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All sources NASA NTRS DOE OSTI

DOE OSTI2016

Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation

Quantum dynamics simulations require prior knowledge of the potential energy surface as well as the kinetic energy operator. Typically, they are evaluated in a low-dimensional subspace of the full configuration space of the molecule as its dimensionality increases proportional to the number of atoms. This entails the challenge to find the most suitable subspace. We present an approach to design specially adapted reactive coordinates spanning this subspace. In addition to the essential geometric changes, these coordinates take into account the relaxation of the non-reactive coordinates without the necessity of performing geometry optimizations at each grid point. The method is demonstrated for an ultrafast photoinduced bond cleavage in a commonly used organic precursor for the generation of electrophiles. The potential energy surfaces for the reaction as well as the Wilson G-matrix as part of the kinetic energy operator are shown for a complex chemical reaction, both including the relaxation of the non-reactive coordinates on equal footing. A microscopic interpretation of the shape of the G-matrix elements allows to analyze the impact of the non-reactive coordinates on the kinetic energy operator. Additionally, we compare quantum dynamics simulations with and without the relaxation of the non-reactive coordinates included in the kinetic energy operator to demonstrate its influence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Communication: Studies of the Lennard-Jones fluid in 2, 3, and 4 dimensions highlight the need for a liquid-state 1/d expansion

The recent theoretical prediction by Maimbourg and Kurchan [e-print http://arxiv.org/abs/1603.05023 (2016)] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension d goes to infinity is investigated for the standard 12-6 Lennard-Jones fluid. This is done by computer simulations for d = 2, 3, 4 going from the critical point along the critical isotherm/isochore to higher density/temperature. In both cases the virial potential-energy correlation coefficient increases significantly. For a given density and temperature relative to the critical point, with increasing number of dimension the Lennard-Jones system conforms better to the hidden-scale-invariance property characterized by high virial potential-energy correlations (a property that leads to the existence of isomorphs in the thermodynamic phase diagram, implying that it becomes effectively one-dimensional in regard to structure and dynamics). The present paper also gives the first numerical demonstration of isomorph invariance of structure and dynamics in four dimensions. Our findings emphasize the need for a universally applicable 1/d expansion in liquid-state theory; we conjecture that the systems known to obey hidden scale invariance in three dimensions are those for which the yet-to-be-developed 1/d expansion converges rapidly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Open Humans: A platform for participant-centered research and personal data exploration

Background: Many aspects of our lives are now digitized and connected to the internet. As a result, individuals are now creating and collecting more personal data than ever before. This offers an unprecedented chance for human-participant research ranging from the social sciences to precision medicine. With this potential wealth of data comes practical problems (e.g., how to merge data streams from various sources), as well as ethical problems (e.g., how best to balance risks and benefits when enabling personal data sharing by individuals). Results: To begin to address these problems in real time, we present Open Humans, a community-based platform that enables personal data collections across data streams, giving individuals more personal data access and control of sharing authorizations, and enabling academic research as well as patient-led projects. We showcase data streams that Open Humans combines (e.g., personal genetic data, wearable activity monitors, GPS location records, and continuous glucose monitor data), along with use cases of how the data facilitate various projects. Conclusions: Open Humans highlights how a community-centric ecosystem can be used to aggregate personal data from various sources, as well as how these data can be used by academic and citizen scientists through practical, iterative approaches to sharing that strive to balance considerations with participant autonomy, inclusion, and privacy.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Renewable Energy Data Explorer User Guide

This publication provides a user guide for the Renewable Energy Data Explorer and technical potential tool within the Explorer. The Renewable Energy Data Explorer is a dynamic, web-based geospatial analysis tool that facilitates renewable energy decision-making, investment, and deployment. It brings together renewable energy resource data and other modeled or measured geographic information system (GIS) layers, including land use, weather, environmental, population density, administrative, and grid data.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1982

Availability of IMP-7 and IMP-8 data for the IMS period

The relation of IMP-7 and IMP-8 data to the International Magnetospheric Study is discussed. Relevant spacecraft and experiment characteristics, and the nature and accessibility of data from each experiment, are identified. Finally the potential value of IMP data in IMS studies is illustrated with a few citations from the IMP Bibliography and with figures from a recent multiple-data-set magnetotail plasma sheet study.

King, J. H.↗

NASA NTRS1989

A piloted simulation study of data link ATC message exchange

Data link Air Traffic Control (ATC) and Air Traffic Service (ATS) message and data exchange offers the potential benefits of increased flight safety and efficiency by reducing communication errors and allowing more information to be transferred between aircraft and ground facilities. Digital communication also presents an opportunity to relieve the overloading of ATC radio frequencies which hampers message exchange during peak traffic hours in many busy terminal areas. A piloted simulation study to develop pilot factor guidelines and assess potential flight crew benefits and liabilities from using data link ATC message exchange was completed. The data link ATC message exchange concept, implemented on an existing navigation computer Control Display Unit (CDU) required maintaining a voice radio telephone link with an appropriate ATC facility. Flight crew comments, scanning behavior, and measurements of time spent in ATC communication activities for data link ATC message exchange were compared to similar measures for simulated conventional voice radio operations. The results show crew preference for the quieter flight deck environment and a perception of lower communication workload.

Waller, Marvin C.↗

NASA NTRS2016

An Assessment of New Satellite Data Products for the Development of a Long-Term Global Solar Resource at 10-100 km

A project representing an effort to reprocess the NASA based solar resource data sets is reviewed. The effort represented a collaboration between NASA, NOAA, NREL and the SUNY-Albany and aimed to deliver a 10 km resolution, 3-hourly data set spanning from 1983 through near-present. Part of the project was to transition project capability to NREL for annual processing to extend data set. Due to delays in the key input project called ISCCP, we evaluate only Beta versions of this data set and also introduce the potential use of another NASA Langley based cloud data set for the CERES project. The CERES project uses these cloud properties to compute global top-of-atmosphere and surface fluxes at the 1x1 degree resolution. Here, we also briefly discuss these data sets in potential usage for solar resource benchmarking.

Stackhouse, Paul W., Jr.↗

NASA NTRS2018

Practical Orbit Determination for Aerobraking with Accumulated Accelerometer Data

Navigation during aerobraking missions has historically relied solely on radiometric Doppler data. Accelerometer data, available on all modern spacecraft, has the potential to supplement Doppler data, increasing operational tempos, filling tracking data gaps, and improving the accuracy of orbit determination solutions. However, integration of Doppler and accelerometer data into the batch filter solutions used for operational navigation has proven to be practically challenging, due to the narrow region of adequate linear approximation for acceleration incurred by drag. This work proposes to use the accumulated velocity changes derived from these values as a more compatible data type. Demonstrations of results focus on NASA’s Maven and ESA’s TGO mission, and how this technique can be used to improve operations for the upcoming Maven aerobraking phase with reduced tracking data and lighter staffing requirements.

Young, Brian↗

DOE OSTI2016

An Assessment of New Satellite Data Products for the Development of a Long-Term Global Solar Resource at 10-100 km

14 SOLAR ENERGY↗

DOE OSTI2021

Investigating Vegetation Responses to Underground Nuclear Explosions Through Integrated Analyses

Vegetation has the potential to respond to underground nuclear explosions, yet these links have not been fully explored. Given the lack of previously described signatures, the changes in vegetation are possibly subtle. The integration of multiple different data streams is potentially a useful approach to improve signal detection. Here, we investigate whether semi-arid vegetation growth patterns responded to eight legacy underground nuclear tests at the Nevada National Security Site in southern Nevada, USA. We tested for spatial and temporal changes in vegetation cover, tree growth patterns, and tree leaf spectral properties using ground-based measurements, including those from tree-rings and hyperspectral surface vegetation reflectance, as well as space-based measurements of Normalized Difference Vegetation Index (NDVI) from Landsat. Multiple data streams suggest a localized (<1.2 km) spatial pattern whereby tree growth is enhanced closer to the source of the underground test relative to sites further away. We also observed a more regional (>1.2–9 km) pattern whereby tree growth is suppressed coincident with a drought beginning 1 year before the 1989 tests, but continuing in the 5 years following the tests, which is anomalous relative to what is expected based on the response of tree growth to previous droughts. furthermore, quantification of the relative effects of the tests on vegetation remains a challenge due to the coincident drought and the potential for other disturbances to have impacted tree growth at this time, but the integration of these data reveals a more nuanced growth response than any other one data set indicates alone.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

DOE OSTI2020

Oscillating scalar fields and the Hubble tension: A resolution with novel signatures

Here, we present a detailed investigation of a subdominant oscillating scalar field [“early dark energy” (EDE)] in the context of resolving the Hubble tension. Consistent with earlier work, but without relying on fluid approximations, we find that a scalar field frozen due to Hubble friction until log 10 ($z_c$) ~ 3.5, reaching $ρ_{\text{EDE}}(z_c)/ρ_{\text{tot}}$ ~ 10 % and diluting faster than matter afterwards, can bring cosmic microwave background (CMB), baryonic acoustic oscillations, supernovae luminosity distances, and the late-time estimate of the Hubble constant from the SH0ES Collaboration into agreement. A scalar field potential that scales as $V (\phi) \propto \phi ^{2n}$ with 2 ≲ $\textit{n}$ ≲ 3.4 around the minimum is preferred at the 68% confidence level, and the Planck polarization places additional constraints on the dynamics of perturbations in the scalar field. In particular, the data prefer a potential that flattens at large field displacements. A Markov-chain Monte Carlo analysis of mock data shows that the next-generation CMB observations (i.e., CMB-S4) can unambiguously detect the presence of the EDE at a very high significance. This projected sensitivity to the EDE dynamics is mainly driven by improved measurements of the E-mode polarization. We also explore new observational signatures of EDE scalar field dynamics: (i) We find that depending on the strength of the tensor-to-scalar ratio, the presence of the EDE might imply the existence of isocurvature perturbations in the CMB. (ii) We show that a strikingly rapid, scale-dependent growth of EDE field perturbations can result from parametric resonance driven by the anharmonic oscillating field for $\textit{n}$ ≈ 2. This instability and ensuing potentially nonlinear, spatially inhomogeneous, dynamics may provide unique signatures of this scenario.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRSDate not supplied

Framing Potential Wildfire Opportunities for DRF

A Data & Reasoning Fabric (DRF) is envisioned to enable the full potential of air mobility by providing all data and reasoning where they are needed. The DRF provides a marketplace based on an open foundational ecosystem of data and reasoning exchange between the many systems that must seamlessly interplay to manage the complex and dense airspace operations required to achieve advanced air mobility goals. The DRF marketplace is decentralized and will not be owned by any single party. To deliver reference designs and development environments that catalyze broad private and public sector buy-in and self-sustaining development of DRF and associated standards, DRF activities will collaboratively test these technologies, open standards and architectures, and an integrated framework with end-users.

Aeronautics↗

DOE OSTI2017

The Renewable Energy Data Explorer: Mapping Our Renewable Energy Future

The Renewable Energy (RE) Data Explorer, developed by the National Renewable Energy Laboratory, is an innovative web-based platform that allows users to visualize and analyze renewable energy potential. The RE Data Explorer informs prospecting, integrated planning, and policymaking to enable low emission development.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Modeling strategies and data needs for representing coastal wetland vegetation in land surface models

Vegetated coastal ecosystems sequester carbon rapidly relative to terrestrial ecosystems. Coastal wetlands are poorly represented in land surface models, but work is underway to improve process-based, predictive modeling of these ecosystems. Here, in this work, we identify guiding questions, potential simulations, and data needs to make progress in improving representation of vegetation in terrestrial–aquatic interfaces, with a focus on coastal and estuarine ecosystems. We synthesize relevant plant traits and environmental controls on vegetation that influence carbon cycling in coastal ecosystems. We propose that models include separate plant functional types (PFTs) for mangroves, graminoid salt marshes, and succulent salt marshes to adequately represent the variation in aboveground and belowground productivity between common coastal wetland vegetation types. We also discuss the drivers and carbon storage consequences of shifts in dominant PFTs. We suggest several potential approaches to represent the diversity in vegetation tolerance and adaptations to fluctuations in salinity and water level, which drive key gradients in coastal wetland ecosystems. Finally, we discuss data needs for parameterizing and evaluating model implementations of coastal wetland vegetation types and function.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2016

Consistency Between Sun-Induced Chlorophyll Fluorescence and Gross Primary Production of Vegetation in North America

Accurate estimation of the gross primary production (GPP) of terrestrial ecosystems is vital for a better understanding of the spatial-temporal patterns of the global carbon cycle. In this study,we estimate GPP in North America (NA) using the satellite-based Vegetation Photosynthesis Model (VPM), MODIS (Moderate Resolution Imaging Spectrometer) images at 8-day temporal and 500 meter spatial resolutions, and NCEP-NARR (National Center for Environmental Prediction-North America Regional Reanalysis) climate data. The simulated GPP (GPP (sub VPM)) agrees well with the flux tower derived GPP (GPPEC) at 39 AmeriFlux sites (155 site-years). The GPP (sub VPM) in 2010 is spatially aggregated to 0.5 by 0.5-degree grid cells and then compared with sun-induced chlorophyll fluorescence (SIF) data from Global Ozone Monitoring Instrument 2 (GOME-2), which is directly related to vegetation photosynthesis. Spatial distribution and seasonal dynamics of GPP (sub VPM) and GOME-2 SIF show good consistency. At the biome scale, GPP (sub VPM) and SIF shows strong linear relationships (R (sup 2) is greater than 0.95) and small variations in regression slopes ((4.60-5.55 grams Carbon per square meter per day) divided by (milliwatts per square meter per nanometer per square radian)). The total annual GPP (sub VPM) in NA in 2010 is approximately 13.53 petagrams Carbon per year, which accounts for approximately 11.0 percent of the global terrestrial GPP and is within the range of annual GPP estimates from six other process-based and data-driven models (11.35-22.23 petagrams Carbon per year). Among the seven models, some models did not capture the spatial pattern of GOME-2 SIF data at annual scale, especially in Midwest cropland region. The results from this study demonstrate the reliable performance of VPM at the continental scale, and the potential of SIF data being used as a benchmark to compare with GPP models.

photosynthesis model↗

NASA NTRS2023

The Value of a Spaceflight Clinical Decision Support System for Earth-Independent Medical Operations

As NASA prepares for crewed lunar missions over the next several years, plans are also underway to journey farther into deep space. Deep space exploration will require a paradigm shift in astronaut medical support toward progressively earth-independent medical operations (EIMO). The Exploration Medical Capability (ExMC) element of NASA’s Human Research Program (HRP) is investigating the feasibility and value of advanced capabilities to promote and enhance EIMO. Currently, astronauts rely on real-time communication with ground-based medical providers. However, as the distance from Earth increases, so do communication delays and disruptions. Moreover, resupply and evacuation will become increasingly complex, if not impossible, on deep space missions. In contrast to today’s missions in low earth orbit (LEO), where most medical expertise and decision-making are ground-based, an exploration crew will need to autonomously detect, diagnose, treat, and prevent medical events. Due to the sheer amount of pre-mission training required to execute a human spaceflight mission, there is often little time to devote exclusively to medical training. One potential solution is to augment the long duration exploration crew’s knowledge, skills, and abilities with a clinical decision support system (CDSS). An analysis of preliminary data indicates the potential benefits of a CDSS to mission outcomes when augmenting cognitive and procedural performance of an autonomous crew performing medical operations, and we provide an illustrative scenario of how such a CDSS might function.

Brian K. Russell↗

NASA NTRS1988

CFD and transonic helicopter sound

A computational method which predicts far-field impulsive noise from a transonic motor blade is demonstrated. This method couples near-field results from a full-potential finite-difference method with a new Kirchhoff integral formulation to extend the finite-difference results into the acoustic far-field. This Kirchhoff formula is written in a blade-fixed coordinate system. It requires initial data from the potential code on a plane at the sonic radius. A recent hovering rotor experiment is described where accurate pressure measurements were recorded on the sonic cylinder and at 2 and 3 radii. The potential code prediction of sonic cylinder pressures is excellent. Acoustic far-field pressure predictions show good agreement with hover experimental data over the range of speeds from 0.85 to 0.92 tip Mach number, the latter of which have delocalized transonic flow. These results are some of the first successful predictions for peak pressure amplitudes using a computational code.

Purcell, Timothy W.↗

DOE OSTI2017

The effect of self-consistent potentials on EXAFS analysis

A theory program intended for use with extended X-ray-absorption fine structure (EXAFS) spectroscopy and based on the popular FEFF8 is presented. It provides an application programming interface designed to make it easy to integrate high-quality theory into EXAFS analysis software. This new code is then used to examine the impact of self-consistent scattering potentials on EXAFS data analysis by methodical testing of theoretical fitting standards against a curated suite of measured EXAFS data. For each data set, the results of a fit are compared using a well characterized structural model and theoretical fitting standards computed both with and without self-consistent potentials. It is demonstrated that the use of self-consistent potentials has scant impact on the results of the EXAFS analysis.

Instruments & Instrumentation↗