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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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DOE OSTI2017

Metallic surface states in elemental electrides

Recent high-pressure studies have uncovered an alternative class of materials, insulating electride phases created by compression of simple metals. These exotic insulating phases develop an unusual electronic structure: the valence electrons move away from the nuclei and condense at interstitial sites, thereby acquiring the role of atomic anions or even molecules. In this work, we show that they are also topological phases as they exhibit a wide diversity of metallic surface states (SSs) that are controlled by the bulk electronic structure. The electronic reconstruction occurs that involves charge transfer between the surfaces of opposite polarity making both of them metallic, resembling the appearance of the two-dimensional gas at the renowned SrTiO 3 /LaAlO 3 interface. Remarkably, these materials thus embody seemingly disparate physical concepts—chemical electron localization, topological control of bulk-surface conductivity, and the two-dimensional electron gas. Such metallic SSs could be probed by direct electrical resistance or by standard photoemission measurements on recovery to ambient conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Ambient Noise Attenuation Tomography Reveals an Asymmetric Damage Zone Across San Jacinto Fault Near Anza, California

Here, we perform seismic attenuation tomography of the shallow structure for the San Jacinto Fault in the Ramona Reservation of southern California. The study uses ambient seismic noise recorded by a linear array of 65 3-C sensors across the fault. We extract amplitude decay information, with uncertainty, from noise interferometry functions. To account for strong heterogeneities in the complex shallow fault zone structure, we apply a frequency-dependent amplitude correction for focusing/defocusing effects using inverted phase velocity maps obtained by solving the transport equation. We then estimate the attenuation structure based on the linear station-triplet method for both Love and Rayleigh waves. The attenuation tomography indicates strong attenuation correlated with known San Jacinto Fault surface traces. The Love wave attenuation tomography reveals an asymmetric damage zone that exists primarily on the fault side with faster seismic velocity, consistent with earthquake ruptures on a fault bimaterial interface with preferred propagation direction to the northwest.

58 GEOSCIENCES↗

DOE OSTI2024

Performance on HPC Platforms Is Possible Without C++

Computing at large scales has become extremely challenging due to increasing heterogeneity in both hardware and software. More and more scientific workflows must tackle a range of scales and use machine learning and AI intertwined with more traditional numerical modeling methods, placing more demands on computational platforms. These constraints indicate a need to fundamentally rethink the way computational science is done and the tools that are needed to enable these complex workflows. The current set of C++-based solutions may not suffice, and relying exclusively upon C++ may not be the best option, especially because several newer languages and boutique solutions offer more robust design features to tackle the challenges of heterogeneity. In June 2023, we held a mini symposium that explored the use of newer languages and heterogeneity solutions that are not tied to C++ and that offer options beyond template metaprogramming and Parallel. For for performance and portability. In conclusion, we describe some of the presentations and discussion from the mini symposium in this article.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Coupling Noah-Multiparameterization land-surface Model with Energy Research and Forecasting Model

The Energy Research and Forecasting (ERF) model is a high-performance atmospheric model built on the AMReX adaptive mesh refinement (AMR) framework, enabling efficient simulations on heterogeneous computing platforms that combine multicore processors with hardware accelerators. To support land–atmosphere interactions within ERF’s AMR-based environment, a land-surface model must be capable of operating directly on hierarchically refined meshes. In this work, we present a methodology for coupling the Fortran-based Noah-Multiparameterization (Noah-MP) land-surface model with ERF’s C++ codebase. Rather than rewriting Noah-MP, we construct a Fortran–C interoperability layer using CodeScribe, a tool that leverages large language models (LLMs) to automate the generation of interface code. CodeScribe applies structured prompting techniques to generate bindings that support efficient data exchange and function calls between ERF and Noah-MP. The coupling framework also incorporates AMR-aware data handling strategies, allowing NoahMP to operate seamlessly within ERF’s hierarchical mesh structure. This work provides a structured approach for integrating legacy Fortran models into modern C++-based modeling systems using LLM-assisted code generation.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1991

Accessing files in an Internet: The Jade file system

Jade is a new distribution file system that provides a uniform way to name and access files in an internet environment. It makes two important contributions. First, Jade is a logical system that integrates a heterogeneous collection of existing file systems, where heterogeneous means that the underlying file systems support different file access protocols. Jade is designed under the restriction that the underlying file system may not be modified. Second, rather than providing a global name space, Jade permits each user to define a private name space. These private name spaces support two novel features: they allow multiple file systems to be mounted under one directory, and they allow one logical name space to mount other logical name spaces. A prototype of the Jade File System was implemented on Sun Workstations running Unix. It consists of interfaces to the Unix file system, the Sun Network File System, the Andrew File System, and FTP. This paper motivates Jade's design, highlights several aspects of its implementation, and illustrates applications that can take advantage of its features.

Peterson, Larry L.↗

NASA NTRS1993

Accessing files in an internet - The Jade file system

Rao, Herman C.↗

NASA NTRS1996

Parallelization of Rocket Engine System Software (Press)

The main goal is to assess parallelization requirements for the Rocket Engine Numeric Simulator (RENS) project which, aside from gathering information on liquid-propelled rocket engines and setting forth requirements, involve a large FORTRAN based package at NASA Lewis Research Center and TDK software developed by SUBR/UWF. The ultimate aim is to develop, test, integrate, and suitably deploy a family of software packages on various aspects and facets of rocket engines using liquid-propellants. At present, all project efforts by the funding agency, NASA Lewis Research Center, and the HBCU participants are disseminated over the internet using world wide web home pages. Considering obviously expensive methods of actual field trails, the benefits of software simulators are potentially enormous. When realized, these benefits will be analogous to those provided by numerous CAD/CAM packages and flight-training simulators. According to the overall task assignments, Hampton University's role is to collect all available software, place them in a common format, assess and evaluate, define interfaces, and provide integration. Most importantly, the HU's mission is to see to it that the real-time performance is assured. This involves source code translations, porting, and distribution. The porting will be done in two phases: First, place all software on Cray XMP platform using FORTRAN. After testing and evaluation on the Cray X-MP, the code will be translated to C + + and ported to the parallel nCUBE platform. At present, we are evaluating another option of distributed processing over local area networks using Sun NFS, Ethernet, TCP/IP. Considering the heterogeneous nature of the present software (e.g., first started as an expert system using LISP machines) which now involve FORTRAN code, the effort is expected to be quite challenging.

Cezzar, Ruknet↗

DOE OSTI2025

A Universal Model of Cation Effects in Electrocatalysis

Electrolyte cations are conventionally viewed as inert spectators in electrocatalysis. However, a wealth of observations show that catalytic rates are often highly sensitive to cation identity. Despite their prevalence, these cation effects have resisted a unified mechanistic explanation, with different physical phenomena implicated across reaction chemistries, catalyst compositions, and choice of solvent. In this perspective, we describe a general framework for understanding cation effects in electrocatalysis based on electrostatics. We argue that cations influence reaction rates by modifying the strength of the electric field present at the catalyst surface, which alters the energetics of adsorbed intermediates and transition states according to their dipole moments and polarizabilities. The magnitude of this field depends on how cations arrange at the electrode surface, controlled by their size, shape, solvation, and packing efficiency. Cations that can arrange more densely result in a steeper potential drop at the electrode surface and consequently a stronger electric field. Our model further identifies two criteria for observing cation effects: (1) the operating potential must be negative of the electrode’s potential of zero total charge, ensuring that cations accumulate at the interface, and (2) the energetics of the kinetically relevant elementary step must be field sensitive. This framework reconciles previously inconsistent trends, including why cation effects appear only for some catalysts, why reaction selectivity is sensitive to cation identity, and why activity can increase with cation size on certain metals but decrease on others. Supported by kinetic measurements, spectroscopy, and atomistic simulations, the model provides both conceptual value for building intuition about catalysis at charged interfaces and predictive value for anticipating trends for new reactions, catalysts, and electrolytes. We conclude by highlighting the importance of electric fields across electrochemical, thermochemical, and biological catalysis and propose that considering the electrostatic environment around active sites offers new opportunities for improving activity and selectivity.

cation effects↗

DOE OSTI2019

Edge-Enhanced Oxygen Evolution Reactivity at Ultrathin, Au-Supported Fe 2 O 3 Electrocatalysts

Transition metal oxides have gained attention as promising oxygen evolution reaction (OER) electrocatalysts in alkaline electrolytes, but heterogeneities in typical catalyst samples often obscure key structure–property relationships that are essential for developing higher performance materials. Here, we have combined ultrahigh vacuum surface science techniques, electrochemical measurements, and density functional theory (DFT) to quantify structure-dependent OER activity in a series of well-defined electrocatalysts. We describe a direct correlation between the population of Fe edge-site atoms and the OER activity of ultrathin Fe 2 O 3 nanostructures (~0.5 nm apparent height) grown on Au(111) substrates. Hydroxylated Fe atoms residing at edge-sites along the catalyst/support interface were spectroscopically identified as key reaction centers, and these Fe edge-site atoms were estimated to produce OER turnover frequencies approximately 150 times higher than that of Fe atoms on the catalyst surface at an applied potential of 1.8 V vs the reversible hydrogen electrode. Impressively, ultrathin Fe 2 O 3 /Au nanostructures with a high density of catalytically active Fe edge-site atoms outperformed an ultrathin IrOx/Au catalyst at moderate overpotentials. DFT calculations revealed more favorable OER at edge sites along the Fe 2 O 3 /Au interface, with lower predicted overpotentials due to beneficial modification of intermediate binding. Our results demonstrate how a combination of surface science, electrochemistry, and computational modeling can be used to identify key structure–property relationships in a well-defined electrocatalytic system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Evenly spaced columns in the Bishop Tuff (California, USA) as relicts of hydrothermal cooling

A few square kilometers of the Bishop Tuff in eastern California (USA) have evenly spaced columns that are more resistant to erosion than the surrounding tuff owing to the precipitation of mordenite, a low-temperature (100-130 °C) zeolite. We hypothesize that the columns are a result of instabilities at the liquid water and steam interface as cold water seeped into the still-cooling Bishop Tuff. We use two methods to quantitatively assess this hypothesis. First, scaling shows which hydrodynamic instabilities exist in the system. Second, to account for the effects of multiphase flow, latent heat, and the finite amplitude and temporal evolution of these instabilities we use two-dimensional numerical models of liquid water infiltrating hot tuff. These tests highlight several features of boiling hydrothermal systems. (1) The geometry of at least some convection appears to be broadly captured by linear stability theory that neglects reactive transport, heterogeneity of the host rock, and the finite amplitude of instabilities. (2) Slopes > 10% set the wavelength of convection, meaning that these columns formed somewhere with relatively gentle topography. (3) For permeabilities of > 10 -13 m 2 , the wavelength of the instability changes through time, slowing infiltration, while for permeabilities < 10 -15 m 2 , cooling is dominated by conduction. The spacing and stability of columns increase with higher vertical permeability and decrease with higher horizontal permeability. These columns are a rare window into hydrothermal processes that may be widespread.

58 GEOSCIENCES↗

DOE OSTI2018

Preferential flow systems amended with biogeochemical components: imaging of a two-dimensional study

The vadose zone is a highly interactive heterogeneous system through which water enters the subsurface system by infiltration. This paper details the effects of simulated plant exudate and soil component solutions upon unstable flow patterns in a porous medium (ASTM silica sand; US Silica, Ottawa, IL, USA) through the use of two-dimensional tank light transmission method (LTM). The contact angle (θ) and surface tension (γ) of two simulated plant exudate solutions (i.e., oxalate and citrate) and two soil component solutions (i.e., tannic acid and Suwannee River natural organic matter, SRNOM) were analyzed to determine the liquid–gas and liquid–solid interface characteristics of each. To determine if the unstable flow formations were dependent on the type and concentration of the simulated plant exudates and soil components, the analysis of the effects of the simulated plant exudate and soil component solutions were compared to a control solution (Hoagland nutrient solution with 0.01 M NaCl). Fingering flow patterns, vertical and horizontal water saturation profiles, water saturation at the fingertips, finger dimensions and velocity, and number of fingers were obtained using the light transmission method. Significant differences in the interface properties indicated a decrease between the control and the plant exudate and soil component solutions tested; specifically, the control (θ = 64.5° and γ = 75.75mNm -1 ) samples exhibited a higher contact angle and surface tension than the low concentration of citrate (θ = 52.6° and γ = 70.8mNm -1 ). Wetting front instability and fingering flow phenomena were reported in all infiltration experiments. The results showed that the plant exudates and soil components influenced the soil infiltration as differences in finger geometries, velocities, and water saturation profiles were detected when compared to the control. Among the tested solutions and concentrations of soil components, the largest finger width (10.19cm) was generated by the lowest tannic acid solution concentration (0.1mgL -1 ), and the lowest finger width (6.00cm) was induced by the highest SRNOM concentration (10mgL -1 ). Similarly, for the plant exudate solutions, the largest finger width (8.36cm) was generated by the lowest oxalate solution concentration (0.1mgL -1 ), and the lowest finger width (6.63cm) was induced by the lowest citrate concentration (0.1mgL -1 ). The control solution produced fingers with average width of 8.30cm. Additionally, the wettability of the medium for the citrate, oxalate, and SRNOM solutions increased with an increase in concentration. Our research demonstrates that the plant exudates and soil components which are biochemical compounds produced and released in soil are capable of influencing the process of infiltration in soils. The results of this research also indicate that soil wettability, expressed as cosθ 1/2 , should be included in the scaling of the finger dimension, i.e., finger width, when using the Miller and Miller (1956) scaling theory for the scaling of flow in porous media.

58 GEOSCIENCES↗

NASA NTRS2012

Cubic Zig-Zag Enrichment of the Classical Kirchhoff Kinematics for Laminated and Sandwich Plates

A detailed anaylsis and examples are presented that show how to enrich the kinematics of classical Kirchhoff plate theory by appending them with a set of continuous piecewise-cubic functions. This analysis is used to obtain functions that contain the effects of laminate heterogeneity and asymmetry on the variations of the inplane displacements and transverse shearing stresses, for use with a {3, 0} plate theory in which these distributions are specified apriori. The functions used for the enrichment are based on the improved zig-zag plate theory presented recently by Tessler, Di Scuva, and Gherlone. With the approach presented herein, the inplane displacements are represented by a set of continuous piecewise-cubic functions, and the transverse shearing stresses and strains are represented by a set of piecewise-quadratic functions that are discontinuous at the ply interfaces.

Nemeth, Michael P.↗

NASA NTRS2001

Articulation Management for Intelligent Integration of Information

When combining data from distinct sources, there is a need to share meta-data and other knowledge about various source domains. Due to semantic inconsistencies and heterogeneity of representations, problems arise in combining multiple domains when the domains are merged. The knowledge that is irrelevant to the task of interoperation will be included, making the result unnecessarily complex. This heterogeneity problem can be eliminated by mediating the conflicts and managing the intersections of the domains. For interoperation and intelligent access to heterogeneous information, the focus is on the intersection of the knowledge, since intersection will define the required articulation rules. An algebra over domain has been proposed to use articulation rules to support disciplined manipulation of domain knowledge resources. The objective of a domain algebra is to provide the capability for interrogating many domain knowledge resources, which are largely semantically disjoint. The algebra supports formally the tasks of selecting, combining, extending, specializing, and modifying Components from a diverse set of domains. This paper presents a domain algebra and demonstrates the use of articulation rules to link declarative interfaces for Internet and enterprise applications. In particular, it discusses the articulation implementation as part of a production system capable of operating over the domain described by the IDL (interface description language) of objects registered in multiple CORBA servers.

Maluf, David A.↗

DOE OSTI2018

Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets

Hexagonal borocarbonitrides (BCN) are a class of 2D materials, which display excellent catalytic activity for water splitting.

Chakraborty, Himanshu↗

DOE OSTI2019

Modeling Hot Spot Experiments on Shocked Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine

The cover picture shows a shock-induced reaction in a porous bed of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). Our study shows compaction, reaction, and gas jetting during the initial stages of shock in the powder bed. Shock reflection at the glass window interface increases hot spot temperatures in HMX product gas in excess of 7000 K at higher impact speeds which is readily observable using pyrometry techniques. We extract a temperature histogram from simulations at discrete times, using it to calculate an effective emission spectrum and effective temperature, T eff , for comparison to data. Calculating T eff based on Planck's Law with a gray body assumption demonstrates good agreement with hot spot temperature data. The agreement with experimental results validates our mesoscale simulations as useful tools for elucidating the role of hot spot mechanisms in the shock initiation of heterogeneous explosives. Finally, more details can be found in the Full Paper by Harry Springer, Will Bassett, Sorin Bastea, Svjetlana Stekovic, and Craig Tarver on page 330 ff.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Water Structure and Properties at Hydrophilic and Hydrophobic Surfaces

The properties of water on both molecular and macroscopic surfaces critically influence a wide range of physical behaviors, with applications spanning from membrane science to catalysis to protein engineering. Yet, our current understanding of water interfacing molecular and material surfaces is incomplete, in part because measurement of water structure and molecular-scale properties challenges even the most advanced experimental characterization techniques and computational approaches. This review highlights progress in the ongoing development of tools working to answer fundamental questions on the principles that govern the interactions between water and surfaces. One outstanding and critical question is what universal molecular signatures capture the hydrophobicity of different surfaces in an operationally meaningful way, since traditional macroscopic hydrophobicity measures like contact angles fail to capture even basic properties of molecular or extended surfaces with any heterogeneity at the nanometer length scale. Resolving this grand challenge will require close interactions between state-of-the-art experiments, simulations, and theory, spanning research groups and using agreed-upon model systems, to synthesize an integrated knowledge of solvation water structure, dynamics, and thermodynamics.

catalysis (heterogeneous)↗

DOE OSTI2021

Knowledge Beacons: Web services for data harvesting of distributed biomedical knowledge

The continually expanding distributed global compendium of biomedical knowledge is diffuse, heterogeneous and huge, posing a serious challenge for biomedical researchers in knowledge harvesting: accessing, compiling, integrating and interpreting data, information and knowledge. In order to accelerate research towards effective medical treatments and optimizing health, it is critical that efficient and automated tools for identifying key research concepts and their experimentally discovered interrelationships are developed. As an activity within the feasibility phase of a project called “Translator” (https://ncats.nih.gov/translator) funded by the National Center for Advancing Translational Sciences (NCATS) to develop a biomedical science knowledge management platform, we designed a Representational State Transfer (REST) web services Application Programming Interface (API) specification, which we call a Knowledge Beacon. Knowledge Beacons provide a standardized basic API for the discovery of concepts, their relationships and associated supporting evidence from distributed online repositories of biomedical knowledge. This specification also enforces the annotation of knowledge concepts and statements to the NCATS endorsed the Biolink Model data model and semantic encoding standards (https://biolink.github.io/biolink-model/). Implementation of this API on top of diverse knowledge sources potentially enables their uniform integration behind client software which will facilitate research access and integration of biomedical knowledge.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

NASA NTRS2018

Enceladus Vent Explorer Concept

Our concept, Enceladus Vent Explorer (EVE), is a robotic pathfinder mission to enter these doors. EVE's goals are to descend into erupting conduits up to ~2 km deep, characterize the unknown interior structure of the vent-conduit system, assess the accessibility to the subsurface ocean through the vent-conduit system, potentially reach the liquid interface, and perform astrobiology and volcanology observations in the vent-conduit system. EVE sends two types of modules: Surface Module (SM) and Descent Module (DM). SM is a lander that stays on the surface, while tens of small (~3 kg, 10 cm in width and 30 cm in length) DMs separate from SM, move to a vent, and descend into it. DMs rely on a power and communication link provided by SM through a cable. As the payload volume of DM is extremely limited, each DM can carry only a single miniaturized instrument. This limitation is complemented by heterogeneity. There are several types of DMs, all of which share the common mobility system but carry different instruments. For example, a "scout DM" creates a 3-D map of the geyser system with its stereo cameras and structured light. A "sample return DM" collects particles and ice cores in the vent and deliver them to the mass spectrometer in the SM. An "in-situ science DM" carries science instruments, such as a microscopic imager and a microfluidics chip for biosignature detection. DMs are sent either sequentially or in parallel.

Enceladus↗