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DOE OSTI2020

ELSI — An open infrastructure for electronic structure solvers

Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1998

Observation and Modeling of the Solar Transition Region: A Quasi-Static Loops Model with Implications for Heating the Lower Transition Region - 1

We report on observations of the solar atmosphere in several extreme ultraviolet and far-ultraviolet bandpasses obtained by the Multi-Spectral Solar Telescope Array, a rocket borne spectroheliograph, on flights in 1987, 1991, and 1994, spanning the last solar maximum. Quiet sun emission observed in the 171 A - 175 A bandpass, which includes lines of 0Ov, O vi, Fe ix, and Fe x, has been analyzed to test models of the temperatures and geometries of the structures responsible for this emission. Analyses of intensity variations above the solar limb reveal scale heights consistent with a quiet sun plasma temperature of 500 000 K less than or equal to T(sub e) less than or equal to 800 000 K. Intensity modulations in the quiet sun are observed to occur on a scale comparable to the supergranular scale. The structures responsible for the quiet sun EUV emission are modeled as small quasi-static loops. We find that the emission predicted by loop models with maximum temperatures between 700 000 K and 900 000 K are consistent with our observations. We also present a preliminary comparison of the predictions of our models with observations of diagnostic spectral line ratios obtained from previous observers. We discuss the implications a distribution of loops of the type we model here would have for heating the lower transition region. Finally, in fight of the models we calculate here, we briefly review the current state of knowledge concerning the contributions thermal conduction from coronal (T(sub e) greater than or equal to 10(exp 6) K) and upper transition region (10(exp 5) K less than T(sub e) less than 10(esp 6) K) structures make to lower transition region emission. We argue that the evidence which has lead many authors to conclude that the interface of hotter and cooler plasmas makes a negligible contribution to lower transition region emission is much less compelling in light of recent observations and analyses. We further argue that it is the interface of chromospheric material with structures such as loops that have sub-coronal peak temperatures (i.e. less than 900 000 K) that makes the dominant contribution to lower transition region emission in the quiet sun.

Oluseyi, Hakeem M.↗

NASA NTRS1996

Was the MSSTA 2 mission successful?

The Multi-Spectral Solar Telescope Array (MSSTA) is a rocket borne solar observatory designed to address a wide range of scientific questions relating to two aspects of the structure and dynamics of the solar atmosphere: (1) The heating and dynamics of chromospheric and coronal structures including spicules, coronal loops, bright points, and planes; and the role of the fine scale structure of the chromospheric network in the transport of mass and energy between these structures, and (2) The large scale structures of the corona, including the interface of prominences and filaments with material at coronal temperatures, the transition region structure of coronal holes and plumes, and their relationship to the solar wind. In order to address these fundamental scientific problems, the observational objective of the MSSTA is to obtain a set of high resolution spectroheliograms with the following properties: (1) Sufficiently broad spectral coverage and accurate photometry to allow modeling of structures covering the full range of temperatures observed in non-flaring chromosphere/corona, 10(exp 4) K to 10(exp 7) K; (2) Sufficient spectral resolution (lambda / delta lambda approx. 30-100) in each spectroheliogram to allow isolation of the emission from lines excited over a narrow range of temperatures; (3) To address objective (a), spatial resolution sufficient to resolve structures on the sun on a scale of 100-200 km (0.1-0.3 arc seconds); to address objective (b), images of the full disk and inner corona with resolution at least 1.0 arc second, and high sensitivity images of the extended corona (to approx. 3-4 solar radii above the limb) with resolution of approx. 3 arc seconds; for both objectives (c), direct measurements of the coronal magnetic field. (4) To access the role of non-thermal phenomena in the heating and dynamics of the chromosphere/corona interface, high resolution (lambda / delta lambda greater than 1000) spectroheliograms with spatial resolution of 1-3 arc seconds.

Spencer, Dwight C.↗

DOE OSTI2024

Molecular-Resolution Electron Imaging of Defects and Dynamics at the Ice-Water Interface

Water crystallization into hexagonal ice (type I h ) is one of the most critical processes relevant to the Earth’s environment and human activities. However, despite recent breakthroughs in imaging non-equilibrium condensed ice structures, the ice-water interface has never been imaged at a molecular resolution. This is primarily due to the low stability of the hydrogen bonds in ice under high-resolution microscopy conditions and a lack of methods to prepare compatible samples. Here, this presentation describes the first molecular-resolution imaging of ice crystallized from liquid water and the ice-water interface using high-resolution transmission electron microscopy (HRTEM). By encapsulating deionized (DI) water between two amorphous carbon (a-C) TEM grids and subsequently freezing it with liquid N 2 on a cryo sample stage, we generated two types of ice: non-equilibrium, condensed ice from the atmosphere and encapsulated ice from the DI water (Fig. 1A). Condensed ice usually shows irregular, spherulitic shapes (Fig. 1B). Selected area electron diffraction (SAED) shows that they are a mixture of cubic and hexagonal crystals (Fig. 1C). On the contrary, encapsulated ice forms thin films that contain large-area single-crystalline regions of hexagonal ice oriented along the [0001] zone axis (Fig. 1D). Differential electron energy-loss spectroscopy (EELS) confirmed the high purity of the encapsulated ice free from organic contaminations that are common in other encapsulation methods for HRTEM such as graphene liquid cells. These single-crystalline areas are robust under the electron beam up to ~100 e/Å 2 s. Aberration-corrected HRTEM imaging in these areas achieved a line resolution of ~1.3 Å (Fig. 1E and F). This platform allows us to study near-equilibrium ice structures and dynamics at an unprecedented spatial resolution (Fig. 2). For example, we discovered subdomain-rich regions near the defective crystal edges despite the structure appearing single-crystalline according to diffraction criteria. These subdomains connect via low-angle grain boundaries with flat energy landscapes as a function of tilt angles (according to simulations), showing the high tolerance of ice to defect structures. When we tuned the sample temperature and electron flux rate, we observed radiolysis-controlled bubble generation and dissolution in ice single crystals near a steady state of bubble dynamics. Furthermore, rich beam-induced melting and recrystallization dynamics were observed at the ice-water interface with lattice resolution. These data represent the first observation of the ice-water phase transformation at the sub-nanometer level. In summary, the methods developed in this work enabled molecular-resolution observations of ice and the ice-water interface and shed light on the microstructures and phase transformation pathways. Finer control on the temperature, electron irradiation profile, and imaging detector could eventually lead to real-time observation of ice nucleation in water and address long-standing questions in the nucleation pathways.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Nanostructured ligament and fiber Al–doped Li 7 La 3 Zr 2 O 12 scaffolds to mediate cathode-electrolyte interface chemistry

In this study, scaffold structures of electrospun aluminum–substituted lithium lanthanum zirconate Li 7 La 3 Zr 2 O 12 (Al-LLZO) were synthesized and used as an additive in a LiNi 0.6 Mn 0.2 Co 0.2 O 2 composite cathode. The scaffolds were crystalized in the cubic phase after calcination at 700 °C. The Al-LLZO scaffold morphology was dependent on the precursor formulation (aqueous and dimethylformamide. The aqueous precursors resulted in scaffolds of densely coalesced ligaments, whereas the dimethylformamide precursors resulted in high–aspect ratio nanofiber scaffolds. The long-term cycling stability and rate performance of the cells were found to depend on the Al-LLZO scaffold morphology. The uniformly dispersed Al-LLZO fibers resulted in a more stable cathode electrolyte interface formation through the reduced decomposition of the LiPF 6 salt during cycling, resulting in a better high-rate and long-term cycling performance.

25 ENERGY STORAGE↗

NASA NTRS1991

Design considerations of PSR moderate focus-mission structure

A supporting space-frame has been designed for the segmented panels, secondary reflector, control system, and interface hardware of a near-term Precision Segmented Reflector (PSR) telescope. In addition to meeting areal mass density, vibration frequency, thermal expansion, positioning accuracy, and interface attachment design goals, the PSR structure must withstand Atlas launch loads. Analyses have been conducted of the optical pointing-related structural performance of the Moderate Focus Mission Structure (MFMS), with a view to both mechanical and thermal disturbance analyses; the results indicate that the dynamic responses of the MFMS optical mirrors, due to the chopping disturbance of the secondary reflector about its center-of-mass, are within maintenance sensor requirements.

Shih, Choon-Foo↗

DOE OSTI2022

Strong Structural and Electronic Coupling in Metavalent PbS Moiré Superlattices

Moiré superlattices are twisted bilayer materials in which the tunable interlayer quantum confinement offers access to new physics and novel device functionalities. Previously, moiré superlattices were built exclusively using materials with weak van der Waals interactions, and synthesizing moiré superlattices with strong interlayer chemical bonding was considered to be impractical. Here, in this study, using lead sulfide (PbS) as an example, we report a strategy for synthesizing moiré superlattices coupled by strong chemical bonding. We use water-soluble ligands as a removable template to obtain free-standing ultrathin PbS nanosheets and assemble them into direct-contact bilayers with various twist angles. Atomic-resolution imaging shows the moiré periodic structural reconstruction at the superlattice interface due to the strong metavalent coupling. Electron energy loss spectroscopy and theoretical calculations collectively reveal the twist-angle-dependent electronic structure, especially the emergent separation of flat bands at small twist angles. The localized states of flat bands are similar to well-arranged quantum dots, promising an application in devices. This study opens a new door to the exploration of deep energy modulations within moiré superlattices alternative to van der Waals twistronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Understanding the Impacts of Support–Polymer Interactions on the Dynamics of Poly(ethyleneimine) Confined in Mesoporous SBA-15

Supported amines are a promising class of CO 2 sorbents offering large uptake capacities and fast uptake rates. Additionally, among supported amines, poly(ethyleneimine) (PEI) physically impregnated in the mesopores of SBA-15 silica is widely used. Within these composite materials, the chain dynamics and morphologies of PEI strongly influence the CO 2 capture performance, yet little is known about chain and macromolecule mobility in confined pores. Here, we probe the impact of the support–PEI interactions on the dynamics and structures of PEI at the support interface and the corresponding impact on CO 2 uptake performance, which yields critical structure–property relationships. The pore walls of the support are grafted with organosilanes with different chemical end groups to differentiate interaction modes (spanning from strong attraction to repulsion) between the pore surface and PEI. Combinations of techniques, such as quasi-elastic neutron scattering (QENS), 1 H T 1 –T 2 relaxation correlation solid-state NMR, and molecular dynamics (MD) simulations, are used to comprehensively assess the physical properties of confined PEI. We hypothesized that PEI would have faster dynamics when subjected to less attractive or repulsive interactions. However, we discover that complex interfacial interactions resulted in complex structure–property relationships. Indeed, both the chain conformation of the surface-grafted chains and of the PEI around the surface influenced the chain mobility and CO 2 uptake performance. By coupling knowledge of the dynamics and distributions of PEI with CO 2 sorption performance and other characteristics, we determine that the macroscopic structures of the hybrid materials dictate the first rapid CO 2 uptake, and the rate of CO 2 sorption during the subsequent gradual uptake stage is determined by PEI chain motions that promote diffusive jumps of CO 2 through PEI-packed domains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Intrinsic exchange biased anomalous Hall effect in an uncompensated antiferromagnet MnBi 2 Te 4

Achieving spin-pinning at the interface of hetero-bilayer ferromagnet/antiferromagnet structures in conventional exchange bias systems can be challenging due to difficulties in interface control and the weakening of spin-pinning caused by poor interface quality. In this work, we propose an alternative approach to stabilize the exchange interaction at the interface of an uncompensated antiferromagnet by utilizing a gradient of interlayer exchange coupling. We demonstrate this exchange interaction through a designed field training protocol in the odd-layer topological antiferromagnet MnBi 2 Te 4 . Our results reveal a remarkable field-trained exchange bias of up to ~ 400 mT, which exhibits high repeatability and can be easily reset by a large training field. Notably, this field-trained exchange bias effect persists even with zero-field initialization, presenting a stark contrast to the traditional field-cooled exchange bias. The highly tunable exchange bias observed in this single antiferromagnet compound, without the need for an additional magnetic layer, provides valuable insight into the exchange interaction mechanism. These findings pave the way for the systematic design of topological antiferromagnetic spintronics.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Interface states and internal photoemission in p-type GaAs metal-oxide-semiconductor surfaces

An interface photodischarge study of p-type GaAs metal-oxide-semiconductor (MOS) structures revealed the presence of deep interface states and shallow donors and acceptors which were previously observed in n-type GaAs MOS through sub-band-gap photoionization transitions. For higher photon energies, internal photoemission was observed, i.e., injection of electrons to the conduction band of the oxide from either the metal (Au) or from the GaAs valence band; the threshold energies were found to be 3.25 and 3.7 + or - 0.1 eV, respectively. The measured photoemission current exhibited a thermal activation energy of about 0.06 eV, which is consistent with a hopping mechanism of electron transport in the oxide.

Kashkarov, P. K.↗

NASA NTRS1993

Three-dimensional numerical simulation of gradual opening in a wave rotor passage

The evolution of the contact interface and the propagation of compression waves inside a single wave rotor passage gradually opening to and traversing an inlet port is studied numerically using an inviscid formulation of the governing equations. Insights into the response of the interface and kinematics of the flow field to various opening times are given. Since the opening time is inversely proportional to the rotational speed of the rotor, the effects of passage rotation such as centripetal and Coriolis accelerations are intrinsically coupled to the gradual opening process. Certain three-dimensional features associated with the gradual opening process as a result of centripetal and Coriolis accelerations are illustrated. For the range of opening times or rotational speeds considered, a portion of the interface behaves like a vortex sheet that can degenerate into a complex interfacial structure. The vortices produced along the interface can serve as a stirring mechanism to promote local mixing. Coriolis and centripetal accelerations can introduce three dimensional effects such as interfacial distortions in meridional planes and spanwise migration of fluid elements.

Larosiliere, Louis M.↗

NASA NTRS1993

Three-dimensional numerical simulation of gradual opening in a wave rotor passage

Larosiliere, Louis M.↗

NASA NTRS1997

A survey of the chemical properties of the M17 and Cepheus A cloud cores

We present the results of a systematic survey of the chemical properties of two giant molecular cloud (GMC) cores in M17 and Cepheus A. In all, we have mapped the emission from 32 molecular transitions of 13 molecules and seven isotopic variants over a 4' x 5' region in each core. Each map includes known sites of massive star formation, as well as the more extended quiescent material. In M17 most molecules have emission peaks away from the H II region/molecular cloud interface, while two species, HC3N and CH3C2H, deviate from this structure with sharp maxima closer to this interface. In Cepheus A the core is influenced by a compact high-velocity molecular outflow and a more extended low-velocity flow. The molecular emission distributions in this source are generally quite similar, with most molecules peaking near the center of the core to the east of the compact H II region HW 2. A few molecules, SO, CH3OH, H13CN, and C18O, have more extended emission. Only two molecules, CO and HCO+, appear to trace the high- and low-velocity outflows; all other species are tracing the quiescent core. We have used the results of previous studies of the density and temperature of the dense gas in the same cloud cores to derive accurate abundances relative to CO for several positions in each core. The principal result is that the chemical composition of all the cores we have surveyed (which include OMC-1 as well as M17 and Cepheus A) show remarkable similarity, both within a given core and among the cores. This suggests that the chemical processes are similar in quiescent GMC core material. In M17 the lack of variation of molecular abundances is remarkable because the radiation field and the gas temperature are known to vary appreciably throughout the surveyed region, suggesting that the bulk of the emission arises from gas that is well shielded from radiation.

Non-NASA Center↗

NASA NTRS1997

Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study

The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the surface adsorbed state. Scattering calculations of ethanol molecules from a gas phase thermal distribution indicate that the mass accommodation coefficient is 0.98, and the molecules become thermalized within 10 ps of striking the interface. It was determined that the formation of the solvation structure around the ethanol molecule at the interface is not the rate-determining step in its uptake into water droplets. The motion of an ethanol molecule in a water lamella was followed for 30 ns. The time evolution of the probability distribution of finding an ethanol molecule that was initially located at the interface is very well described by the diffusion equation on the free energy surface.

NASA Discipline Exobiology↗

NASA NTRS2014

Extravehicular Activity Asteroid Exploration and Sample Collection Capability

NASA's Asteroid Redirect Crewed Mission (ARCM) is challenged with primary mission objectives of demonstrating deep space Extravehicular Activity (EVA) and tools, and obtaining asteroid samples to return to Earth for further study. Although the Modified Advanced Crew Escape Suit (MACES) is used for the EVAs, it has limited mobility which increases fatigue and decreases the crews' capability to perform EVA tasks. Furthermore, previous Shuttle and International Space Station (ISS) spacewalks have benefited from EVA interfaces which have been designed and manufactured on Earth. Rigid structurally mounted handrails, and tools with customized interfaces and restraints optimize EVA performance. For ARCM, some vehicle interfaces and tools can leverage heritage designs and experience. However, when the crew ventures onto an asteroid capture bag to explore the asteroid and collect rock samples, EVA complexity increases due to the uncertainty of the asteroid properties. The variability of rock size, shape and composition, as well as bunching of the fabric bag will complicate EVA translation, tool restraint and body stabilization. The unknown asteroid hardness and brittleness will complicate tool use. The rock surface will introduce added safety concerns for cut gloves and debris control. Feasible solutions to meet ARCM EVA objectives were identified using experience gained during Apollo, Shuttle, and ISS EVAs, terrestrial mountaineering practices, NASA Extreme Environment Mission Operations (NEEMO) 16 mission, and during Neutral Buoyancy Laboratory testing in the MACES suit. The proposed concept utilizes expandable booms and integrated features of the asteroid capture bag to position and restrain the crew at the asteroid worksite. These methods enable the capability to perform both finesse, and high load tasks necessary to collect samples for scientific characterization of the asteroid. This paper will explore the design trade space and options that were examined for EVA, the overall concept for the EVAs including translation paths and body restraint methods, potential tools used to extract the samples, design implications for the Asteroid Redirect Vehicle (ARV) for EVA, the results of early development testing of potential EVA tasks, and extensibility of the EVA architecture to NASA's exploration missions.

Scoville, Zebulon↗

NASA NTRS2014

Extravehicular Activity Asteroid Exploration and Sample Collection Capability

One of the challenging primary objectives associated with NASA's Asteroid Redirect Crewed Mission (ARCM) is to demonstrate deep space Extravehicular Activity (EVA) and tools and to obtain asteroid samples to return to Earth for further study. Prior Shuttle and International Space Station (ISS) spacewalks have benefited from engineered EVA interfaces which have been designed and manufactured on Earth. Rigid structurally mounted handrails, and tools with customized interfaces and restraints optimize EVA performance. For ARCM, EVA complexity increases due to the uncertainty of the asteroid properties. The variability of rock size, shape and composition, as well as behavior of the asteroid capture mechanism will complicate EVA translation, tool restraint, and body stabilization. The unknown asteroid hardness and brittleness will complicate tool use. The rock surface will introduce added safety concerns for cut gloves and debris control. Feasible solutions to meet ARCM EVA objectives were identified using experience gained during Apollo, Shuttle, and ISS EVAs, terrestrial mountaineering practices, NASA Extreme Environment Mission Operations (NEEMO) 16 mission, and during Neutral Buoyancy Laboratory testing in the Modified Advanced Crew Escape Suit (MACES) suit. This paper will summarize the overall operational concepts for conducting EVAs for the ARCM mission including translation paths and body restraint methods, potential tools used to extract the samples, design implications for the Asteroid Redirect Vehicle (ARV) for EVA, and the results of early development testing of potential EVA tasks.

Sipila, Stephanie A.↗

NASA NTRS2014

Extravehicular Activity Asteroid Exploration and Sample Collection Capability

Sipila, Stephanie A.↗

DOE OSTI2026

Dual Context: Leveraging Structured Application Context for Code Generation and Runtime Feature Activation via Chat Interfaces

Integrating artificial intelligence (AI) capabilities into software applications typically involves two common paths. For developers, AI assists in generating and documenting source code and other related software engineering efforts. For users, AI assists them through question-and-answer exchanges via chatbots. Both approaches have their value, but neither effectively leverages the modularity of component-based architectures that modern web application frameworks offer. We implement a proof of concept within a centralized suite of applications used for the Atmospheric Radiation Measurement (ARM) Data Center Operational Tools, where we introduce a third integration path through the ARM Context Engine (ACE). ACE is a context driven system that uses structured contextual specifications to enable Large Language Models (LLMs) to render interactive and feature-rich user interface (UI) components directly within chat responses, alongside or in place of conventional text outputs. These specifications serve two important purposes across what we call code context and UI context. Code context provides AI-assisted development tools with structured application knowledge beyond raw code, including component relationships, architectural patterns and schematic information, enabling the generation of consistent, well-structured code. UI context defines the rules for enabling and rendering component features at runtime based on the user's natural language input, allowing end users to activate capabilities such as data export, filtering, and pagination within chat responses, without requiring code changes or redeployment. We demonstrate, through a comparative evaluation against general-purpose AI chatbots, that context-driven component rendering provides interactive capabilities that text-based responses cannot replicate, including deterministic component behavior, application-consistent design language, and on-demand feature activation. A development effort comparison further shows that features that traditionally require multi-step development cycles can be activated with a single naturallanguage request. In this ongoing work, we present ACE as an emerging approach to AI integration that positions modular, well-documented software architecture as the foundation for AI-ready applications. ACE treats context as a shared resource across both development and user-facing AI, bringing cohesion to conventionally disconnected efforts, bridging developer tooling and end-user capabilities within a single framework.

Tadimeti, Vijay [ORNL]↗