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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Elucidation of the physical factors that control activated transport of penetrants in chemically complex glass-forming liquids

Understanding the activated transport of penetrant or tracer atoms and molecules in condensed phases is a challenging problem in chemistry, materials science, physics, and biophysics. Many angstrom- and nanometer-scale features enter due to the highly variable shape, size, interaction, and conformational flexibility of the penetrant and matrix species, leading to a dramatic diversity of penetrant dynamics. Based on a minimalist model of a spherical penetrant in equilibrated dense matrices of hard spheres, a recent microscopic theory that relates hopping transport to local structure has predicted a novel correlation between penetrant diffusivity and the matrix thermodynamic dimensionless compressibility, S 0 ( T ) (which also quantifies the amplitude of long wavelength density fluctuations), as a consequence of a fundamental statistical mechanical relationship between structure and thermodynamics. Moreover, the penetrant activation barrier is predicted to have a factorized/multiplicative form, scaling as the product of an inverse power law of S 0 ( T ) and a linear/logarithmic function of the penetrant-to-matrix size ratio. This implies an enormous reduction in chemical complexity that is verified based solely on experimental data for diverse classes of chemically complex penetrants dissolved in molecular and polymeric liquids over a wide range of temperatures down to the kinetic glass transition. The predicted corollary that the penetrant diffusion constant decreases exponentially with inverse temperature raised to an exponent determined solely by how S 0 ( T ) decreases with cooling is also verified experimentally. Our findings are relevant to fundamental questions in glassy dynamics, self-averaging of angstrom-scale chemical features, and applications such as membrane separations, barrier coatings, drug delivery, and self-healing.

Science & Technology - Other Topics↗
NASA NTRS2000

National Space Biomedical Research Institute Annual Report

This report summarizes the activities of the National Space Biomedical Research Institute (NSBRI) during FY 2000. The NSBRI is responsible for the development of countermeasures against the deleterious effects of long-duration space flight and performs fundamental and applied space biomedical research directed towards this specific goal. Its mission is to lead a world-class, national effort in integrated, critical path space biomedical research that supports NASA's Human Exploration and Development of Space (HEDS) Strategic Plan by focusing on the enabling of long-term human presence in, development of, and exploration of space. This is accomplished by: designing, testing and validating effective countermeasures to address the biological and environmental impediments to long-term human space flight; defining the molecular, cellular, organ-level, integrated responses and mechanistic relationships that ultimately determine these impediments, where such activity fosters the development of novel countermeasures; establishing biomedical support technologies to maximize human performance in space, reduce biomedical hazards to an acceptable level, and deliver quality medical care; transferring and disseminating the biomedical advances in knowledge and technology acquired through living and working in space to the general benefit of mankind, including the treatment of patients suffering from gravity- and radiation-related conditions on Earth; and ensuring open involvement of the scientific community, industry and the public at large in the Institute's activities and fostering a robust collaboration with NASA, particularly through NASA's Lyndon B. Johnson Space Center. Attachment:Appendices (A,B,C,D,E,F,G,H,I,J,K,L,M,N,O, and P.).

Source record↗
DOE OSTI2023

Pore Pressure Diffusion and Onset of Induced Seismicity

The Raton Basin of Southern Colorado and Northern New Mexico experienced a significant increase in seismicity over the last several decades, including two M5+ earthquakes. The increase in seismicity started soon after an increase in wastewater disposal associated with coal-bed methane production. Twenty-nine wastewater injection wells have operated in the Basin, with several high-rate injectors located within a kilometer of the most seismically active regions. We developed a pore pressure model to investigate the relationship between pore pressure diffusion and onset of induced seismicity, with an emphasis on the Trinidad fault zones. Our model indicates that sufficient pore pressure increase had accumulated on the northern extent of the Trinidad fault zone to induce seismicity at the time of early-stage seismic activity. The hydrogeologic architecture of the Basin played a key role in controlling pore pressure perturbation. The basal sedimentary interval with moderately low diffusivity restricted vertical pore pressure diffusion, creating a substantial lag time between wells becoming active and the expression of perturbation in the fault zones. The spatiotemporal relationship between early-stage seismicity and wastewater injection in conjunction with modeled pore pressures suggests that the early-stage seismicity in the Raton Basin was likely triggered by pore pressure diffusion.

58 GEOSCIENCES↗
DOE OSTI2024

Computational descriptor for electrochemical currents of carbon dioxide reduction on Cu facets

Computation screening is crucial for designing efficient electrochemical catalysts for carbon dioxide (CO 2 R) reduction that produce valuable hydrocarbons and oxygenates. In this work, leveraging density functional theory calculations for the CO adsorption energy ΔE CO on seventeen Cu terminations, we discover a strong linear correlation between ΔE CO and the experimentally measured CO 2 R electrochemical currents (ACS Catal. 2022, 12, 11, 6578–6588). Examining ab initio thermodynamics of early critical intermediates CO*, COH*, and CHO*, we find that CO* → CHO* is the thermodynamically controlling step. Beyond the general CO adsorption energy that only shows a linear trend with CO 2 R activity, we show that the reaction free energy of CO* → CHO* is the descriptor for the overall CO 2 R activity for Cu facets, as it displays a volcano relationship with the experimental current. Importantly, we show that high step and kink density of the Cu terminations not only enhances CO adsorption strength but also modulates the CO* → CHO* pathway, as respectively exemplified in the (941) and (741) facets. In addition, we explain that the high activity of (741) is due to its relatively low hydrogen evolution reaction activity compared with the other Cu surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Distribution of Mn Oxidation States in Grassland Soils and Their Relationships with Soil Pores

Manganese (Mn) is known to be an active contributor to processing and cycling of soil organic carbon (C), yet the exact mechanisms behind its interactions with C are poorly understood. Plant diversity in terrestrial ecosystems drives feedback links between plant C inputs and soil pores, where the latter, in turn, impact the redox environment and Mn. This study examined associations between soil pores (>36 μm Ø) and Mn within intact soils from two grassland ecosystems, after their >6-year implementation in a replicated field experiment. In this work, we used μ-XRF imaging and XANES spectroscopy to explore spatial distribution patterns of Mn oxidation states, combined with X-ray computed microtomography and 2D zymography. A high plant diversity system (restored prairie) increased soil C and modified spatial distribution patterns of soil pores as compared to a single species system (monoculture switchgrass). In switchgrass, the abundance of oxidized and reduced Mn oxidation states varied with distance from pores consistently with anticipated O 2 diffusion, while in the soil from restored prairie, the spatial patterns suggested that biological activity played a greater role in influencing Mn distributions. Based on the findings, we propose a hypothesis that Mn transformations promote C gains in soils of high plant diversity grasslands.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Urban Green Spaces, Greenness Exposure and Species Richness in Residential Environments and Relations with Physical Activity and BMI in Portuguese Adolescents

Environmental factors play an important role in obesity-related behaviors. Evidence indicates significant associations between weight and urban green spaces in adults, but it is not clear whether this relationship applies to adolescents. Therefore, our aim was to determine the associations between urban green spaces, greenness exposure and species richness in residential environments with physical activity and body mass index. Sixty-two adolescents between 12 and 18 years of age answered a self-administered questionnaire, providing information on height, weight, age, sex and home address. Data on socioeconomic deprivation were obtained from the European Index of Deprivation for Small Portuguese Areas. Physical activity levels were assessed using accelerometers. Urban green space counts and the normalized difference vegetation index values were measured using buffers along the roads with distances of 300, 500, 1000 and 1500 m from each participant’s residence. To quantify the species richness, the species richness index was used. Linear regression models were fitted to analyze whether urban green spaces, exposure to green spaces and species richness counts for each distance were associated with physical activity and self-reported body mass index. We did not find significant associations between the independent variables and the probability of overweight or obesity. The relationship between environmental variables, adolescents’ physical activity and body weight seems to be complex and further studies may contribute to better understanding of the topic.

Melo, Juliana (ORCID:0000000301275340)↗
NASA NTRS2008

Civil Service Workforce Market Supply and the Effect on Cost Estimating Relationship (CERS) that May Effect the Productivity Factors for Future NASA Missions

The upcoming retirement of the Baby Boomers will leave a workforce age gap between the younger generation (the future NASA decision makers) and the gray beards. This paper will reflect on the average age of the workforce across NASA Centers, the Aerospace Industry and other Government Agencies, like DoD. This paper will dig into Productivity and Realization Factors and how they get applied to bi-monthly (payroll) data for true full-time equivalent (FTE) calculations that could be used at each of the NASA Centers and other business systems that are on the forefront in being implemented. This paper offers some comparative costs analysis/solutions, from simple FTE cost-estimating relationships (CERs) versus CERs for monthly time-phasing activities for small research projects that start and get completed within a government fiscal year. This paper will present the results of a parametric study investigating the cost-effectiveness of alternative performance-based CERs and how they get applied into the Center's forward pricing rate proposals (FPRP). True CERs based on the relationship of a younger aged workforce will have some effects on labor rates used in both commercial cost models and other internal home-grown cost models which may impact the productivity factors for future NASA missions.

Sterk, Steve↗
DOE OSTI2020

Active layer depth and soil properties impact specific leaf area variation and ecosystem productivity in a boreal forest

Specific leaf area (SLA, leaf area per unit dry mass) is a key canopy structural characteristic, a measure of photosynthetic capacity, and an important input into many terrestrial process models. Although many studies have examined SLA variation, relatively few data exist from high latitude, climate-sensitive permafrost regions. We measured SLA and soil and topographic properties across a boreal forest permafrost transition, in which dominant tree species changed as permafrost deepened from 54 to >150 cm over 75 m hillslope transects in Caribou-Poker Creeks Research Watershed, Alaska. We characterized both linear and threshold relationships between topographic and edaphic variables and SLA and developed a conceptual model of these relationships. We found that the depth of the soil active layer above permafrost was significantly and positively correlated with SLA for both coniferous and deciduous boreal tree species. Intraspecific SLA variation was associated with a fivefold increase in net primary production, suggesting that changes in active layer depth due to permafrost thaw could strongly influence ecosystem productivity. While this is an exploratory study to begin understanding SLA variation in a non-contiguous permafrost system, our results indicate the need for more extensive evaluation across larger spatial domains. These empirical relationships and associated uncertainty can be incorporated into ecosystem models that use dynamic traits, improving our ability to predict ecosystem-level carbon cycling responses to ongoing climate change.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2012

Satellite-based Assessment of Climate Controls on US Burned Area

Climate regulates fire activity through the buildup and drying of fuels and the conditions for fire ignition and spread. Understanding the dynamics of contemporary climate-fire relationships at national and sub-national scales is critical to assess the likelihood of changes in future fire activity and the potential options for mitigation and adaptation. Here, we conducted the first national assessment of climate controls on US fire activity using two satellite-based estimates of monthly burned area (BA), the Global Fire Emissions Database (GFED, 1997 2010) and Monitoring Trends in Burn Severity (MTBS, 1984 2009) BA products. For each US National Climate Assessment (NCA) region, we analyzed the relationships between monthly BA and potential evaporation (PE) derived from reanalysis climate data at 0.5 resolution. US fire activity increased over the past 25 yr, with statistically significant increases in MTBS BA for entire US and the Southeast and Southwest NCA regions. Monthly PE was strongly correlated with US fire activity, yet the climate driver of PE varied regionally. Fire season temperature and shortwave radiation were the primary controls on PE and fire activity in the Alaska, while water deficit (precipitation PE) was strongly correlated with fire activity in the Plains regions and Northwest US. BA and precipitation anomalies were negatively correlated in all regions, although fuel-limited ecosystems in the Southern Plains and Southwest exhibited positive correlations with longer lead times (6 12 months). Fire season PE in creased from the 1980s 2000s, enhancing climate-driven fire risk in the southern and western US where PE-BA correlations were strongest. Spatial and temporal patterns of increasing fire season PE and BA during the 1990s 2000s highlight the potential sensitivity of US fire activity to climate change in coming decades. However, climatefire relationships at the national scale are complex, based on the diversity of fire types, ecosystems, and ignition sources within each NCA region. Changes in the seasonality or magnitude of climate anomalies are therefore unlikely to result in uniform changes in US fire activity.

Morton, D. C.↗
DOE OSTI2024

Co-Active Subspace Methods for the Joint Analysis of Adjacent Computer Models

Active subspace (AS) methods are a valuable tool for understanding the relationship between the inputs and outputs of a Physics simulation. In this article, an elegant generalization of the traditional ASM is developed to assess the co-activity of two computer models. This generalization, which we refer to as a Co-Active Subspace (Co-AS) Method, allows for the joint analysis of two or more computer models allowing for thorough exploration of the alignment (or non-alignment) of the respective gradient spaces. We define co-active directions, co-sensitivity indices, and a scalar “concordance” metric (and complementary “discordance” pseudo-metric) and we demonstrate that these are powerful tools for understanding the behavior of a class of computer models, especially when used to supplement traditional AS analysis. Details for efficient estimation of the Co-AS and an accompanying R package (concordance) are provided. Practical application is demonstrated through analyzing a set of simulated rate stick experiments for PBX 9501, a high explosive, offering insights into complex model dynamics.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2008

Civil Service Workforce Market Supply and the Effect on the Cost Estimating Relationships (CERs) that may effect the Productivity Factors for Future NASA Missions

The upcoming retirement of the Baby Boomers on the horizon will leave a performance gap between younger generation (the future NASA decision makers) and the gray beards. This paper will reflect on the average age of workforce across NASA Centers, the Aerospace Industry and other Government Agencies, like DoD. This papers will dig into Productivity and Realization Factors and how they get applied to bimonthly (payroll data) for true FTE calculations that could be used at each of the NASA Centers and other business systems that are on the forefront in being implemented. This paper offers some comparative costs solutions, from simple - full time equivalent (FTE) cost estimating relationships CERs, to complex - CERs for monthly time-phasing activities for small research projects that start and get completed within a government fiscal year. This paper will present the results of a parametric study investigating the cost-effectiveness of different alternatives performance based cost estimating relationships (CERs) and how they get applied into the Center s forward pricing rate proposals (FPRP). True CERs based on the relationship of a younger aged workforce will have some effects on labor rates used in both commercial cost models and internal home-grown cost models which may impact the productivity factors for future NASA missions.

Sterk, Steve↗
DOE OSTI2021

Geographic Shift and Environment Change of U.S. Tornado Activities in a Warming Climate

Even with ever-increasing societal interest in tornado activities engendering catastrophes of loss of life and property damage, the long-term change in the geographic location and environment of tornado activity centers over the last six decades (1954–2018), and its relationship with climate warming in the U.S., is still unknown or not robustly proved scientifically. Utilizing discriminant analysis, we show a statistically significant geographic shift of U.S. tornado activity center (i.e., Tornado Alley) under warming conditions, and we identify five major areas of tornado activity in the new Tornado Alley that were not identified previously. By contrasting warm versus cold years, we demonstrate that the shift of relative warm centers is coupled with the shifts in low pressure and tornado activity centers. The warm and moist air carried by low-level flow from the Gulf of Mexico combined with upward motion acts to fuel convection over the tornado activity centers. Employing composite analyses using high resolution reanalysis data, we further demonstrate that high tornado activities in the U.S. are associated with stronger cyclonic circulation and baroclinicity than low tornado activities, and the high tornado activities are coupled with stronger low-level wind shear, stronger upward motion, and higher convective available potential energy (CAPE) than low tornado activities. The composite differences between high-event and low-event years of tornado activity are identified for the first time in terms of wind shear, upward motion, CAPE, cyclonic circulation and baroclinicity, although some of these environmental variables favorable for tornado development have been discussed in previous studies.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2008

Constraining the Active Galactic Nucleus Contribution in a Multiwavelength Study of Seyfert Galaxies

We have studied the relationship between the high- and low-ionization [O IV] (lambda)25.89 microns, [Ne III] (lambda)15.56 microns, and [Ne II] (lambda)12.81 microns emission lines with the aim of constraining the active galactic nuclei (AGNs) and star formation contributions for a sample of 103 Seyfert galaxies.We use the [O IV] and [Ne II] emission as tracers for the AGN power and star formation to investigate the ionization state of the emission-line gas.We find that Seyfert 2 galaxies have, on average, lower [O IV]/[Ne II] ratios than Seyfert 1 galaxies. This result suggests two possible scenarios: (1) Seyfert 2 galaxies have intrinsically weaker AGNs, or (2) Seyfert 2 galaxies have relatively higher star formation rates than Seyfert 1 galaxies. We estimate the fraction of [Ne II] directly associated with the AGNs and find that Seyfert 2 galaxies have a larger contribution from star formation, by a factor of approx.1.5 on average, than what is found in Seyfert 1 galaxies. Using the stellar component of [Ne II] as a tracer of the current star formation, we found similar star formation rates in Seyfert 1 and Seyfert 2 galaxies.We examined the mid- and far-infrared continua and found that [Ne II] is well correlated with the continuum luminosity at 60 microns and that both [Ne III] and [O IV] are better correlated with the 25 micron luminosities than with the continuum at longer wavelengths, suggesting that the mid-infrared continuum luminosity is dominated by the AGN, while the far-infrared luminosity is dominated by star formation. Overall, these results test the unified model of AGNs and suggest that the differences between Seyfert galaxies cannot be solely due to viewing angle dependence.

Melendez, M.↗
DOE OSTI2022

Transactional Knowledge Graph Generation To Model Adversarial Activities

A Knowledge Graph (KG) is a formal and structured representation of facts, relationships, and semantic descriptions of a set of entities. Traditionally, KGs are used to describe metadata about entities and to provide additional context to target application results. Many real-world domains also involve temporal interactions between entities in addition to the metadata data. Modeling these attributed transactions is a critical requirement when using KGs in complex real-world applications. Modeling adversarial activities is one such application that develops methodology and tools to produce realistic large-scale background activity graphs that include embedded Weapons of Mass Destruction (WMD) activity patterns. We present a novel platform for constructing a transactional knowledge graph from a diverse set of sources. We present the core components and architecture of the framework, and a use case for generating a background knowledge graph and WMD activity template to evaluate network alignment and subgraph matching algorithms.

Purohit, Sumit↗
DOE OSTI2023

Resolving Atomic-Scale Structure and Chemical Coordination in High-Entropy Alloy Electrocatalysts for Structure–Function Relationship Elucidation

The recent breakthrough in confining five or more atomic species in nanocatalysts, referred to as high-entropy alloy nanocatalysts (HEAs), has revealed the possibilities of multielemental interactions that can surpass the limitations of binary and ternary electrocatalysts. The wide range of potential surface configurations in HEAs, however, presents a significant challenge in resolving active structural motifs, preventing the establishment of structure-function relationships for rational catalyst design and optimization. Here, we present a methodology for creating sub-5 nm HEAs using an aqueous-based peptide-directed route. Using a combination of pair distribution function and X-ray absorption spectroscopy, HEA structure models are constructed from reverse Monte Carlo modeling of experimental data sets and showcase a clear peptide-induced influence on atomic-structure and chemical miscibility. Coordination analysis of our structure models facilitated the construction of structure-function correlations applied to electrochemical methanol oxidation reactions, revealing the complex interplay between multiple metals that leads to improved catalytic properties. Our results showcase a viable strategy for elucidating structure-function relationships in HEAs, prospectively providing a pathway for future materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Operando methods: A new era of electrochemistry

One of the grand challenges facing electrochemistry is to directly resolve the complex nature of (electro)catalyst active sites and capture real-time “movies” of reaction dynamics, i.e. “watching chemistry in action”. The need for such fundamental understanding has stimulated the development of operando/in situ methods, which have greatly enhanced our ability to identify activity descriptors of electrocatalysts and establish structure–property relationships of energy materials. Here, this review summarizes the frontiers of operando electrochemical liquid-cell scanning transmission electron microscopy and correlative synchrotron X-ray methods, which are complementary tools to comprehensively investigate reaction dynamics across multiple spatiotemporal scales. In an effort to encourage greater adoption of advanced operando methods by the general electrochemistry community, this review points out the need to benchmark electrochemistry in confined and heterogenous liquid environment with minimal beam-induced damage. We anticipate that multimodal operando methods will become indispensable for understanding interfacial reaction mechanisms for the broad chemistry and energy materials communities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Revealing Structural Evolution of Single Atom Catalysts during Electrochemical CO 2 Reduction by in Situ X-ray Absorption Spectroscopy

Investigating the structural variation of single-atom catalysts (SACs) is crucial to reveal the reaction mechanism under working conditions. Different in situ techniques, especially X-ray absorption spectroscopy (XAS), have been reported to study the structural changes in active sites. However, a systematic study of the relationship between the coordination environment and the catalytic ability of different kinds of SACs is still lacking. Herein, we established isolated transition metal atoms (Fe, Co, Ni, Cu) on N-doped carbon (M-N-C) and employed them in electrocatalytic CO 2 reduction reaction (CO 2 RR). Significantly, Ni-N-C exhibits the highest selectivity (similar to 97.9%) toward CO at -0.8 V vs RHE. In situ XAS characterization discloses the coordination number dependent catalytic performance. Further, the decreased average coordination number of Ni in Ni-N-C at the voltage point with maximum Faradaic efficiency was observed. Density functional theory further provides the possible mechanism of CO 2 -to-CO over the undercoordinated Ni-N-C structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Biogeography of microbial bile acid transformations along the murine gut

Bile acids, which are synthesized from cholesterol by the liver, are chemically transformed along the intestinal tract by the gut microbiota, and the products of these transformations signal through host receptors, affecting overall host health. These transformations include bile acid deconjugation, oxidation, and 7α-dehydroxylation. An understanding of the biogeography of bile acid transformations in the gut is critical because deconjugation is a prerequisite for 7α-dehydroxylation and because most gut microorganisms harbor bile acid transformation capacity. Here, we used a coupled metabolomic and metaproteomic approach to probe in vivo activity of the gut microbial community in a gnotobiotic mouse model. Results revealed the involvement of Clostridium scindens in 7α-dehydroxylation, of the genera Muribaculum and Bacteroides in deconjugation, and of six additional organisms in oxidation (the genera Clostridium, Muribaculum, Bacteroides, Bifidobacterium, Acutalibacter, and Akkermansia). Furthermore, the bile acid profile in mice with a more complex microbiota, a dysbiosed microbiota, or no microbiota was considered. For instance, conventional mice harbor a large diversity of bile acids, but treatment with an antibiotic such as clindamycin results in the complete inhibition of 7α-dehydroxylation, underscoring the strong inhibition of organisms that are capable of carrying out this process by this compound. Finally, a comparison of the hepatic bile acid pool size as a function of microbiota revealed that a reduced microbiota affects host signaling but not necessarily bile acid synthesis. In this study, bile acid transformations were mapped to the associated active microorganisms, offering a systematic characterization of the relationship between microbiota and bile acid composition.

59 BASIC BIOLOGICAL SCIENCES↗