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At least 541 records · Page 30

A General Materials Data Science Framework for Quantitative 2D Analysis of Particle Growth from Image Sequences

Abstract Phase transformations are a challenging problem in materials science, which lead to changes in properties and may impact performance of material systems in various applications. We introduce a general framework for the analysis of particle growth kinetics by utilizing concepts from machine learning and graph theory. As a model system, we use image sequences of atomic force microscopy showing the crystallization of an amorphous fluoroelastomer film. To identify crystalline particles in an amorphous matrix and track the temporal evolution of the particle dispersion, we have developed quantitative methods of 2D analysis. 700 image sequences were analyzed using a neural network architecture, achieving 0.97 pixel-wise classification accuracy as a measure of the correctly classified pixels. The growth kinetics of isolated and impinged particles were tracked throughout time using these image sequences. The relationship between image sequences and spatiotemporal graph representations was explored to identify the proximity of crystallites from each other. The framework enables the analysis of all image sequences without the requirement of sampling for specific particles or timesteps for various materials systems.

36 MATERIALS SCIENCE↗

Tracking nickel oxide reduction in solid oxide cells via ex-situ ptychographic nano-tomography

In solid oxide cell (SOC) electrodes, nickel oxide reduction is a fundamental step occurring during the initial stages of cell operation. The reduction procedure is considered to be crucial in producing the final fuel electrode microstructure. This work studies the reduction reaction occurring in a SOC fuel electrode by means of X-ray ptychographic nanotomography. The same microstructure is analyzed in its pristine state and after 1 h of reduction at 850 °C, in dry hydrogen. The microstructure evolution is discussed in terms of changes in volume fractions, surface areas, and connectivity of the different constituent materials. The pore network in the unreduced cermet is revealed to be fully isolated, implying that reduction proceeds inwards from the edges of the sample towards the center. For the given experimental conditions we report that reduction is complete after 1 h of treatment but the resulting nickel network is not yet percolated and detached from the yttria-stabilized zirconia.

25 ENERGY STORAGE↗

In Situ and Operando Morphology Study of Germanium-Selenium Alloy Anode for Li-ion Batteries

Selenium-doped germanium (GeSe) micrometersized particles have been reported with good cycling performance and rate capability due to a Li-Se-Ge network formed during the first lithiation that provides a Li-ion fast pathway. To understand the effect of the Li-Se-Ge network at a high cycling rate, we monitored the morphology change of both pure Ge and GeSe particles during cycling with an in situ/operando focused-ion beam-scanning electron microscope method. Our results showed that the proposed inactive Li-Se-Ge network can provide fast Li-ion transport and also buffer volume variation, resulting in homogeneous volume change and uniform microstructural evolution.

germanium↗

Topological protection of coherence in disordered open quantum systems

Here, we consider topological protection mechanisms in dissipative quantum systems in the presence of quenched disorder, with the intent to prolong the coherence time of a fiducial qubit. The qubit is part of a network of other qubits and dissipative cavities whose coupling parameters are tunable, such that topological edge states can be stabilized. The evolution of the fiducial qubit is entirely determined by a non-Hermitian Hamiltonian which thus emerges from a bona fide physical process. Even in the presence of disorder, a winding number W can be defined and evaluated in real space, as long as certain symmetries are preserved. Hence we can construct the topological phase diagrams of noisy open quantum models, such as the non-Hermitian disordered Su-Schrieffer-Heeger dimer model and a trimer model that includes longer-range couplings. For finite-size systems we find that there are precisely W modes localized at one end of the chain. In such topological phases the qubit's coherence lifetime is exponentially large in the system size. In the presence of competing disorder parameters, interesting reentrance phenomena of topologically nontrivial sectors are observed. This means that in certain parameter regions, increasing disorder drastically increases the coherence time of the fiducial qubit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

GASNet-EX Specification Collection (Rev. 2024.5.0)

GASNet-EX is a portable, open-source, high-performance communication library designed to efficiently support the networking requirements of PGAS runtime systems and other alternative models in emerging exascale systems. It provides network-independent, high-performance communication primitives including Remote Memory Access (RMA) and Active Messages (AM). GASNet-EX is an evolution of the popular GASNet communication system, building upon over 20 years of lessons learned, and the primary goals are high performance, interface portability, and expressiveness. The library has been used to implement parallel programming models and libraries such as UPC, UPC++, Fortran coarrays, Legion, Chapel, and many others. This anthology collects together the four separate volumes that currently comprise the GASNet-EX specification, as of the 2024.5.0 release of GASNet-EX.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

A case-study of the evolution of polar-cap currents and auroral electrojets during polar geomagnetic disturbances with IMS magnetometer data

The development of the polar cap current and the relationship of that development to the evolution of auroral electrojets during individual polar geomagnetic disturbances is studied using 1 min average data from US-Canada IMS network stations and standard magnetograms from sites on the polar cap and in the auroral zone. It is found that even when the auroral electrojet activity is weak, polar cap currents producing fields of magnitude approximately 100-200 nT almost always exist. A normal convection current system exists quasi-persistently in the polar cap during extended quiet or weakly disturbed periods of auroral electrojet activity. After one such period, some drastic changes occur in the polar cap currents, which are followed by phases of growth, expansion, and recovery. Polar cap currents cannot all be completely ascribed to a single source mechanism.

Iijima, T.↗

Holographic Optical Data Storage

Although the basic idea may be traced back to the earlier X-ray diffraction studies of Sir W. L. Bragg, the holographic method as we know it was invented by D. Gabor in 1948 as a two-step lensless imaging technique to enhance the resolution of electron microscopy, for which he received the 1971 Nobel Prize in physics. The distinctive feature of holography is the recording of the object phase variations that carry the depth information, which is lost in conventional photography where only the intensity (= squared amplitude) distribution of an object is captured. Since all photosensitive media necessarily respond to the intensity incident upon them, an ingenious way had to be found to convert object phase into intensity variations, and Gabor achieved this by introducing a coherent reference wave along with the object wave during exposure. Gabor's in-line recording scheme, however, required the object in question to be largely transmissive, and could provide only marginal image quality due to unwanted terms simultaneously reconstructed along with the desired wavefront. Further handicapped by the lack of a strong coherent light source, optical holography thus seemed fated to remain just another scientific curiosity, until the field was revolutionized in the early 1960s by some major breakthroughs: the proposition and demonstration of the laser principle, the introduction of off-axis holography, and the invention of volume holography. Consequently, the remainder of that decade saw an exponential growth in research on theory, practice, and applications of holography. Today, holography not only boasts a wide variety of scientific and technical applications (e.g., holographic interferometry for strain, vibration, and flow analysis, microscopy and high-resolution imagery, imaging through distorting media, optical interconnects, holographic optical elements, optical neural networks, three-dimensional displays, data storage, etc.), but has become a prominent am advertising, and security medium as well. The evolution of holographic optical memories has followed a path not altogether different from holography itself, with several cycles of alternating interest over the past four decades. P. J. van Heerden is widely credited for being the first to elucidate the principles behind holographic data storage in a 1963 paper, predicting bit storage densities on the order of 1/lambda(sup 3) with source wavelength lambda - a fantastic capacity of nearly 1 TB/cu cm for visible light! The science and engineering of such a storage paradigm was heavily pursued thereafter, resulting in many novel hologram multiplexing techniques for dense data storage, as well as important advances in holographic recording materials. Ultimately, however, the lack of such enabling technologies as compact laser sources and high performance optical data I/O devices dampened the hopes for the development of a commercial product. After a period of relative dormancy, successful applications of holography in other arenas sparked a renewed interest in holographic data storage in the late 1980s and the early 1990s. Currently, with most of the critical optoelectronic device technologies in place and the quest for an ideal holographic recording medium intensified, holography is once again considered as one of several future data storage paradigms that may answer our constantly growing need for higher-capacity and faster-access memories.

Timucin, Dogan A.↗

Space Telecommunications Radio System STRS Cognitive Radio

Radios today are evolving from awareness toward cognition. A software defined radio (SDR) provides the most capability for integrating autonomic decision making ability and allows the incremental evolution toward a cognitive radio. This cognitive radio technology will impact NASA space communications in areas such as spectrum utilization, interoperability, network operations, and radio resource management over a wide range of operating conditions. NASAs cognitive radio will build upon the infrastructure being developed by Space Telecommunication Radio System (STRS) SDR technology. This paper explores the feasibility of inserting cognitive capabilities in the NASA STRS architecture and the interfaces between the cognitive engine and the STRS radio. The STRS architecture defines methods that can inform the cognitive engine about the radio environment so that the cognitive engine can learn autonomously from experience, and take appropriate actions to adapt the radio operating characteristics and optimize performance.

Briones, Janette C.↗

CHEMNODE: CHEMICAL KINETICS SOLVER APPROACH BASED ON NEURAL ORDINARY DIFFERENTIAL EQUATIONS

This software contains an algorithm to model and predict the time evolution of chemical kinetics in reacting flow simulations using neural ordinary differential equations (NODEs). The approach works by using artificial neural networks to predict the chemical source terms. It achieves this by using forward-mode automatic differentiation and the Levenberg-Marquardt algorithm to adjust the neural network parameters, such that the discrepancies between the actual and predicted species profiles are minimized.

OWOYELE, OPEOLUWA↗

In Operando XANES Imaging of High Capacity Intermetallic Anodes for Lithium Ion Batteries

In operando 2D X-ray absorption near edge structure (XANES) imaging was performed near the Cu K-edge during cycling of Cu 6 Sn 5 composite anodes for lithium ion batteries. Galvanostatic lithiation and delithiation with intermittent constant voltage holds near reaction plateaus show evolution of absorption spectra for active material particles. XANES spectra obtained from images taken during cycling were compared to standard spectra for Cu, Cu 6 Sn 5 , and Li 2 CuSn. Chemical composition was assessed for Cu-containing phases. Distinct Cu, Cu 6 Sn 5 , and Li 2 CuSn regions were identified for each voltage plateau. Mechanical degradation, electrode particle fracture and expansion were observed during delithiation. Furthermore, movement of particles during cycling suggests that expansion also impacts the supporting secondary phases and the transport networks therein. These results demonstrate that spectroscopic X-ray imaging methods can clearly distinguish chemically distinct phases in alloy electrodes and have the versatility to observe the evolution of these phases during lithiation and delithiation.

25 ENERGY STORAGE↗

Lunar Communications Services with Emphasis on Commercialization

In mid-2020 Lockheed Marin Space (LM) and NASA’s Jet Propulsion Laboratory (JPL) formed a working group to study and address the need for a lunar communications network to service a growing lunar economy, beginning with the initial crewed and robotic mission needs in 2024. Multiple commercial relay architectures were studied and evaluated for platform requirements, communications capabilities, and commercial business viability in a growing ecosystem. The evolution of communications needs around the Moon were mapped to infrastructure build out. Trade studies were performed to evaluate reliability and lifetime requirements, and the viability of various data protocols. Mission concepts and operations plans were developed for both initial mission support and future autonomous network support. This work has led to Lockheed Martin and JPL to evaluate a single dedicated relay satellite in a frozen lunar orbit, with simultaneous coverage of the far-side and south pole landing sites for over 10 hours per day as a first step towards a comprehensive solution to lunar connectivity. This first satellite is compatible with an ESPA Grande launch volume and would be capable of launching on a rideshare into a variety of orbits and trajectories. The satellite is equipped with both high- and low-rate communications relay payloads with software-defined radios and a delay/disruption tolerant networking protocol. The system is designed to service initial and future mission needs in a commercialized manner, enabling a new class of missions to the Moon. The relay satellite leverages prior spacecraft platform work with on-orbit heritage in a lunar environment expected by 2023.

Davarian, Faramaz↗

Achieving 20.1% Efficiency in Organic Solar Cells Through Interconnected Fibrillar Networks via Local Molecular Stacking

ABSTRACT The performance of organic solar cells (OSCs) is governed by how molecular packing evolves into interconnected networks that facilitate exciton dissociation and charge transport. Using an all‐small‐molecule blend DR3TSBDT:Y6 as a model system, we study how local molecular stacking evolves into performance‐relevant morphology during solvent vapor annealing (SVA) and subsequent thermal annealing (TA). SVA promotes end‐to‐end stacking of amorphous acceptors to form interconnected fibrils, while TA compacts inter‐fibril spacing without disrupting favorable local order. Such molecular‐to‐morphological refinements broaden light absorption, enhance charge transport, and markedly improve device efficiency. Extending this approach to additional blend systems (D18:Y6, D18:L8‐BO, and DR3TSBDT:L8‐BO) yields similar structural evolution and performance gains, with the D18:L8‐BO system achieving up to 20.10% PCE. Our study establishes control over local stacking in amorphous acceptors into fibrillar networks as a general and effective route to realize high‐performance OSCs.

Wu, Junying↗

Decoding THz‐Driven Dynamic Fingerprints of Ferroelectric Nanotwin Networks

Ultrafast polarization dynamics in ferroelectrics are of considerable interest for high-speed tunable dielectrics and electro-optics. Extended domain wall networks formed in ferroelectric twin nanodomains can support collective dynamics in the terahertz regime but require techniques that track polarization and strain evolution driven by ultrafast stimulus. Here, we use multi-modal probing of THz-pulse-driven excitations in PbTiO 3 /SrTiO 3 superlattices by combining X-ray free electron laser measurements that directly tracks lattice changes, with optical second harmonic generation that tracks the electronic potential coupled with the lattice potential. Dynamical phase-field modeling enables fingerprinting of these collective modes as superpositions of domain “breathing” through wall oscillations and polarization “rotations” with still walls. Ultrafast domain wall motion at 0.1–0.5 THz is observed at practical fields of 100 kV/cm with wall velocities of >4000 m/s, approaching typical speed of sound in PbTiO 3 . A unique “charging” mode is discovered that can electrically charge and discharge domain walls on ∼4 ps time scale thus dynamically tuning wall conductivity. Integrated experimental and theoretical fingerprinting of the dynamical landscape presented here enables ultrafast control of ferroics for high-speed microelectronics and optical applications.

THz dynamics↗

Targeting tRNA-synthetase interactions towards novel therapeutic discovery against eukaryotic pathogens

The development of chemotherapies against eukaryotic pathogens is especially challenging because of both the evolutionary conservation of drug targets between host and parasite, and the evolution of strain-dependent drug resistance. There is a strong need for new nontoxic drugs with broad-spectrum activity against trypanosome parasites such as Leishmania and Trypanosoma. A relatively untested approach is to target macromolecular interactions in parasites rather than small molecular interactions, under the hypothesis that the features specifying macromolecular interactions diverge more rapidly through coevolution. We computed tRNA Class-Informative Features in humans and independently in eight distinct clades of trypanosomes, identifying parasite-specific informative features, including base pairs and base mis-pairs, that are broadly conserved over approximately 250 million years of trypanosome evolution. Validating these observations, we demonstrated biochemically that tRNA:aminoacyl-tRNA synthetase (aaRS) interactions are a promising target for anti-trypanosomal drug discovery. From a marine natural products extract library, we identified several fractions with inhibitory activity toward Leishmania major alanyl-tRNA synthetase (AlaRS) but no activity against the human homolog. These marine natural products extracts showed cross-reactivity towards Trypanosoma cruzi AlaRS indicating the broad-spectrum potential of our network predictions. We also identified Leishmania major threonyl-tRNA synthetase (ThrRS) inhibitors from the same library. We discuss why chemotherapies targeting multiple aaRSs should be less prone to the evolution of resistance than monotherapeutic or synergistic combination chemotherapies targeting only one aaRS.

59 BASIC BIOLOGICAL SCIENCES↗

Unsupervised learning from three-component accelerometer data to monitor the spatiotemporal evolution of meso-scale hydraulic fractures

Enhanced geothermal systems can provide a substantial share of the global energy demand. There exist several hurdles in the engineering implementations of such geothermal systems. One such hurdle is the accurate monitoring of the fracture networks created in subsurface through hydraulic stimulation of these systems. Micro seismicity associated with the stimulation is the primary means to locate the event hypocenters for estimating the stimulated rock volume. Existing methods for location the hypocenters are restricted to only the highest amplitude impulsive signals that are simultaneously detected on several sensors. Consequently, a large portion (usually ~99%) of the measurements are left unused. In this paper, an unsupervised manifold-approximation followed by clustering of 3-component accelerometer data is used to analyze the seismicity recorded on a monitoring well. With this method, a larger portion of the measured signal is used for the monitoring of the hydraulic fracture network. We analyze the EGS Collab experiment 1 microseismic data, recorded at the Sanford Underground Research Facility, South Dakota. Using the data from a single three-component accelerometer, the polarization features viz. Azimuth, incidence, rectilinearity, and planarity are used as inputs for the unsupervised manifold approximation followed by clustering. Our study shows that density-based clusters in the projected 3D space correspond to distinct types of hydraulically fractured zones around the injection point. Finally, we show that the temporal evolution of these clusters can be used to track fracture creation and propagation.

58 GEOSCIENCES↗

Correlated Ion Transport Governed by Dynamic Local Structure in High Concentration and Localized High Concentration Electrolytes

Understanding the dynamics of cluster formation and network percolation provides the mechanistic link between microscopic solvation structure and transport in concentrated electrolytes, including localized high-concentration electrolytes (LHCEs). Although recent studies have shown LHCEs to form micelle-like aggregates at specific compositions, a quantitative understanding of how solvation structures and transport properties depend on salt–solvent–diluent ratios remains limited. Here, we integrate molecular dynamics with Onsager transport analyses to chart the evolution of solvation microstructure and associated ionic transport in LiFSI/DMC/TTE, achieving good agreement with experimental conductivities across composition. We show that micelle formation arises from a dynamic instability of the cation–anion network, and that network percolation is the primary determinant of conductivity. Two compositional thresholds emerge: A critical network concentration (CNC) and a critical micelle concentration (CMC) that delineate transitions from extended percolating networks to micelle-like clusters and then to fragments. These structural transitions rationalize the nonintuitive conductivity decrease at intermediate dilution despite monotonically decreasing viscosity and provide composition-level design rules for LHCEs.

Mohanakrishnan, Rohith Srinivaas [University of Ca↗

Rapid evolution of a jet streak circulation in a pre-convective environment

An analysis of the April 10, 1979 Red River Valley severe weather outbreak, using a three-hourly rawinsonde network, indicates that the preconvection environment is influenced by upper-level and lower-level tropospheric jet streaks (ULJs and LLJs) that act to destabilize the atmosphere, and contribute to low-level heat and moisture transports and convergence that act to initiate the storm system. Transformation of an indirect circulation noted within the exit region of the ULJ at 1200 and 1500 GMT is observed within a six-hour period. Dramatic changes are found in the jet streak circulations over a short period of time as the system deviates from that approximated by the geostrophic momentum approximation, and these deviations suggest that adjustments asssociated with ULJs in this case could not be resolved using a simplified two-dimensional approach.

Kocin, P. J.↗

Phase-Field Methods for Structure Evolution in Sheared Multiphase Systems

A homogeneous disordered phase separates into ordered structures when quenched into a broken-symmetry phase. The competition of broken-symmetry phases to select an equilibrium state may be studied in terms of coarse-grained order parameters described by a suitable Landau free-energy function. A network of equilibrium-phase domains develops on quenching and coarsens with time with a topology that may be controlled by shear. We use three-dimensional simulations, in which time-dependent models for conserved-order parameters coupled to Navier-Stokes fluid models are solved, to investigate the evolution of such domains, e.g. spinodal decompositions of polymeric materials under shear. The numerical problems are formidable because of the strong nonlinearities inherent in the coupled model, and these are amongst the first 3D calculations undertaken. In linear shear fields we find stable nanostrings, also recently seen in experiments. The affinity of the ordered phases to boundaries plays a role in the form of the structures that develop, with stacked plate-like phase distributions emerging under certain conditions. Such methods appear quite promising for design and analysis of multiphase and complex fluid formulations. The behavior of foams in such conditions is of particular interest in microgravity environments. Additional information can be found in the original extended abstract.

Badalassi, Vittorio↗