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At least 73 records · Page 4

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NASA NTRS2004

Science Using an Electrostatic Levitation Furnace in the MUCAT Sector at the APS

The original motivation for the construction of the BESL prototype was to obtain the first proof of a 50-year-old hypothesis regarding the solidification of liquid metals. Since the 1950s it has been known that under proper conditions liquid metals can be cooled below their melting temperature (undercooled) without crystallizing to the stable solid phase. In 1952 Frank proposed that this was because the atoms in the metallic liquid were arranged with the symmetry of an icosahedron, a Platonic solid consisting of 20 tetrahedra (4-sided pyramid-shaped polyhedra) arranged around a common center. Since this local atomic order is incompatible with the long-range translational periodicity of crystal phases, a barrier is formed to the formation of small regions of the crystal phase, the nucleation barrier. A proof of Frank's hypothesis required a direct correlation between measured icosahedral order in the undercooled liquid and the nucleation barrier. The tendency of sample containers to catalyze nucleation obscured this relation, requiring containerless techniques. Combining containerless processing techniques for electrostatically levitated droplets (ESL) with x-ray synchrotron methods, a team from Washington University, St. Louis, MO, NASA Marshall Space Flight Center, and MUCAT at the APS demonstrated an increasing icosahedral order in TiZrNi liquids with decreasing temperature below the melting temperature. The increased icosahedral order caused the transformation of the liquid to a metastable icosahedral quasicrystal phase, instead of the stable tetrahedrally-coordinated crystal intermetallic, giving the first clear demonstration of the connection between the nucleation barrier and the local structure of the liquid, verifying Frank's hypothesis for this alloy.

Goldman, A.↗

DOE OSTI2022

Modification of the Loss Cone for Energetic Particles in the Earth's Inner Magnetosphere

The behavior of energetic particles in the Earth's dipole and stretched magnetic-field models is explored with a focus on the shift of the atmospheric loss cone away from the magnetic-field direction and on non-adiabatic behavior occurring when the particle gyroradius becomes comparable with the gradient scale length of the local magnetic field. It is shown that the equatorial loss cone is aberrated away from the magnetic-field direction (pitch angle of 0°) by the perpendicular drift of a charged particle (which is referred to as the “Mozer transform” described in Mozer (1966, https://doi.org/10.1029/JZ071i011p02701). It is found that the Mozer coordinate transformation in pitch-angle/gyrophase-angle space better organizes the behavior of bounce times, mirror altitudes, drift speeds, and first adiabatic invariant. It also describes the loss-cone shift accurately for a certain range of values of the adiabaticity parameter ϵ, defined by the ratio of the particle gyroradius to the local radius of curvature of the magnetic field. For particles with larger ϵ, the Mozer transform (evaluated with the standard gradient-curvature drift) breaks down and the “central trajectory” theory can be used to calculate the angular shift of the loss cone, which now includes an Earthward shift. When ϵ becomes relatively large, stochastic field line curvature (FLC) scattering occurs: we show the intimate connection between the strength of FLC scattering and the loss-cone shift. Finally, by comparing ion orbits in the dipole and Tsyganenko (Ts89 and Ts04) magnetic fields, we conclude that the loss cone of ring-current ions is significantly modified during geomagnetically active times.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Population-level control of two manganese oxidases expands the niche for bacterial manganese biomineralization

Abstract The enzymatic oxidation of aqueous divalent manganese (Mn) is a widespread microbial trait that produces reactive Mn(III, IV) oxide minerals. These biominerals drive carbon, nutrient, and trace metal cycles, thus playing important environmental and ecological roles. However, the regulatory mechanisms and physiological functions of Mn biomineralization are unknown. This challenge arises from the common occurrence of multiple Mn oxidases within the same organism and the use of Mn oxides as indicators of combined gene activity. Through the detection of gene activation in individual cells, we discover that expression ofmnxGandmcoA, two Mn oxidase-encoding genes inPseudomonas putidaGB-1, is confined to subsets of cells within the population, with each gene showing distinct spatiotemporal patterns that reflect local microenvironments. These coordinated intra-population dynamics control Mn biomineralization and illuminate the strategies used by microbial communities to dictate the extent, location, and timing of biogeochemical transformations.

Biotechnology & Applied Microbiology↗

DOE OSTI2021

Dimensional Control of Octahedral Tilt in SrRuO 3 via Infinite-Layered Oxides

Manipulation of octahedral distortion at atomic scale is an effective means to tune the ground states of functional oxides. Previous work demonstrates that strain and film thickness are variable parameters to modify the octahedral parameters. However, selective control of bonding geometry by structural propagation from adjacent layers is rarely studied. Here we propose a new route to tune the ferromagnetism in SrRuO 3 (SRO) ultrathin layers by oxygen coordination of adjacent SrCuO 2 (SCO) layers. The infinite-layered CuO 2 exhibits a structural transformation from “planar-type” to “chain-type” with reduced film thickness. Two orientations dramatically modify the polyhedral connectivity at the interface, thus altering the octahedral distortion of SRO. The local structural variation changes the spin state of Ru and orbital hybridization strength, leading to a significant change in the magnetoresistance and anomalous Hall resistivity. Furthermore, these findings could launch investigations into adaptive control of functionalities in quantum oxide heterostructures using oxygen coordination.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Role of bath-induced many-body interactions in the dissipative phases of the Su-Schrieffer-Heeger model

The Su-Schrieffer-Heeger chain is a prototype example of a symmetry-protected topological insulator. Coupling it nonperturbatively to local thermal environments, either through the intercell or the intracell fermion tunneling elements, modifies the topological window. To understand this effect, we employ the recently developed reaction-coordinate polaron transform (RCPT) method, which allows treating system-bath interactions at arbitrary strengths. The effective system Hamiltonian, which is obtained via the RCPT, exposes the impact of the baths on the SSH chain through renormalization of tunneling elements and the generation of many-body interaction terms. By performing exact diagonalization and computing the ensemble geometric phase, a topological invariant, which is applicable even to systems at finite temperature, we distinguish the trivial band insulator (BI) from the topological insulator (TI) phases. Furthermore, through the RCPT mapping, we are able to pinpoint the main mechanism behind the extension of the parameter space for the TI or the BI phases (depending on the coupling scheme, intracell or intercell), which is the bath-induced, dimerized, many-body interaction. In conclusion, we also study the effect of on-site staggered potentials on the SSH phase diagram and discuss extensions of our method to higher dimensions.

1-dimensional systems↗

DOE OSTI2021

Rubik’s Cube Topology Based Particle Swarm Algorithm for Bilevel Building Energy Transaction

Following the rapid growth of distributed energy resources (e.g. renewables, battery), localized peer-to-peer energy transactions are receiving more attention for multiple benefits, such as, reducing power loss, stabilizing the main power grid, etc. To promote distributed renewables locally, the local trading price is usually set to be within the external energy purchasing and selling price range. Consequently, building prosumers are motivated to trade energy through a local transaction center. This local energy transaction is modeled in bilevel optimization game. A selfish upper level agent is assumed with the privilege to set the internal energy transaction price with an objective of maximizing its arbitrage profit. Meanwhile, the building prosumers at the lower level will response to this transaction price and make decisions on electricity transaction amount. Therefore, this non-cooperative leader-follower trading game is seeking for equilibrium solutions on the energy transaction amount and prices. In addition, a uniform local transaction price structure (purchase price equals selling price) is considered here. Aiming at reducing the computational burden from classical Karush-Kuhn-Tucker (KKT) transformation and protecting the private information of each stakeholder (e.g., building), swarm intelligence based solution approach is employed for upper level agent to generate trading price and coordinate the transactive operations. On one hand, to decrease the chance of premature convergence in global-best topology, Rubiks Cube topology is proposed in this study based on further improvement of a two-dimensional square lattice model (i.e., one local-best topology-Von Neumann topology). Rotating operation of the cube is introduced to dynamically changing the neighborhood and enhancing information flow at the later searching state. Several groups of experiments are designed to evaluate the performance of proposed Rubiks Cube topology based particle swarm algorithm. The results have validated the effectiveness of proposed topology and operators comparing with global-best version PSO and Von Neumann topology based PSO and its scalability on larger scale applications.

Feng, Xiaochun↗

DOE OSTI2022

Improved Particle Swarm Algorithm Using Rubik’s Cube Topology for Bilevel Building Energy Transaction

Following the rapid growth of distributed energy resources (e.g., renewables, battery), localized peer-to-peer energy transactions are receiving more attention for multiple benefits, such as reducing power loss and stabilizing the main power grid. To promote distributed renewables locally, the local trading price is usually set to be within the external energy purchasing and selling price range. Consequently, building prosumers are motivated to trade energy through a local transaction center. This local energy transaction is modeled in bilevel optimization game. A selfish upper level agent is assumed with the privilege to set the internal energy transaction price with an objective of maximizing its arbitrage profit. Meanwhile, the building prosumers at the lower level will response to this transaction price and make decisions on electricity transaction amount. Therefore, this non-cooperative leader-follower trading game is seeking for equilibrium solutions on the energy transaction amount and prices. Additionally, a uniform local transaction price structure (purchase price equals selling price) is considered here. Aiming at reducing the computational burden from classical Karush–Kuhn–Tucker (KKT) transformation and protecting the private information of each stakeholder (e.g., building), swarm intelligence-based solution approach is employed for upper level agent to generate trading price and coordinate the transactive operations. On one hand, to decrease the chance of premature convergence in global-best topology, Rubik’s Cube topology is proposed in this study based on further improvement of a two-dimensional square lattice model (i.e., one local-best topology-Von Neumann topology). Rotating operation of the cube is introduced to dynamically changing the neighborhood and enhancing information flow at the later searching state. Several groups of experiments are designed to evaluate the performance of proposed Rubik’s Cube topology-based particle swarm algorithm. The results have validated the effectiveness of proposed topology and operators comparing with global-best version PSO and Von Neumann topology-based PSO and its scalability on larger scale applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2010

Analysis of the GPS Observations of the Site Survey at Sheshan 25-m Radio Telescope in August 2008

The processing of the GPS observations of the site survey at Sheshan 25-m radio telescope in August 2008 is reported. Because each session in this survey is only about six hours, not allowing the subdaily high frequency variations in the station coordinates to be reasonably smoothed, and because there are serious cycle slips in the observations and a large volume of data would be rejected during the software automatic adjustment of slips, the ordinary solution settings of GAMIT needed to be adjusted by loosening the constraints in the a priori coordinates to 10 m, adopting the "quick" mode in the solution iteration, and combining Cview manual operation with GAMIT automatic fixing of cycle slips. The resulting coordinates of the local control polygon in ITRF2005 are then compared with conventional geodetic results. Due to large rotations and translations in the two sets of coordinates (geocentric versus quasi-topocentric), the seven transformation parameters cannot be solved for directly. With various trial solutions it is shown that with a partial pre-removal of the large parameters, high precision transformation parameters can be obtained with post-fit residuals at the millimeter level. This analysis is necessary to prepare the follow-on site and transformation survey of the VLBI and SLR telescopes at Sheshan

Liu, L.↗

DOE OSTI2025

Single Crystals of Vanadium Oxides as a Lens for Understanding Structural and Electronic Phase Transformations, Ion Transport, Chemo-Mechanical Coupling, and Electrothermal Neuronal Emulation

Vanadium oxides cystallize in a diverse array of structures and compositions arising from the redox versatility of vanadium, variable covalency of V−O bonds, and myriad coordination geometries. Their open frameworks present abundant interstitial sites that enable insertion of guest-ions. In such compounds, V3d electron and spin localization and disorder couple strongly to structural preferences. The rich structural diversity manifests as a “rugged” free energy landscape with multiple interconvertible polymorphs. Such a landscape sets up structural, electronic, and magnetic transitions that underpin the promise of these materials as ion-insertion battery electrodes; compact primitives for brain-inspired computing, and heterogeneous catalysts. Here, we examine the structural and compositional diversity, electronic instabilities, defect dynamics, structure transformations, mechanical properties, and surface structure of vanadium oxides using single crystals as a distinctive lens. Single crystals enable the measurement of structure−function correlations without the ensemble and orientational averaging inevitable in polycrystalline materials. Their well-defined surfaces further enable examination of facet-dependent reactivity toward molecular adsorbates, ion fluxes, and lattice (mis)matched solids. We provide a comprehensive account of vanadium-oxide single-crystal studies, from delineation of common structural motifs to single-crystal growth techniques, topochemical modification strategies, mechanisms underpinning electronic instabilities, and implementation as electrothermal neurons and battery electrode materials.

Ponis, John [Texas A&M University, College Station↗

NASA NTRS1989

A direct procedure for interpolation on a structured curvilinear two-dimensional grid

A direct procedure is presented for locally bicubic interpolation on a structured, curvilinear, two-dimensional grid. The physical (Cartesian) space is transformed to a computational space in which the grid is uniform and rectangular by a generalized curvilinear coordinate transformation. Required partial derivative information is obtained by finite differences in the computational space. The partial derivatives in physical space are determined by repeated application of the chain rule for partial differentiation. A bilinear transformation is used to analytically transform the individual quadrilateral cells in physical space into unit squares. The interpolation is performed within each unit square using a piecewise bicubic spline.

Zingg, David W.↗

NASA NTRS1992

Recognizing Patterns In Log-Polar Coordinates

Log-Hough transform is basis of improved method for recognition of patterns - particularly, straight lines - in noisy images. Takes advantage of rotational and scale invariance of mapping from Cartesian to log-polar coordinates, and offers economy of representation and computation. Unification of iconic and Hough domains simplifies computations in recognition and eliminates erroneous quantization of slopes attributable to finite spacing of Cartesian coordinate grid of classical Hough transform. Equally efficient recognizing curves. Log-Hough transform more amenable to massively parallel computing architectures than traditional Cartesian Hough transform. "In-place" nature makes it possible to apply local pixel-neighborhood processing.

Weiman, Carl F. R.↗

NASA NTRS2003

Advantages of Brahms for Specifying and Implementing a Multiagent Human-Robotic Exploration System

We have developed a model-based, distributed architecture that integrates diverse components in a system designed for lunar and planetary surface operations: an astronaut's space suit, cameras, all-terrain vehicles, robotic assistant, crew in a local habitat, and mission support team. Software processes ('agents') implemented in the Brahms language, run on multiple, mobile platforms. These mobile agents interpret and transform available data to help people and robotic systems coordinate their actions to make operations more safe and efficient. The Brahms-based mobile agent architecture (MAA) uses a novel combination of agent types so the software agents may understand and facilitate communications between people and between system components. A state-of-the-art spoken dialogue interface is integrated with Brahms models, supporting a speech-driven field observation record and rover command system. An important aspect of the methodology involves first simulating the entire system in Brahms, then configuring the agents into a runtime system Thus, Brahms provides a language, engine, and system builder's toolkit for specifying and implementing multiagent systems.

Clancey, William J.↗

NASA NTRS2010

Formation, Structure and Properties of Amorphous Carbon Char from Polymer Materials in Extreme Atmospheric Reentry Environments

Amorphous carbonaceous char produced from the pyrolysis of polymer solids has many desirable properties for ablative heat shields for space vehicles. Molecular dynamics simulations are presented to study the transformation of the local atomic structure from virgin polymer to a dense, disordered char [1]. Release of polymer hydrogen is found to be critical to allow the system to collapse into a highly coordinated char structure. Mechanisms of the char formation process and the morphology of the resulting structures are elucidated. Thermal conductivity and mechanical response of the resulting char are evaluated [2]. During reenty, the optical response and oxidative reactivity of char are also important properties. Results of ab initio computations of char optical functions [3] and char reactivity [4] are also presented.

Lawson, John W.↗

DOE OSTI2020

Imaging the kinetics of anisotropic dissolution of bimetallic core–shell nanocubes using graphene liquid cells

Chemical design of multicomponent nanocrystals requires atomic-level understanding of reaction kinetics. Here, we apply single-particle imaging coupled with atomistic simulation to study reaction pathways and rates of Pd@Au and Cu@Au core-shell nanocubes undergoing oxidative dissolution. Quantitative analysis of etching kinetics using in situ transmission electron microscopy (TEM) imaging reveals that the dissolution mechanism changes from predominantly edge-selective to layer-by-layer removal of Au atoms as the reaction progresses. Dissolution of the Au shell slows down when both metals are exposed, which we attribute to galvanic corrosion protection. Morphological transformations are determined by intrinsic anisotropy due to coordination-number-dependent atom removal rates and extrinsic anisotropy induced by the graphene window. Our work demonstrates that bimetallic coreshell nanocrystals are excellent probes for the local physicochemical conditions inside TEM liquid cells. Furthermore, single-particle TEM imaging and atomistic simulation of reaction trajectories can inform future design strategies for compositionally and architecturally sophisticated nanocrystals.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1986

Analytic evaluation of two-center molecular integrals

By using the Fourier-transform technique, the explicit expressions for the one-electron - two-center overlap integrals of Slater-type atomic orbitals up to 3d are derived. The final expressions are analytic, simple, and independent of local coordinates. Furthermore, they do not contain the nonclosed-form of exponential integrals which were presented in expressions given in earlier work. It is shown that the two-electron - two-center Coulomb integrals, as well as the hybrid integrals, can simply be expressed in terms of these integrals. The numerical instability arising from the situation in which the exponents of the two orbitals are almost equal is discussed, and a solution for this problem based on a Taylor-series expansion of the integral is suggested.

Tai, H.↗

NASA NTRS1973

Hybrid-coordinate spacecraft dynamics using large-deformation modal coordinates

For a vehicle amenable to idealization as a set of n + 1 rigid bodies interconnected by n line hinges (implying tree topology), a set of minimum-dimension matrix equations of motion is recorded in terms of variables including the relative rotations of contiguous bodies. When a substructure or portion of the vehicle is subjected to large gross deformations but is restricted to 'small' strains or local deformations, the n-body model is (for sufficiently large n) assumed to experience 'small' relative rotations of contiguous bodies within the substructure, and the equations of motion are linearized in these variables. The application of coordinate transformations and truncations to the linearized subset of the system equations of motion then produces a hybrid-coordinate formulation of the problem involving both discrete and distributed coordinates.

Likins, P. W.↗

DOE OSTI2025

SigTime: Learning and Visually Explaining Time Series Signatures

Understanding and distinguishing temporal patterns in time series data is essential for scientific discovery and decision-making. For example, in biomedical research, uncovering meaningful patterns in physiological signals can improve diagnosis, risk assessment, and patient outcomes. However, existing methods for time series pattern discovery face major challenges, including high computational complexity, limited interpretability, and difficulty in capturing meaningful temporal structures. Here, to address these gaps, we introduce a novel learning framework that jointly trains two Transformer models using complementary time series representations: shapelet-based representations to capture localized temporal structures and traditional feature engineering to encode statistical properties. The learned shapelets serve as interpretable signatures that differentiate time series across classification labels. Additionally, we develop a visual analytics system—SigTime—with coordinated views to facilitate exploration of time series signatures from multiple perspectives, aiding in useful insights generation. We quantitatively evaluate our learning framework on eight publicly available datasets and one proprietary clinical dataset. Additionally, we demonstrate the effectiveness of our system through two usage scenarios along with the domain experts: one involving public ECG data and the other focused on preterm labor analysis.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2002

Brahms Mobile Agents: Architecture and Field Tests

We have developed a model-based, distributed architecture that integrates diverse components in a system designed for lunar and planetary surface operations: an astronaut's space suit, cameras, rover/All-Terrain Vehicle (ATV), robotic assistant, other personnel in a local habitat, and a remote mission support team (with time delay). Software processes, called agents, implemented in the Brahms language, run on multiple, mobile platforms. These mobile agents interpret and transform available data to help people and robotic systems coordinate their actions to make operations more safe and efficient. The Brahms-based mobile agent architecture (MAA) uses a novel combination of agent types so the software agents may understand and facilitate communications between people and between system components. A state-of-the-art spoken dialogue interface is integrated with Brahms models, supporting a speech-driven field observation record and rover command system (e.g., return here later and bring this back to the habitat ). This combination of agents, rover, and model-based spoken dialogue interface constitutes a personal assistant. An important aspect of the methodology involves first simulating the entire system in Brahms, then configuring the agents into a run-time system.

Clancey, William J.↗