Hartree-Fock calculations with Wood-Saxon basis functions
Hartree-Fock method to study doubly even nuclei in 2s-1d shell, generating basis functions by Wood-Saxon well
Braley, R. C.↗
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Finite-range pairing in nuclear density functional theory
Pairing correlations are ubiquitous in low-energy states of atomic nuclei. To incorporate them within nuclear density functional theory, often used for global computations of nuclear properties, pairing functionals that generate nucleonic pair densities and pairing fields are introduced. Many pairing functionals currently used can be traced back to zero-range nucleon-nucleon interactions. Unfortunately, such functionals are plagued by deficiencies that become apparent in large model spaces that contain unbound single-particle (continuum) states. In particular, the underlying computational schemes diverge as the single-particle space increases, and the results depend on how marginally occupied states are incorporated. These problems become more pronounced for pairing functionals that contain gradient-density dependence, such as in the Fayans functional. To remedy this, finite-range pairing functionals are introduced. In this study, this is done by folding the pair density with Gaussians. Here, we show that a folding radius of about 1 fm offers the best compromise between quality and stability, and substantially reduces the pathological behavior in different numerical applications.
Nuclear density functional theory↗
Multidisciplinary Design Optimization and Cruise Mach Number Study of Truss-Braced Wing Aircraft
The Subsonic Ultra Green Aircraft Research (SUGAR) Phase III was led by Dr. Rakesh K. Kapania and Dr. Joseph A. Schetz at the Multidisciplinary Analysis and Design Center for Advanced Vehicles, Department of Aerospace and Ocean Engineering, Virginia Tech, Blacksburg VA. The research was performed from December 2014 to December 2015. Three major areas were investigated: Multidisciplinary Design Optimization (MDO) studies of truss braced wing (TBW) and strut braced wing (SBW) vehicles at cruise Mach numbers of 0.7 and 0.8 for a flight mission similar to current market single aisle configurations. The performance and the characteristics of the optimized vehicles were compared to the SUGAR Phase II TBW vehicle. These results were obtained without applying any of the extended transonic aerodynamic and aeroelastic tools that will be discussed later. It was found that the cruise Mach number has a large effect on the best “truss” configuration. At Mach 0.7, an SBW has a better fuel consumption and better take-off gross weight (TOGW). However, at Mach 0.8, the TBW is superior because the jury strut aids in satisfying the flutter constraint; Two-dimensional, steady, transonic aerodynamic analysis of the Boeing Airfoil J (BACJ) airfoil was performed for a range of thickness ratios, Mach numbers and lift coefficients. Reynolds-averaged Navier-Stokes (RANS) equations were solved to obtain the lift-curve slope, wave drag coefficient, the location of the center of pressure and to predict the separation at the trailing edge, which may lead to buffeting. One of the goals was to develop a database of lift-curve slope and the location of center of pressure, which could be used in a transonic aeroelastic analysis. Another goal was to compare the wave drag coefficients to those predicted by Lock’s fourth-power law and also to compare the transonic effects obtained from RANS simulations to those predicted by the Korn equations. A third goal was to develop a buffet boundary, which can be integrated into the MDO framework to prevent the optimized designs from probable buffeting; A state-space transonic aeroelastic analysis tool was developed, which can incorporate the nonlinear transonic effects in the unsteady aerodynamics but is yet computationally cheap when used within the VT MDO framework. The aeroelastic analysis uses Leishman- Beddoes (LB) indicial functions, which generated a state-space representation of the aeroelastic system. The indicial functions allow the incorporation of data for steady lift-curve slope and location of the center of pressure. Thus, the steady transonic effects are included, and the unsteady aerodynamic responses are a linearization about the steady results. The aeroelastic approach discretizes the wing into numerous strips, which results in a large eigenvalue problem as each strip has eight augmented aerodynamic states as per the LB theory. Thus, to reduce the computation expense, a reduced order model (ROM) was developed. The approach was validated using a few examples.
Kapania, Rakesh K.↗
Metal oxide candidates for thermochemical water splitting obtained with a generative diffusion model
Generative diffusion models (DMs) for inorganic crystalline materials are being actively investigated for their potential to expand the chemical and structural design spaces for known functional materials. Generative candidates are particularly useful for applications where few functional, let alone commercially viable, materials currently exist, such as metal oxides for thermochemical water-splitting, which have strict requirements for defect thermodynamics and host stability. Here, we critically examine generated metal oxides from the M ATTER G EN DM conditioned on select chemical systems for thermochemical water splitting applications. Perhaps most notably, we find that M ATTER G EN predicts a novel, thermodynamically stable, quinary metal oxide, Ba 2 SrInFeO 6 , although this compound represents an ordered and layered substitution within the same A 3 B 2 O 6 structural prototype as its two ternary end members. Detailed density functional theory calculations and spin configuration sampling for this material and its possible decomposition products—beyond what existed in M ATTER G EN training data—are required to quantitatively validate hull energy predictions and conclusions of stability. Furthermore, the material exhibits oxygen defect formation energies appropriate for thermochemical water splitting, warranting targeted investigation in an experimental validation campaign, along with other future M ATTER G EN candidates in this application space.
36 MATERIALS SCIENCE↗
A quantitative comparison of simultaneous BOLD fMRI and NIRS recordings during functional brain activation
Near-infrared spectroscopy (NIRS) has been used to noninvasively monitor adult human brain function in a wide variety of tasks. While rough spatial correspondences with maps generated from functional magnetic resonance imaging (fMRI) have been found in such experiments, the amplitude correspondences between the two recording modalities have not been fully characterized. To do so, we simultaneously acquired NIRS and blood-oxygenation level-dependent (BOLD) fMRI data and compared Delta(1/BOLD) (approximately R(2)(*)) to changes in oxyhemoglobin, deoxyhemoglobin, and total hemoglobin concentrations derived from the NIRS data from subjects performing a simple motor task. We expected the correlation with deoxyhemoglobin to be strongest, due to the causal relation between changes in deoxyhemoglobin concentrations and BOLD signal. Instead we found highly variable correlations, suggesting the need to account for individual subject differences in our NIRS calculations. We argue that the variability resulted from systematic errors associated with each of the signals, including: (1) partial volume errors due to focal concentration changes, (2) wavelength dependence of this partial volume effect, (3) tissue model errors, and (4) possible spatial incongruence between oxy- and deoxyhemoglobin concentration changes. After such effects were accounted for, strong correlations were found between fMRI changes and all optical measures, with oxyhemoglobin providing the strongest correlation. Importantly, this finding held even when including scalp, skull, and inactive brain tissue in the average BOLD signal. This may reflect, at least in part, the superior contrast-to-noise ratio for oxyhemoglobin relative to deoxyhemoglobin (from optical measurements), rather than physiology related to BOLD signal interpretation.
Non-NASA Center↗
From Verified Models to Verifiable Code
Declarative specifications of digital systems often contain parts that can be automatically translated into executable code. Automated code generation may reduce or eliminate the kinds of errors typically introduced through manual code writing. For this approach to be effective, the generated code should be reasonably efficient and, more importantly, verifiable. This paper presents a prototype code generator for the Prototype Verification System (PVS) that translates a subset of PVS functional specifications into an intermediate language and subsequently to multiple target programming languages. Several case studies are presented to illustrate the tool's functionality. The generated code can be analyzed by software verification tools such as verification condition generators, static analyzers, and software model-checkers to increase the confidence that the generated code is correct.
Lensink, Leonard↗
Further steps toward the next generation of covariant energy density functionals
The present study aims at further development of covariant energy density functionals (CEDFs) towards more accurate description of binding energies across the nuclear chart. Infinite basis corrections to binding energies in the fermionic and bosonic sectors of the covariant density functional theory are taken into account in the fitting protocol within the covariant density functional theory. In addition, total electron binding energies are used in the conversion of atomic binding energies into nuclear ones. Their dependence on neutron excess is investigated across the nuclear chart within the atomic approach. Furthermore, these factors were disregarded in the previous generation of covariant energy density functionals, but their omission leads to substantial global calculation errors for physical quantities of interest. For example, these errors for binding energies are of the order of 0.8 MeV or higher for the three major classes of covariant energy density functionals.
Binding energy & masses↗
A method for semi-automatically generating NaI
NaI scintillation spectrometer response function matrices semiautomatic generation, using standard source spectra to obtain normalized Compton continua
Harris, D. W.↗
Ketimine modifications as a route to novel amorphous and derived semicrystalline poly(arylene ether ketone) homo- and copolymers
A series of amine terminal amorphous poly(arylene ether ketone) oligomers of controlled molecular weights (2-15 K) were synthesized. These oligomers have been found to undergo 'self-crosslinking' reactions upon heating above 220 C, via the reaction of the terminal amine groups with the in-chain keto carbonyl functionalities. The resulting networks are ductile, chemically resistant, and nonporous. The networks obtained via generated ketimine functionality were characterized by solid state NMR. They have also been found to be remarkably stable toward hydrolysis. Ketimine functional bishalide monomers have also been synthesized. Such monomers have been utilized to synthesize a wide variety of amorphous poly(arylene ether) ketimine polymers. A high molecular weight hydroquinone functional poly(arylene ether) ketimine has been acid treated to regenerate a poly(arylene ether ketone) backbone in solution. This novel procedure thus allows for the synthesis of important matrix resins under relatively mild conditions.
Mohanty, D. K.↗
NASA Surface-Modeling and Grid-Generation (SM/GG) activities
A NASA Steering Committee was formed to carry out the recommendations from the NASA Workshop on Future Directions in Surface Modeling and Grid Generation. Its function is to communicate and coordinate within NASA the acquisition and distribution of geometry/grid generation software/data, establish geometry data exchange standards, and interface with other government, university, and industry efforts. Two speakers present the committee's activities in viewgraph format.
Choo, Yung K.↗
Fast Generation of Boundary-Conforming O-Type Grids
Algorithm generates grids for arbitrary wing-body and axial turbomachinery geometries. GRID30 based on using analytic function to generate twodimensional grids on number of coaxial axisymmetric surfaces positioned between centerbody and outer radial boundary. Program written in FORTRAN IV.
Dulikravich, D. S.↗
The interaction of a dipolar thunderstorm with its global electrical environment
The role of the thundercloud in the global electric circuit has been considered by many researchers. Thus, Holzer and Saxon (1952) have constructed a simple model of a bipolar thunderstorm. The global models considered provide insight into the atmospheric electric circuit but are restricted, both by various analytical mathematical representations and by computer size, to a grid of about five degrees in latitude and longitude. A need exists, therefore, for the development of a numerical regional model capable of resolving small-scale phenomena so that their coupling into the global-scale circuit can be examined. The construction of a two-dimensional quasi-static numerical model of atmospheric electricity is discussed. The model provides a basis for the calculation of the global electric field and current distribution produced by a single thunderstorm generator. In connection with the calculations, the thunderstorm was defined by a quasi-static current source function which generates a dipole charge configuration.
Tzur, I.↗
Structural constraint integration in a generative model for the discovery of quantum materials
Billions of organic molecules have been computationally generated, yet functional inorganic materials remain scarce due to limited data and structural complexity. Here, in this work, we introduce Structural Constraint Integration in a GENerative model (SCIGEN), a framework that enforces geometric constraints, such as honeycomb and kagome lattices, within diffusion-based generative models to discover stable quantum materials candidates. SCIGEN enables conditional sampling from the original distribution, preserving output validity while guiding structural motifs. This approach generates ten million inorganic compounds with Archimedean and Lieb lattices, over 10% of which pass multistage stability screening. High-throughput density functional theory calculations on 26,000 candidates shows over 95% convergence and 53% structural stability. A graph neural network classifier detects magnetic ordering in 41% of relaxed structures. Furthermore, we synthesize and characterize two predicted materials, TiPd 0.22 Bi 0.88 and Ti 0.5 Pd 1.5 Sb, which display paramagnetic and diamagnetic behaviour, respectively. Our results indicate that SCIGEN provides a scalable path for generating quantum materials guided by lattice geometry.
36 MATERIALS SCIENCE↗
or-topas: Operations Research Toolkit for Pyomo Alternative Solutions
SAND2026-16702O OR-TOPAS: Operations Research Toolkit for Pyomo Alternative Solutions is a tool that enhances optimization applications defined by the Pyomo modeling library. It offers functions to generate optimal or near-optimal solutions, operating independently of Pyomo’s solver interface. Users can configure these functions with specific solver names and options, resulting in a custom solution object that returns a list of solutions. The OR-TOPAS library includes methods tailored to the properties of the model, such as binary integer programs versus linear programs, and specific solver interfaces like Gurobi. It does not provide models for specific applications, but it is applicable to a wide range of Pyomo optimization models. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
Siirola, John [Sandia National Lab. (SNL-CA), Live↗
Probabilistic #D data fusion for multiresolution surface generation
In this paper we present an algorithm for adaptive resolution integration of 3D data collected from multiple distributed sensors. The input to the algorithm is a set of 3D surface points and associated sensor models. Using a probabilistic rule, a surface probability function is generated that represents the probability that a particular volume of space contains the surface. The surface probability function is represented using an octree data structure; regions of space with samples of large conariance are stored at a coarser level than regions of space containing samples with smaller covariance. The algorithm outputs an adaptive resolution surface generated by connecting points that lie on the ridge of surface probability with triangles scaled to match the local discretization of space given by the algorithm, we present results from 3D data generated by scanning lidar and structure from motion.
3D data fusion multiresolution surface generation ↗
A Systematic Approach to Developing Paths Towards Airborne Vehicle Autonomy
Advanced Air Mobility (AAM) demands greater levels of aircraft autonomy than are currently implemented today. To enable this requirement, novel aircraft functionalities and technologies as well as supporting airworthiness and operational regulations are required. A structured method to derive a comprehensive list of aircraft level decision-making functions is defined and applied. The resulting function set is programmed into an ontology, and enables autonomous decision-making through the application of a defined decision-making process. Paths to implementing the functions are generated by applying a structured four step method. By surveying current technologies, airspace, procedures and regulations, the paths generation method defines incremental paths to autonomy that the current regulatory environment can support. Opportunities to implement novel technologies and functions are identified, and regulatory mechanisms supporting their implementation are underscored. The analysis provides the tools to further define aircraft functions and paths to their implementation, while demonstrating that for particular use cases, aircraft autonomy is attainable in the medium-term.
Paul Vajda↗
Aircraft landing control system
Upon aircraft landing approach, flare path command signals of altitude, vertical velocity and vertical acceleration are generated as functions of aircraft position and velocity with respect to the ground. The command signals are compared with corresponding actual values to generate error signals which are used to control the flight path.
Lambregts, Antonius A.↗
Whistler mode turbulence generated by electron beams in earth's bow shock
The Landau and cyclotron growth rates of whistler mode waves in the earth's bow shock are calculated by using electron distribution functions obtained with the fast plasma experiment on ISEE 2. Three electron distribution functions measured within the transition region of the shock are analyzed. These functions spontaneously generate whistler mode waves with plasma rest frame frequencies between about 0.1 and 100 Hz. The wave normal angles of the generated whistlers range from 0 deg to the resonance cone angle. Electromagnetic Landau resonance and/or cyclotron resonance contribute to wave growth over the range of observed velocity distributions. Waves generated by the normal cyclotron resonance have wave vectors directed toward the solar wind, while those generated by the Landau and the anomalous cyclotron resonances have vectors directed toward the magnetosheath. The preditions of the study are in qualitative agreement with observations of whistler mode waves near the earth's bow shock.
Tokar, R. L.↗