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At least 145 records · Page 8

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NASA NTRS2022

Impact of 3D Structure on Magnetic Reconnection

Results from 2.5D and 3D studies of the onset and development of the tearing instability are presented, using high fidelity resistive MHD simulations. A limited parameter study of the strength of the reconnecting field (or shear angle) was performed. An initially simple 1D equilibrium was used, consisting of a modified force-free current sheet, with periodic boundary conditions in all directions. In all cases, the linear and nonlinear evolution led to a primary current sheet between two large flux ropes. The global reconnection rate during this later stage was analyzed in all simulations. It was found that in 2.5D the primary current sheet fragmented owing to plasmoids, and as expected, the global reconnection rate, calculated using multiple methods, increases with the strength of the reconnecting field owing to a stronger Alfvén speed. In 3D, the presence of interacting oblique modes of the tearing instability complicates the simple 2.5D picture, entangling the magnetic field of the inflow and introducing a negative effect on the reconnection rate. The two competing effects of stronger Alfvén speed and entangling, which both increase with the strength of the reconnecting field, resulted in a decrease in the reconnection rate with increasing reconnecting field. For all simulations, the 3D rates were less than in 2.5D but suggest that as one goes to weak reconnecting field (or strong guide field) the system becomes more 2.5D-like and the 2.5D and 3D rates converge. These results have relevance to situations like nanoflare heating and flare current sheets in the corona.

Lars K S Daldorff↗

DOE OSTI2024

Anderson impurity mechanism for a multi-level model in δ-Pu

Abstract Electronic correlations and spin–orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In δ -Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which has made the use of mixed-level models successful in describing its mechanical properties. The mechanism for the emergence of a mixed-level model has not yet been understood. We use a series of density functional theory approximations to understand the interactions that create a mixed-level description of δ -Pu which leads to accurate physical properties. With the intersite interactions present in the hybrid functional, we show that a single 5f electron engages in orbital-selective bonding that can be understood with an Anderson impurity picture. The Anderson model gives us a mechanism to understand how the bonding in δ -Pu evolves as a function of the interactions in the material such that we obtain both the accuracy and physics of the multi-level models from ab initio theory.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS1991

The Flowfield Around a STOVL Aircraft Model in Ground Effect

An experimental investigation was conducted to determine the causes of hot gas ingestion of engine inlets in STOVL and V/STOVL aircraft in ground effect. Marker nephelometry was used to establish the interactions between the jets, forward velocity, and ground for a typical aircraft model configuration. The aircraft test model consisted of a two inlet configuration with four low subsonic velocity jets impacting vertically on a flat plate. The vertical distance between the plate and model under-surface was adjustable, and a wind tunnel provided forward air velocities from 0 to 0.1 times the jet velocity to simulate landing into a wind. Single frame pictures of the smoke concentration distribution in the flowfield revealed several vortical features in the interaction region, which were affected variously by the distance between the ground plane and model, the forward wind velocity, and the inlet suction. Some of these vortical features, such as the ground vortex, have been seen before in experiments using single jets. Other vortical features in the flowfield, such as the forward vortex pair, have not been seen before. Frame-averaged experimental smoke concentration profiles compared favorably with numerical time-averaged predictions of temperature distribution carried out at the University of Illinois. However, such predictions did not seem to reveal some aspects of the vortical flow features which should affect instantaneous distortion into the engine inlet.

Maclean, Roderick J.↗

DOE OSTI2026

Molecular Modeling of Surfactant Interaction on Phospholipid Bilayers Mimicking Corneal Epithelium

Surfactants found in consumer products can compromise eye corneal membrane integrity upon accidental exposure. Traditional in vitro and in vivo approaches to evaluate membrane–surfactant interaction pose experimental limitations such as species variability, reproducibility, and most often do not provide the overall picture. These limitations motivate the use of in silico models to study phenomena like cellular disruption assays caused by surfactants at the molecular scale. In this work, coarse-grained molecular dynamics simulations have been employed to investigate how nonionic alcohol ethoxylate (AE) and anionic surfactant alcohol ethoxy sulfate (AES) interact with lipid bilayer liposomes that mimic corneal epithelial cell membranes. The spherical liposome is composed of 1,2-dihexadecanoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-di(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (DOPE), 1,2-di(9Z-octadecenoyl)-sn-glycero-3-phospho-l-serine (DOPS), and cholesterol, resembling the composition of the corneal epithelial cells’ membrane bilayer. The simulation consisted of varying degrees of representative surfactant compositions and two initial types of surfactant configurations within or outside the liposome. Our results reveal that both surfactants induce outer leaflet bulging, agreeing with membrane solubilization models. The more highly ethoxylated surfactant, AE, caused more consistent inner leaflet disruption than AES, resulting in significantly more water permeation and membrane thinning. In addition, both surfactants increase the lateral diffusion of lipids within the membrane layers, with higher ethoxylated AE showing a stronger effect than AES. This study demonstrates how surfactant structure and localization influence bilayer membrane integrity, offering mechanistic insights into the irritation potential, thus guiding the rational design of effective surfactant-based formulations.

Lipids↗

DOE OSTI2022

Geometrical picture of the electron–electron correlation at the large- D limit

In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schrödinger equation. Such an error in the different calculations is not directly observable as there is no simple quantum mechanical operator, apart from correlation functions, that correspond to such quantity. Here, we use the dimensional scaling approach, in which the electrons are localized at the large-dimensional scaled space, to describe a geometric picture of the electronic correlation. Both, the mean field, and the exact solutions at the large-D limit have distinct geometries. Thus, the difference might be used to describe the correlation effect. Moreover, correlations can be also described and quantified by the entanglement between the electrons, which is a strong correlation without a classical analog. Entanglement is directly observable and it is one of the most striking properties of quantum mechanics and bounded by the area law for local gapped Hamiltonians of interacting many-body systems. This study opens up the possibility of presenting a geometrical picture of the electron–electron correlations and might give a bound on the correlation energy. Furthermore, the results at the large-D limit and at D = 3 indicate the feasibility of using the geometrical picture to get a bound on the electron–electron correlations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Experimental study of the S 38 excited level scheme

Information on the 38 S level scheme was expanded through experimental work utilizing a fusion-evaporation reaction and in-beam γ-ray spectroscopy. Prompt γ-ray transitions were detected by the Gamma-Ray Energy Tracking Array (GRETINA) and recoiling 38 S residues were selected by the Fragment Mass Analyzer (FMA). Tools based on machine-learning techniques were developed and deployed for the first time in order to enhance the unique selection of 38S residues and identify any associated γ-ray transitions. The new level information, including the extension of the even-spin yrast sequence through J π =8( + ), was interpreted in terms of a basic single-particle picture as well shell-model calculations which incorporated the empirically derived FSU interaction. A comparison between the properties of the yrast states in the even-Z, N = 22 isotones from Z = 14 to 20, and for 36 Si– 38 S in particular, was also presented with an emphasis on the role and influence of the neutron 1 p 3/2 orbital on the structure in the region.

20 ≤ A ≤ 38↗

NASA NTRS1976

Remote sensing analysis of Lake Livingston aquatic plants

Results obtained during 1975 to monitor the growth of aquatic plants in the Lake Livingston area, using remote sensing photographic imagery, were described. Sequential total coverage was provided of the Jungle and White Rock Creek, plus coverage of smaller areas of localized infestation downlake, including Brushy Creek, KOA Kampground Marina, Penwaugh Slough, Memorial Point Marina, the Beacon Bay marinas and Pine Island. The imagery was generally good, photographic exposure being increased as the season progressed in order to obtain better pictures of the submerged vegetation. Some very significant differences in growth patterns, species interaction, and species dominance were observed when compared to 1974. Observation of the following plants was discussed: water hyacinth, hydrilla, coontail, potamageton. In general, the level of infestation was lower in 1975 than in 1974, due to the combined effect of more systematic application of herbicides and harsher intervening winter weather conditions.

Benton, A. R., Jr.↗

NASA NTRS1989

Space Station Freedom integrated fault model

A demonstration of an integrated fault propagation model for Space Station Freedom is described. The demonstration uses a HyperCard graphical interface to show how failures can propagate from one component to another, both within a system and between systems. It also shows how hardware failures can impact certain defined functions like reboost, atmosphere maintenance or collision avoidance. The demonstration enables the user to view block diagrams for the various space station systems using an overview screen, and interactively choose a component and see what single or dual failure combinations can cause it to fail. It also allows the user to directly view the fault model, which is a collection of drawing and text listings accessible from a guide screen. Fault modeling provides a useful technique for analyzing individual systems and also interactions between systems in the presence of multiple failures so that a complete picture of failure tolerance and component criticality can be achieved.

Becker, Fred J.↗

NASA NTRS1994

A software architecture for automating operations processes

The Operations Engineering Lab (OEL) at JPL has developed a software architecture based on an integrated toolkit approach for simplifying and automating mission operations tasks. The toolkit approach is based on building adaptable, reusable graphical tools that are integrated through a combination of libraries, scripts, and system-level user interface shells. The graphical interface shells are designed to integrate and visually guide a user through the complex steps in an operations process. They provide a user with an integrated system-level picture of an overall process, defining the required inputs and possible output through interactive on-screen graphics. The OEL has developed the software for building these process-oriented graphical user interface (GUI) shells. The OEL Shell development system (OEL Shell) is an extension of JPL's Widget Creation Library (WCL). The OEL Shell system can be used to easily build user interfaces for running complex processes, applications with extensive command-line interfaces, and tool-integration tasks. The interface shells display a logical process flow using arrows and box graphics. They also allow a user to select which output products are desired and which input sources are needed, eliminating the need to know which program and its associated command-line parameters must be executed in each case. The shells have also proved valuable for use as operations training tools because of the OEL Shell hypertext help environment. The OEL toolkit approach is guided by several principles, including the use of ASCII text file interfaces with a multimission format, Perl scripts for mission-specific adaptation code, and programs that include a simple command-line interface for batch mode processing. Projects can adapt the interface shells by simple changes to the resources configuration file. This approach has allowed the development of sophisticated, automated software systems that are easy, cheap, and fast to build. This paper will discuss our toolkit approach and the OEL Shell interface builder in the context of a real operations process example. The paper will discuss the design and implementation of a Ulysses toolkit for generating the mission sequence of events. The Sequence of Events Generation (SEG) system provides an adaptable multimission toolkit for producing a time-ordered listing and timeline display of spacecraft commands, state changes, and required ground activities.

Miller, Kevin J.↗

NASA NTRS1994

A Software Architecture for Automating Operations Processes

mission↗

NASA NTRS1985

The meteorological interactive data display system

During FY-85 the data gathering process was completed. This gave researchers a reasonably complete picture of the Shuttle's operational weather support units and requirements. They expanded on the site visits of FY-84 with telephone follow-up. They finalized recommendations and wrote the final report. The final report was accepted by NASA and has been published as NASA Contractor Report CR-171418.

Suomi, V. E.↗

NASA NTRS2009

The GuideView System for Interactive, Structured, Multi-modal Delivery of Clinical Guidelines

GuideView is a computerized clinical guideline system which delivers clinical guidelines in an easy-to-understand and easy-to-use package. It may potentially enhance the quality of medical care or allow non-medical personnel to provide acceptable levels of care in situations where physicians or nurses may not be available. Such a system can be very valuable during space flight missions when a physician is not readily available, or perhaps the designated medical personnel is unable to provide care. Complex clinical guidelines are broken into simple steps. At each step clinical information is presented in multiple modes, including voice,audio, text, pictures, and video. Users can respond via mouse clicks or via voice navigation. GuideView can also interact with medical sensors using wireless or wired connections. The system's interface is illustrated and the results of a usability study are presented.

Iyengar, Sriram↗

NASA NTRS1993

Shell stability analysis in a computer aided engineering (CAE) environment

The development of 'DISDECO', the Delft Interactive Shell DEsign COde is described. The purpose of this project is to make the accumulated theoretical, numerical and practical knowledge of the last 25 years or so readily accessible to users interested in the analysis of buckling sensitive structures. With this open ended, hierarchical, interactive computer code the user can access from his workstation successively programs of increasing complexity. The computational modules currently operational in DISDECO provide the prospective user with facilities to calculate the critical buckling loads of stiffened anisotropic shells under combined loading, to investigate the effects the various types of boundary conditions will have on the critical load, and to get a complete picture of the degrading effects the different shapes of possible initial imperfections might cause, all in one interactive session. Once a design is finalized, its collapse load can be verified by running a large refined model remotely from behind the workstation with one of the current generation 2-dimensional codes, with advanced capabilities to handle both geometric and material nonlinearities.

Arbocz, J.↗

NASA NTRS1987

Computer animation of modal and transient vibrations

An interactive computer graphics processor is described that is capable of generating input to animate modal and transient vibrations of finite element models on an interactive graphics system. The results from NASTRAN can be postprocessed such that a three dimensional wire-frame picture, in perspective, of the finite element mesh is drawn on the graphics display. Modal vibrations of any mode shape or transient motions over any range of steps can be animated. The finite element mesh can be color-coded by any component of displacement. Viewing parameters and the rate of vibration of the finite element model can be interactively updated while the structure is vibrating.

Lipman, Robert R.↗

DOE OSTI2022

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

Iron–sulfur clusters comprise an important functional motif in the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously complex electronic structure that is characterized by a high density of states that is sensitive to geometric changes. The spectral sensitivity to subtle geometric changes has received little attention from correlated, large active space calculations, owing partly to the exceptional computational complexity for treating these large and correlated systems accurately. Here, to provide insight into this aspect, we report the first Complete Active Space Self Consistent Field (CASSCF) calculations for different geometries of the [Fe(II/III) 4 S 4 (SMe) 4 ] -2 clusters using two complementary, correlated solvers: spin-pure Adaptive Sampling Configuration Interaction (ASCI) and Density Matrix Renormalization Group (DMRG). We find that the previously established picture of a double-exchange driven magnetic structure, with minute energy gaps (<1 mHa) between consecutive spin states, has a weak dependence on the underlying geometry. However, the spin gap between the singlet and the spin state 2S + 1 = 19, corresponding to a maximal number of Fe-d electrons being unpaired and of parallel spin, is strongly geometry dependent, changing by a factor of 3 upon slight deformations that are still within biologically relevant parameters. The CASSCF orbital optimization procedure, using active spaces as large as 86 electrons in 52 orbitals, was found to reduce this gap compared to typical mean-field orbital approaches. Our results show the need for performing large active space calculations to unveil the challenging electronic structure of these complex catalytic centers and should serve as accurate starting points for fully correlated treatments upon inclusion of dynamical correlation outside the active space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Active oscillatory associative memory

Traditionally, physical models of associative memory assume conditions of equilibrium. Here, we consider a prototypical oscillator model of associative memory and study how active noise sources that drive the system out of equilibrium, as well as nonlinearities in the interactions between the oscillators, affect the associative memory properties of the system. Our simulations show that pattern retrieval under active noise is more robust to the number of learned patterns and noise intensity than under passive noise. To understand this phenomenon, we analytically derive an effective energy correction due to the temporal correlations of active noise in the limit of short correlation decay time. We find that active noise deepens the energy wells corresponding to the patterns by strengthening the oscillator couplings, where the more nonlinear interactions are preferentially enhanced. Using replica theory, we demonstrate qualitative agreement between this effective picture and the retrieval simulations. Our work suggests that the nonlinearity in the oscillator couplings can improve memory under nonequilibrium conditions.

Chemistry↗

DOE OSTI2025

Nonconservation of Lepton Numbers in the Neutrino Sector Could Change the Prospects for Core Collapse Supernova Explosions

We show that interactions violating the conservation of lepton numbers in the neutrino sector could significantly alter the standard low entropy picture for the presupernova collapsing core of a massive star. A rapid neutrino-antineutrino equilibration leads to entropy generation and enhanced electron capture and, hence, a lower electron fraction than in the standard model. This would affect the downstream core evolution, the prospects for a supernova explosion, and the emergent neutrino signal. If realized by lepton-number-violating neutrino self-interactions (LNV 𝜈⁢SI), the relevant mediator mass and coupling ranges can be probed by future accelerator-based experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

The Zintl Concept Applied to Intergrowth Structures: Electron‐Hole Matching, Stacking Preferences, and Chemical Pressures in Pd 5 InAs

Abstract Enumerating the potential stacking sequences of layers is a fundamental way to account for the structure diversity of solid state compounds. In many cases, these stacking variations represent polymorphs with only small energetic differences. Here, we examine a compound for which the preferred stacking pattern instead reveals key aspects about its chemical bonding: Pd 5 InAs. Its structure is based on the intergrowth of slabs of the AuCu 3 and PtHg 2 (or alternatively, fluorite) structure types. Two basic stacking arrangements are available to this compound, represented by the Pd 5 TlAs and HoCoGa 5 structure types. DFT total energy calculations reveal that the former outcompetes the latter by a staggering 0.65 eV/formula unit. Through a combination of DFT‐reversed approximation Molecular Orbital (DFT‐raMO) and DFT‐Chemical Pressure (DFT‐CP) analysis we trace this preference to two factors. First, with DFT‐raMO analysis, we derive a Zintl‐like bonding scheme of Pd 5 InAs. This scheme, along with the inspection of selected crystal orbitals, is then connected to preferred stacking through the coordination environments of the Pd atoms at the interface between the Pd−In and Pd−As layers. In the hypothetical HoCoGa 5 ‐type and observed Pd 5 InAs‐type structures, different Pd coordination environments arise at the interfaces. The hypothetical structure features square planar PdIn 2 As 2 units, in each of which the same 4d‐orbital serves in the Pd sublattice's role as both Lewis acid (for interactions with the As) and Lewis base (for interactions with the In). In the observed structure, tetrahedral PdIn 2 As 2 units occur instead, so that these contradictory roles are distributed to separate 4d‐orbitals, leading to more effective bonding. DFT‐CP analysis illustrates that this driving force for the Pd 5 TlAs‐type arrangement is supplemented by a favorable alignment of the packing tensions in the parent structures. Altogether, the resulting picture demonstrates how the reaction of simple intermetallic structures to form intergrowths can be guided by recognizable chemical interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗