glass is three times as great, and the content of Ti is at least an order of magnitude lower. Evaluation of the extractive metallurgy and chemical operations associated with carbothermic and silicothermic refinement of lunar regolith suggests that Fe, Al, Si, Mg and probably Ti, Cr and Mn can be recovered, while oxygen is produced as a by-product. A conservative plant design yields its own weight in oxygen, silicon, and structural metals in less than six days. Power requirements for a throughput of 300,000 tons per year is less than 500 megawatts. The processing is done more economically in space than on the lunar surface.

Phinney, W. C.↗

DOE OSTI2025

Towards exact finite temperature electronic structure in solids and molecules (Final Technical Report)

This report describes the University of Iowa portion of a project that is now continuing at Michigan State University. We are developing novel methods, algorithms, and software to enable simulations of molecules and materials at high temperature. This is a key challenge in chemistry and materials science. By refining an approach called Density Matrix Quantum Monte Carlo (DMQMC), we developed faster and more accurate ways to conduct these simulations. These advances will help us understand how temperature affects the behavior of electrons, chemical bonds, and phase transitions in solids and molecules. These breakthroughs are especially important for applications where light and heat drive chemical reactions, superconductivity, and materials used in energy and sensing. In addition, this project involved the development of the open-source HANDE-QMC software package, supporting the broader community in benchmarking and developing finite-temperature electronic structure methods.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Crystal structure and synchrotron X-ray powder reference pattern for the porous pillared cyanonickelate, Ni(3-amino-4,4′-bipyridine)[Ni(CN) 4 ]

The structure of Ni(3-amino-4,4′-bipyridine)[Ni(CN) 4 ] (or known as Ni-BpyNH 2 ) in powder form was determined using synchrotron X-ray diffraction and refined using the Rietveld refinement technique (R = 8.8%). The orthorhombic (Cmca) cell parameters were determined to be a = 14.7218(3) Å, b = 22.6615(3) Å, c = 12.3833(3) Å, V = 4131.29(9) Å 3 , and Z = 8. Ni-BpyNH 2 forms a 3-D network, with a 2-D Ni(CN) 4 net connecting to each other via the BpyNH 2 ligands. Further, there are two independent Ni sites on the net. The 2-D nets are connected to each other via the bonding of the pyridine “N” atom to Ni2. The Ni2 site is of six-fold coordination to N with relatively long Ni2–N distances (average of 2.118 Å) as compared to the four-fold coordinated Ni1–C distances (average of 1.850 Å). The Ni(CN) 4 net is arranged in a wave-like fashion. The functional group, –NH 2 , is disordered and was found to be in the m-position relative to the N atom of the pyridine ring. Instead of having a unique position, N has ¼ site occupancy in each of the four m-positions. The powder reference diffraction pattern for Ni-BpyNH 2 was prepared and submitted to the Powder Diffraction File (PDF) at the International Centre of Diffraction Data (ICDD).

36 MATERIALS SCIENCE↗

NASA NTRS2007

Lunar Lander Structural Design Studies at NASA Langley

The National Aeronautics and Space Administration is currently developing mission architectures, vehicle concepts and flight hardware to support the planned human return to the Moon. During Phase II of the 2006 Lunar Lander Preparatory Study, a team from the Langley Research Center was tasked with developing and refining two proposed Lander concepts. The Descent-Assisted, Split Habitat Lander concept uses a disposable braking stage to perform the lunar orbit insertion maneuver and most of the descent from lunar orbit to the surface. The second concept, the Cargo Star Horizontal Lander, carries ascent loads along its longitudinal axis, and is then rotated in flight so that its main engines (mounted perpendicular to the vehicle longitudinal axis) are correctly oriented for lunar orbit insertion and a horizontal landing. Both Landers have separate crew transport volumes and habitats for surface operations, and allow placement of large cargo elements very close to the lunar surface. As part of this study, lightweight, efficient structural configurations for these spacecraft were proposed and evaluated. Vehicle structural configurations were first developed, and preliminary structural sizing was then performed using finite element-based methods. Results of selected structural design and trade studies performed during this activity are presented and discussed.

Wu, K. Chauncey↗

DOE OSTI2026

Seamlessly joining length scales: From atomistic thermal graphs to anisotropic continuum conductivity

Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified and homogenized conductivities. Here, we bridge atomistic and continuum descriptions by building finite element (FE) models directly from the site-projected thermal conductivity (SPTC), an atomic-level decomposition of the Green–Kubo thermal conductivity. We introduce a toolkit, the “Simulator Collection for Atomic-to-Continuum Scales (SCACS)”, which uses a graph neural network to predict SPTC on large atomic structures, coarse-grains these fields into anisotropic conductivity tensors, and embeds them into the heat-flow FE equation with a customized, anisotropy-aware adaptive mesh refinement scheme. Applied to silicon nanostructures, the resulting FE models act as representative volume elements, reproduce bulk conductivities, and capture interfacial and defect-driven anisotropy while maintaining thermodynamic consistency. Additionally, SCACS predicts experimental conductance trends and fields. This work demonstrates a general route for transferring atomistic transport information into device-scale thermal simulations with physics-based approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1991

Numerical algorithm comparison for the accurate and efficient computation of high-incidence vortical flow

Computations from two Navier-Stokes codes, NSS and F3D, are presented for a tangent-ogive-cylinder body at high angle of attack. Features of this steady flow include a pair of primary vortices on the leeward side of the body as well as secondary vortices. The topological and physical plausibility of this vortical structure is discussed. The accuracy of these codes are assessed by comparison of the numerical solutions with experimental data. The effects of turbulence model, numerical dissipation, and grid refinement are presented. The overall efficiency of these codes are also assessed by examining their convergence rates, computational time per time step, and maximum allowable time step for time-accurate computations. Overall, the numerical results from both codes compared equally well with experimental data, however, the NSS code was found to be significantly more efficient than the F3D code.

Chaderjian, Neal M.↗

NASA NTRS1994

Buckling and vibration analysis of laminated panels using VICONOPT

The analysis aspects of the 23,000-line FORTRAN program VIPASA with constraints and optimization (VICONOPT) are described. Overall stiffness matrices assembled from the earlier exact vibration and instability of plate assemblies including shear and anisotropy (VIPASA) flat plate stiffnesses are optionally coupled by Langrangian multipliers to find critical buckling loads, or natural frequencies of undamped vibration, of prismatic assemblies of anisotropic flat plates with arbitrarily located point supports or simple transverse supporting frames. The longitudunal continuity of typical wing and fuselage panels is closely approximated because the solutions are for the infinitely long structure obtained by repeating a bay and its supports longitudinally. Any longitudinally invariant in-plane plate stresses are permitted, and very rapid solutions are guaranteed by numerous refinements, including multilevel substructuring and a method for repetitive cross sections that is exact for regular polygons used to represent cylinders. Modal displacements and stresses in or between plies of laminated plates are calculated and plotted, with values being recovered at all nodes of substructures. Comparison with usual approximate finite-element methods confirms that, for comparably converged solutions, VICONOPT is typically between 100 and 10(exp 4) times faster.

Kennedy, David↗

NASA NTRS1995

Two-dimensional mesh embedding for Galerkin B-spline methods

A number of advantages result from using B-splines as basis functions in a Galerkin method for solving partial differential equations. Among them are arbitrary order of accuracy and high resolution similar to that of compact schemes but without the aliasing error. This work develops another property, namely, the ability to treat semi-structured embedded or zonal meshes for two-dimensional geometries. This can drastically reduce the number of grid points in many applications. Both integer and non-integer refinement ratios are allowed. The report begins by developing an algorithm for choosing basis functions that yield the desired mesh resolution. These functions are suitable products of one-dimensional B-splines. Finally, test cases for linear scalar equations such as the Poisson and advection equation are presented. The scheme is conservative and has uniformly high order of accuracy throughout the domain.

Shariff, Karim↗

NASA NTRS1995

An Adaptive Semi-Implicit Scheme for Simulations of Unsteady Viscous Compressible Flows

A numerical scheme for simulation of unsteady, viscous, compressible flows is considered. The scheme employs an explicit discretization of the inviscid terms of the Navier-Stokes equations and an implicit discretization of the viscous terms. The discretization is second order accurate in both space and time. Under appropriate assumptions, the implicit system of equations can be decoupled into two linear systems of reduced rank. These are solved efficiently using a Gauss-Seidel method with multigrid convergence acceleration. When coupled with a solution-adaptive mesh refinement technique, the hybrid explicit-implicit scheme provides an effective methodology for accurate simulations of unsteady viscous flows. The methodology is demonstrated for both body-fitted structured grids and for rectangular (Cartesian) grids.

Steinthorsson, Erlendur↗

NASA NTRS1997

A study of the evolutionary stages of IRAS sources and outflows in the Mon OB1 dark cloud

An ongoing project aiming to relate the evolutionary stages of the Infrared Astronomy Satellite (IRAS) sources in the Mon OB1 dark cloud to the morphology and energetics of outflows associated with some of these sources, is reported on. Previous evolutionary classifications of IRAS sources are refined and potential class O objects are identified. The fully-sampled CO maps of the outflows in this cloud are presented. These observations yield information on outflow structure, kinematics and excitation conditions. Low-intensity, high velocity gas is observed in the youngest outflows. This emission is characterized by relatively flat line wings at the highest velocities in spectral line profiles obtained at the peaks of the outflow emission.

Wolf-Chase, G.↗

NASA NTRS1999

High Order Approximations for Compressible Fluid Dynamics on Unstructured and Cartesian Meshes

The development of high-order accurate numerical discretization techniques for irregular domains and meshes is often cited as one of the remaining challenges facing the field of computational fluid dynamics. In structural mechanics, the advantages of high-order finite element approximation are widely recognized. This is especially true when high-order element approximation is combined with element refinement (h-p refinement). In computational fluid dynamics, high-order discretization methods are infrequently used in the computation of compressible fluid flow. The hyperbolic nature of the governing equations and the presence of solution discontinuities makes high-order accuracy difficult to achieve. Consequently, second-order accurate methods are still predominately used in industrial applications even though evidence suggests that high-order methods may offer a way to significantly improve the resolution and accuracy for these calculations. To address this important topic, a special course was jointly organized by the Applied Vehicle Technology Panel of NATO's Research and Technology Organization (RTO), the von Karman Institute for Fluid Dynamics, and the Numerical Aerospace Simulation Division at the NASA Ames Research Center. The NATO RTO sponsored course entitled "Higher Order Discretization Methods in Computational Fluid Dynamics" was held September 14-18, 1998 at the von Karman Institute for Fluid Dynamics in Belgium and September 21-25, 1998 at the NASA Ames Research Center in the United States. During this special course, lecturers from Europe and the United States gave a series of comprehensive lectures on advanced topics related to the high-order numerical discretization of partial differential equations with primary emphasis given to computational fluid dynamics (CFD). Additional consideration was given to topics in computational physics such as the high-order discretization of the Hamilton-Jacobi, Helmholtz, and elasticity equations. This volume consists of five articles prepared by the special course lecturers. These articles should be of particular relevance to those readers with an interest in numerical discretization techniques which generalize to very high-order accuracy. The articles of Professors Abgrall and Shu consider the mathematical formulation of high-order accurate finite volume schemes utilizing essentially non-oscillatory (ENO) and weighted essentially non-oscillatory (WENO) reconstruction together with upwind flux evaluation. These formulations are particularly effective in computing numerical solutions of conservation laws containing solution discontinuities. Careful attention is given by the authors to implementational issues and techniques for improving the overall efficiency of these methods. The article of Professor Cockburn discusses the discontinuous Galerkin finite element method. This method naturally extends to high-order accuracy and has an interpretation as a finite volume method. Cockburn addresses two important issues associated with the discontinuous Galerkin method: controlling spurious extrema near solution discontinuities via "limiting" and the extension to second order advective-diffusive equations (joint work with Shu). The articles of Dr. Henderson and Professor Schwab consider the mathematical formulation and implementation of the h-p finite element methods using hierarchical basis functions and adaptive mesh refinement. These methods are particularly useful in computing high-order accurate solutions containing perturbative layers and corner singularities. Additional flexibility is obtained using a mortar FEM technique whereby nonconforming elements are interfaced together. Numerous examples are given by Henderson applying the h-p FEM method to the simulation of turbulence and turbulence transition.

Barth, Timothy↗

NASA NTRS1998

Grid Work

Pointwise Inc.'s, Gridgen Software is a system for the generation of 3D (three dimensional) multiple block, structured grids. Gridgen is a visually-oriented, graphics-based interactive code used to decompose a 3D domain into blocks, distribute grid points on curves, initialize and refine grid points on surfaces and initialize volume grid points. Gridgen is available to U.S. citizens and American-owned companies by license.

Source record↗

NASA NTRS2010

Application of the FUN3D Unstructured-Grid Navier-Stokes Solver to the 4th AIAA Drag Prediction Workshop Cases

FUN3D Navier-Stokes solutions were computed for the 4th AIAA Drag Prediction Workshop grid convergence study, downwash study, and Reynolds number study on a set of node-based mixed-element grids. All of the baseline tetrahedral grids were generated with the VGRID (developmental) advancing-layer and advancing-front grid generation software package following the gridding guidelines developed for the workshop. With maximum grid sizes exceeding 100 million nodes, the grid convergence study was particularly challenging for the node-based unstructured grid generators and flow solvers. At the time of the workshop, the super-fine grid with 105 million nodes and 600 million elements was the largest grid known to have been generated using VGRID. FUN3D Version 11.0 has a completely new pre- and post-processing paradigm that has been incorporated directly into the solver and functions entirely in a parallel, distributed memory environment. This feature allowed for practical pre-processing and solution times on the largest unstructured-grid size requested for the workshop. For the constant-lift grid convergence case, the convergence of total drag is approximately second-order on the finest three grids. The variation in total drag between the finest two grids is only 2 counts. At the finest grid levels, only small variations in wing and tail pressure distributions are seen with grid refinement. Similarly, a small wing side-of-body separation also shows little variation at the finest grid levels. Overall, the FUN3D results compare well with the structured-grid code CFL3D. The FUN3D downwash study and Reynolds number study results compare well with the range of results shown in the workshop presentations.

Lee-Rausch, Elizabeth M.↗

NASA NTRS2014

Geologic Mapping of Vesta

We report on a preliminary global geologic map of Vesta, based on data from the Dawn spacecraft's High- Altitude Mapping Orbit (HAMO) and informed by Low-Altitude Mapping Orbit (LAMO) data. This map is part of an iterative mapping effort; the geologic map has been refined with each improvement in resolution. Vesta has a heavily-cratered surface, with large craters evident in numerous locations. The south pole is dominated by an impact structure identified before Dawn's arrival. Two large impact structures have been resolved: the younger, larger Rheasilvia structure, and the older, more degraded Veneneia structure. The surface is also characterized by a system of deep, globe-girdling equatorial troughs and ridges, as well as an older system of troughs and ridges to the north. Troughs and ridges are also evident cutting across, and spiraling arcuately from, the Rheasilvia central mound. However, no volcanic features have been unequivocally identified. Vesta can be divided very broadly into three terrains: heavily-cratered terrain; ridge-and-trough terrain (equatorial and northern); and terrain associated with the Rheasilvia crater. Localized features include bright and dark material and ejecta (some defined specifically by color); lobate deposits; and mass-wasting materials. No obvious volcanic features are evident. Stratigraphy of Vesta's geologic units suggests a history in which formation of a primary crust was followed by the formation of impact craters, including Veneneia and the associated Saturnalia Fossae unit. Formation of Rheasilvia followed, along with associated structural deformation that shaped the Divalia Fossae ridge-and-trough unit at the equator. Subsequent impacts and mass wasting events subdued impact craters, rims and portions of ridge-and-trough sets, and formed slumps and landslides, especially within crater floors and along crater rims and scarps. Subsequent to the formation of Rheasilvia, discontinuous low-albedo deposits formed or were emplaced; these lie stratigraphically above the equatorial ridges that likely were formed by Rheasilvia. The last features to be formed were craters with bright rays and other surface mantling deposits. Executed progressively throughout data acquisition, the iterative mapping process provided the team with geologic proto-units in a timely manner. However, interpretation of the resulting map was hampered by the necessity to provide the team with a standard nomenclature and symbology early in the process. With regard to mapping and interpreting units, the mapping process was hindered by the lack of calibrated mineralogic information. Topography and shadow played an important role in discriminating features and terrains, especially in the early stages of data acquisition.

Vesta↗

DOE OSTI2026

Dissecting Disorder: Defect-Driven Structural Complexity in Layered Li3InCl6 Solid Electrolyte

Halide solid electrolytes have emerged as promising candidates for solid-state batteries owing to their high oxidative stability and ionic conductivity. Among them, Li3InCl6 (LIC) has attracted significant attention. However, diffraction patterns of LIC synthesized via different methods exhibit distinct differences particularly at low-angle reflectionsindicative of underlying structural disorder. These variations are attributed to deviations from ideal crystallographic order, especially stacking faults, whose impact on structure and ion transport remains poorly understood. Here, we identify and quantify stacking faults in LIC samples prepared under different synthetic conditions. Using X-ray diffraction and time-of-flight neutron diffraction, we construct and refine stacking fault models that accurately reproduce the experimental diffraction features. LIC samples with higher degrees of stacking faults exhibit only negligible differences in ionic conductivities and activation energies. This indicates that stacking faults have a limited impact on altering the Li+ diffusion pathway along the c-axis, likely due to the high concentration of vacancies in the In layers, while Li+ diffusion remains nearly unchanged in the ab-plane. Our results account for the observed differences in diffraction patterns across samples and provide a quantitative assessment of faulting probabilities and stacking sequences. The insights gained from this study are expected to be broadly applicable to other layered halide solid electrolytes and contribute to a deeper understanding of the role of structural disorder in ion transport.

Liu, Jue [ORNL] (ORCID:000000024453910X)↗

DOE OSTI2025

Refining localtype primordial non-Gaussianity: Sharpened bϕ constraints through bias expansion

Local-type primordial non-Gaussianity (PNG), predicted by many nonminimal models of inflation, creates a scale-dependent contribution to the power spectrum of large-scale structure tracers. Its amplitude is characterized by the product bϕfNLloc, where bϕ is an astrophysical parameter dependent on the properties of the tracer. However, bϕ exhibits significant secondary dependence on halo concentration and other astrophysical properties, which may bias and weaken the constraints on fNLloc. In this work, we demonstrate that incorporating knowledge of the relation between Lagrangian bias parameters and bϕ can significantly enhance PNG constraints. We employ the hybrid effective field theory approach at the field level and a linear regression model to seek a connection between the bias parameters and bϕ for halo and galaxy samples, constructed using the abacussummit simulation suite and mimicking the luminous red galaxies and quasistellar objects of the Dark Energy Spectroscopic Instrument survey. For the fixed-mass halo samples, our full bias model reduces the uncertainty by more than 70%, with most of that improvement coming from b∇, which we find to be an excellent proxy for concentration. For the galaxy samples, our model reduces the uncertainty on bϕ by 80% for all tracers. By adopting Lagrangian-bias informed priors on the parameter bϕ, future analyses can thus constrain fNLloc with less bias and smaller errors.

Hadzhiyska, Boryana↗

NASA NTRS2012

Enhanced-Adhesion Multi-Walled Carbon Nanotubes on Titanium Substrates for Stray Light Control

Carbon nanotubes previously grown on silicon have extremely low reflectance, making them a good candidate for stray light suppression. Silicon, however, is not a good structural material for stray light components such as tubes, stops, and baffles. Titanium is a good structural material and can tolerate the 700 C nanotube growth process. The ability to grow carbon nanotubes on a titanium substrate that are ten times blacker than the current NASA state-of-the-art paints in the visible to near infrared spectra has been achieved. This innovation will allow significant improvement of stray light performance in scientific instruments or any other optical system. This innovation is a refinement of the utilization of multiwalled carbon nano tubes for stray light suppression in spaceflight instruments. The innovation is a process to make the surface darker and improve the adhesion to the substrate, improving robustness for spaceflight use. Bright objects such as clouds or ice scatter light off of instrument structures and components and make it difficult to see dim objects in Earth observations. A darker material to suppress this stray light has multiple benefits to these observations, including enabling scientific observations not currently possible, increasing observational efficiencies in high-contrast scenes, and simplifying instruments and lowering their cost by utilizing fewer stray light components and achieving equivalent performance. The prior art was to use commercially available black paint, which resulted in approximately 4% of the light being reflected (hemispherical reflectance or total integrated scatter, or TIS). Use of multiwalled carbon nanotubes on titanium components such as baffles, entrance aperture, tubes, and stops, can decrease this scattered light by a factor of ten per bounce over the 200-nm to 2,500-nm wavelength range. This can improve system stray light performance by orders of magnitude. The purpose of the innovation is to provide an enhanced stray light control capability by making a blacker surface treatment for typical stray light control components. Since baffles, stops, and tubes used in scientific observations often undergo loads such as vibration, it was critical to develop this surface treatment on structural materials. The innovation is to optimize the carbon nanotube growth for titanium, which is a strong, lightweight structural material suitable for spaceflight use. The titanium substrate carbon nanotubes are more robust than those grown on silicon and allow for easier utilization. They are darker than current surface treatments over larger angles and larger wavelength range. The primary advantage of titanium substrate is that it is a good structural material, and not as brittle as silicon.

Hagopian, John↗