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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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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport

The structure, chemistry, and charge of interfaces between materials and aqueous fluids play a central role in determining properties and performance of numerous water systems. Sensors, membranes, sorbents, and heterogeneous catalysts almost uniformly rely on specific interactions between their surfaces and components dissolved or suspended in the water-and often the water molecules themselves-to detect and mitigate contaminants. Deleterious processes in these systems such as fouling, scaling (inorganic deposits), and corrosion are also governed by interfacial phenomena. Despite the importance of these interfaces, much remains to be learned about their multiscale interactions. Developing a deeper understanding of the molecular- and mesoscale phenomena at water/solid interfaces will be essential to driving innovation to address grand challenges in supplying sufficient fit-for-purpose water in the future. In this Review, we examine the current state of knowledge surrounding adsorption, reactivity, and transport in several key classes of water/solid interfaces, drawing on a synergistic combination of theory, simulation, and experiments, and finally, provide an outlook for prioritizing strategic research directions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Natural and Anthropogenically Influenced Isoprene Oxidation in Southeastern United States and Central Amazon

Anthropogenic emissions alter secondary organic aerosol (SOA) formation chemistry from naturally emitted isoprene. Here, we use correlations of tracers and tracer ratios to provide new perspectives on sulfate, NO x , and particle acidity influencing isoprene-derived SOA in two isoprene-rich forested environments representing clean to polluted conditions-wet and dry seasons in central Amazonia and Southeastern U.S. summer. We used a semivolatile thermal desorption aerosol gas chromatograph (SV-TAG) and filter samplers to measure SOA tracers indicative of isoprene/HO 2 (2-methyltetrols, C5-alkene triols, 2-methyltetrol organosulfates) and isoprene/NO x (2-methylglyceric acid, 2-methylglyceric acid organosulfate) pathways. Summed concentrations of these tracers correlated with particulate sulfate spanning three orders of magnitude, suggesting that 1 μg m -3 reduction in sulfate corresponds with at least ~0.5 μg m -3 reduction in isoprene-derived SOA. We also find that isoprene/NO x pathway SOA mass primarily comprises organosulfates, ~97% in the Amazon and ~55% in Southeastern United States. We infer under natural conditions in high isoprene emission regions that preindustrial aerosol sulfate was almost exclusively isoprene-derived organosulfates, which are traditionally thought of as representative of an anthropogenic influence. We further report the first field observations showing that particle acidity correlates positively with 2-methylglyceric acid partitioning to the gas phase and negatively with the ratio of 2-methyltetrols to C 5 -alkene triols.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Chemical Signatures of Seasonally Unique Anthropogenic Influences on Organic Aerosol Composition in the Central Amazon

Urbanization and fires perturb the quantities and composition of fine organic aerosol in the central Amazon, with ramifications for radiative forcing and public health. These disturbances include not only direct emissions of particulates and secondary organic aerosol (SOA) precursors, but also changes in the pathways through which biogenic precursors form SOA. The composition of ambient organic aerosol is complex and incompletely characterized, encompassing millions of potential structures relatively few of which have been synthesized and characterized. Through analysis of submicron aerosol samples from the Green Ocean Amazon (GoAmazon2014/5) field campaign by two-dimensional gas chromatography coupled with machine learning, ~1300 unique compounds were traced and characterized over two seasons. Fires and urban emissions produced chemically and interseasonally distinct impacts on product signatures, with only ~50% of compounds observed in both seasons. Seasonally unique populations point to the importance of aqueous processing in Amazonian aerosol ageing, but further mechanistic insights are impeded by limited product identity knowledge. Further, less than 10% of compounds were identifiable at an isomer-specific level. Overall, the findings (i) provide compositional characterization of anthropogenic influence on submicron organic aerosol in the Amazon, (ii) identify key season-to-season differences in chemical signatures, and (iii) highlight high-priority knowledge gaps in current speciated knowledge.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug–Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors

In recent years, the first generation of β-secretase (BACE1) inhibitors advanced into clinical development for the treatment of Alzheimer’s disease (AD). However, the alignment of drug-like properties and selectivity remains a major challenge. Here in this paper, we describe the discovery of a novel class of potent, low clearance, CNS penetrant BACE1 inhibitors represented by thioamidine 5. Further profiling suggested that a high fraction of the metabolism (>95%) was due to CYP2D6, increasing the potential risk for victim-based drug–drug interactions (DDI) and variable exposure in the clinic due to the polymorphic nature of this enzyme. To guide future design, we solved crystal structures of CYP2D6 complexes with substrate 5 and its corresponding metabolic product pyrazole 6, which provided insight into the binding mode and movements between substrate/inhibitor complexes. Guided by the BACE1 and CYP2D6 crystal structures, we designed and synthesized analogues with reduced risk for DDI, central efficacy, and improved hERG therapeutic margins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structure-Based Design of an Iminoheterocyclic β-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central Aβ in Nonhuman Primates

We describe successful efforts to optimize the in vivo profile and address off-target liabilities of a series of BACE1 inhibitors represented by 6 that embodies the recently validated fused pyrrolidine iminopyrimidinone scaffold. Employing structure-based design, truncation of the cyanophenyl group of 6 that binds in the S3 pocket of BACE1 followed by modification of the thienyl group in S1 was pursued. Optimization of the pyrimidine substituent that binds in the S2'–S2'' pocket of BACE1 remediated time-dependent CYP3A4 inhibition of earlier analogues in this series and imparted high BACE1 affinity. These efforts resulted in the discovery of difluorophenyl analogue 9 (MBi-4), which robustly lowered CSF and cortex Aβ40 in both rats and cynomolgus monkeys following a single oral dose. Compound 9 represents a unique molecular shape among BACE inhibitors reported to potently lower central Aβ in nonrodent preclinical species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Targeting Human Central Nervous System Protein Kinases: An Isoform Selective p38αMAPK Inhibitor That Attenuates Disease Progression in Alzheimer’s Disease Mouse Models

The first kinase inhibitor drug approval in 2001 initiated a remarkable decade of tyrosine kinase inhibitor drugs for oncology indications, but a void exists for serine/threonine protein kinase inhibitor drugs and central nervous system indications. Stress kinases are of special interest in neurological and neuropsychiatric disorders due to their involvement in synaptic dysfunction and complex disease susceptibility. Clinical and preclinical evidence implicates the stress related kinase p38αMAPK as a potential neurotherapeutic target, but isoform selective p38αMAPK inhibitor candidates are lacking and the mixed kinase inhibitor drugs that are promising in peripheral tissue disease indications have limitations for neurologic indications. Therefore, pursuit of the neurotherapeutic hypothesis requires kinase isoform selective inhibitors with appropriate neuropharmacology features. Synaptic dysfunction disorders offer a potential for enhanced pharmacological efficacy due to stress-induced activation of p38αMAPK in both neurons and glia, the interacting cellular components of the synaptic pathophysiological axis to be modulated. We report a novel isoform selective p38αMAPK inhibitor, MW01-18-150SRM (= MW150), that is efficacious in suppression of hippocampal-dependent associative and spatial memory deficits in two distinct synaptic dysfunction mouse models. A synthetic scheme for biocompatible product and positive outcomes from pharmacological screens are presented. The high-resolution crystallographic structure of the p38αMAPK:MW150 complex documents active site binding, reveals a potential low energy conformation of the bound inhibitor, and suggests a structural explanation for MW150’s exquisite target selectivity. As far as we are aware, MW150 is without precedent as an isoform selective p38MAPK inhibitor or as a kinase inhibitor capable of modulating in vivo stress related behavior

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Crystal Structure of the Central Coiled-Coil Domain from Human Liprin-[beta]2

Liprins are a conserved family of scaffolding proteins important for the proper regulation and development of neuronal synapses. Humans have four liprin-{alpha}s and two liprin-{beta}s which all contain long coiled-coil domains followed by three tandem SAM domains. Complex interactions between the coiled-coil and SAM domains are thought to create liprin scaffolds, but the structural and biochemical properties of these domains remain largely uncharacterized. In this study we find that the human liprin-{beta}2 coiled-coil forms an extended dimer. Several protease-resistant subdomains within the liprin-{beta}1 and liprin-{beta}2 coiled-coils were also identified. A 2.0 {angstrom} crystal structure of the central, protease-resistant core of the liprin-{beta}2 coiled-coil reveals a parallel helix orientation. These studies represent an initial step toward determining the overall architecture of liprin scaffolds and understanding the molecular basis for their synaptic functions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Future Drying in Central America and Northern South America Linked With Atlantic Meridional Overturning Circulation

Abstract Many climate models from the fifth phase of the Coupled Model Intercomparison Project predict decreases in precipitation in Central America and northern South America by the year 2100 for the Representative Concentration Pathway 8.5 scenario. Here we show that the fifth phase of the Coupled Model Intercomparison Project models able to more accurately simulate warm North Atlantic sea surface temperatures (SSTs) for the present climate (strong Atlantic meridional overturning circulation models) are more likely to project a larger precipitation decrease. Drought amplification from the slowdown of Atlantic meridional overturning circulation is more significant during the wet season in the Northern Hemisphere, with an SST‐constrained model estimate yielding a 73% larger decrease in precipitation (−1.11 mm/day) than the multimodel mean (−0.64 mm/day). Since most Earth system models underestimate contemporary SSTs in the North Atlantic, the use of the multimodel mean for impact analysis likely underestimates drought stress and the vulnerability of neotropical forests to increasing drought from climate change.

Chen, Y.↗
DOE OSTI2019

Distribution and Variation of the Surface Sensible Heat Flux Over the Central and Eastern Tibetan Plateau: Comparison of Station Observations and Multireanalysis Products

Surface sensible heat fluxes (SH) over Tibetan Plateau (TP) dictate the seasonal conversion, onset and maintenance of the Asian monsoon. Spatiotemproal variability in SH over central and eastern TP (CETP) from reanalysis products (i.e., JRA55, ERA-Interim, NCEP1, and NCEP2) and derived using bulk transfer approximations applied to observations is characterized for all seasons during 1980–2015 and is diagnosed in the context of two important drivers of variability: wind speed and land-air temperature difference (Tg-Ta). In the climatological mean, SH from observations increases from east to west and exhibits obvious seasonality with highest value in spring and lowest in winter. Declines in SH prior to 2000 as manifest in the observations appears to have resulted from changes in wind speeds, and the subsequent recovery is attributable to increases in both wind speeds and air-surface temperature gradients. The intercomparison shows that ERA-Interim exhibits greatest accord with observations in terms of the climatological distribution and seasonality, and all reanalyses exhibit some aspects of the temporal variability and long-term trends as manifest in the observations. However, the root causes of the long-term variability in SH as manifest in the reanalysis products are not consistent with inferences derived from the observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Observed Warm-Season Characteristics of MCS and Non-MCS Rainfall and Their Recent Changes in the Central United States

Warm-season rainfall characteristics in the central US are investigated as they play important roles in ecohydrology and agricultural productivity. Using rainfall observations, we compare the April-August mesoscale convective systems (MCS) and non-MCS rainfall characteristics and examine their linear trends between 1997 and 2018. We found that MCS rainfall is ~7 times more intense than non-MCS rainfall but it occurs less frequently in time and space. MCS rainfall peaks in nocturnal hours, with synchronized timing of rainfall intensity, area and occurrence, while non-MCS rainfall peaks in late-afternoon hours, mostly attributed to the timing of peak rainfall area. MCS rainfall has increased in the last 22 years due to an increase in frequency and a longer duration per MCS. In contrast, non-MCS rainfall has decreased mainly due to a reduction in rainfall area, leading to fewer total wet days and increased dry intervals between storms

Hu, Huancui↗
DOE OSTI2020

Seasonal and Long‐Term Groundwater Unloading in the Central Valley Modifies Crustal Stress

Abstract Changes in terrestrial water content cause elastic deformation of the Earth's crust. This deformation is thought to play a role in modulating crustal stress and seismicity in regions where large water storage fluctuations occur. Groundwater is an important component of total water storage change in California, helping to drive annual water storage fluctuations and loss during periods of drought. Here we use direct estimates of groundwater volume loss during the 2007–2010 drought in California's Central Valley obtained from high resolution Interferometric Synthetic Aperture Radar‐based vertical land motion data to investigate the effect of groundwater volume change on the evolution of the stress field. We show that GPS‐derived elastic load models may not capture the contribution of groundwater to terrestrial water loading, resulting in an underestimation of nontectonic crustal stress change. We find that groundwater unloading during the drought causes Coulomb stress change of up to 5.5 kPa and seasonal fluctuations of up to 2.6 kPa at seismogenic depth. We find that faults near the Valley show the largest stress change and the San Andreas fault experiences only ~40 Pa of Coulomb stress change over the course of a year from groundwater storage change. Annual Coulomb stress change peaks dominantly in the fall, when the groundwater level is low; however, some faults experience peak stress in the spring when groundwater levels are higher. Additionally, we find that periods of increased stress correlate with higher than average seismic moment release but are not correlated with an increase in the number of earthquakes. This indicates groundwater loading likely contributes to nontectonic loading of faults, especially near the Valley edge, but is not a dominant factor in modulation of seismicity in California because the amplitude of stress change declines rapidly with distance from the Valley. By carefully quantifying and spatially locating groundwater fluctuations, we will improve our understanding of what drives nontectonic stress and forces that modulate seismicity in California.

58 GEOSCIENCES↗
DOE OSTI2020

Cloud and Precipitation Properties of MCSs Along the Meiyu Frontal Zone in Central and Southern China and Their Associated Large-Scale Environments

This study focuses on investigating the cloud and precipitation features of Meiyu mesoscale convective systems (MCSs) and their relation to the large-scale environments in central and southern China using satellite observations and reanalysis data during the period 2014–2018. MCSs from two different locations, the Yangtze River Basin (YRB) and Southern China (SC), are examined separately. The Meiyu MCSs have a mean precipitation rate of 3.6 mm/hr and contribute 20% to 60% of the total precipitation during the Meiyu period. The diurnal cycle of Meiyu MCSs shows a maximum precipitation amount in the morning, which is associated with the enhanced nocturnal low-level jet (LLJ) overnight. Although the synoptic setups in YRB and SC are found to be similar when normalized around the MCS initiation locations, MCSs exhibit some differences in terms of the cloud top height, precipitation rate, and duration, which are likely by the differences in the local forcing. Large interannual variations are found in MCSs' number, cloud size, lifetime, and rainfall intensity, which is found to be associated with the interannual variabilities in the large-scale environments. By comparing the large-scale environments with climatological mean states, we find that the year with the most intense MCS activity during the study period is characterized by an intensified southwesterly LLJ, which increases the moisture transport from the Indian Ocean and an enhancement of the midtropospheric westerly jet, which induces adiabatic ascent along the Meiyu front, creating more favorable conditions for convection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Wildfire‐Smoke Aerosols Lead to Increased Light Use Efficiency Among Agricultural and Restored Wetland Land Uses in California's Central Valley

Abstract There are few observational studies measuring the ecosystem‐scale productivity effects of changes in incident diffuse photosynthetically active radiation (PAR diffuse ), especially related to wildfire smoke. Climate change‐induced increases to the duration and intensity of fire conditions have made smoke a common occurrence across western North America, with largely unquantified ecosystem feedbacks. Under equivalent amounts of radiation, increased atmospheric particulate matter could lead to a boost in productivity as scattering redistributes photons throughout multilayer canopies. In this work, we leverage a meso‐network of eddy covariance measurement sites across a unique array of managed and restored C 3 and C 4 canopy types to understand how recent wildfire smoke affected ecosystem productivity during the summer of 2018, an especially smoky year in the agriculturally productive Central Valley. We find that diffuse PAR diffuse increased by more than a third compared to the previous growing season, while total PAR was only slightly diminished. These conditions caused nearly a doubling of light use efficiency over the range of diffuse fraction observed, with the highest sensitivity to diffuse fraction exhibited by corn and alfalfa crops. We utilized an empirical model to assess the trade‐off between enhanced diffuse fraction and reduced total PAR. Under mean radiation conditions, daily integrated gross ecosystem productivity increased by 1.2–4.2% compared to the previous growing season. Finally, we explore the potential negative effect of heightened ozone, a copollutant often associated with wildfire. In addition to the effects of wildfire smoke, the results of this natural experiment can help validate future predictions of aerosol‐productivity feedbacks.

Hemes, Kyle S.↗
DOE OSTI2020

Tropical Indian Ocean Mediates ENSO Influence Over Central Southwest Asia During the Wet Season

El Niño–Southern Oscillation (ENSO) modulates wet season (November–April) precipitation over Central Southwest Asia (CSWA), however, intraseasonal characteristics of its influence are largely unknown, which can be important for its subseasonal to seasonal hydroclimate predictability. Here we show that the ENSO-CSWA teleconnection varies intraseasonally and is a combination of direct and indirect positive influences. The direct influence is through a Rossby wave-like pattern in the tail months. The indirect influence is through an atmospheric dipole of diabatic heating anomalies in the tropical Indian Ocean (TIO) as a result of ENSO-forced response, which also generates a Rossby wave-like forcing and persists throughout the wet season. ENSO exerts its strongest influence when both direct and indirect modes are in phase, while the relationship breaks down when the two modes are out of phase. The atmospheric teleconnection through the atmospheric diabatic heating anomalies in the TIO is reproducible in numerical simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Surface Brightening in Eastern and Central China Since the Implementation of the Clean Air Action in 2013: Causes and Implications

Surface brightening has been observed in China since 2005. However, it remains unclear whether the brightening has accelerated recently in response to the strictest ever air pollution control policies since 2013. By combining intensive surface and satellite observations, we find an unprecedented rapid increasing trend in surface solar radiation (SSR) of 0.70–1.16 W m-2 yr-1 over the eastern and central China for 2014–2019. Using a novel method to identify the relative contributions of aerosol and cloud radiative effects to the SSR trends, we find that the strongly declining aerosol radiative effect due to the strict air pollution controls is the main cause of the upward SSR trends; cloud variations should not be the main reason. Distinction exists in seasonal trends of SSR, with decreasing trends in winter and increasing trends in other seasons. Air pollution controls play an important role in regulating SSR, which has valuable implications for photovoltaic power generation.

Shi, Hongrong↗
DOE OSTI2020

Variations of Stress Parameters in the Southern California Plate Boundary Around the South Central Transverse Ranges

We examine the stress field in Southern California with a focus on the region near the South Central Transverse Ranges (SCTR), using a refined stress inversion methodology. We independently invert declustered and aftershocks focal mechanisms from the years 1981 to 2017. Comparisons between the stress field orientations and the stress ratios from these inversions provide information on local sources of the stress field. Regionally, the SHmax tends to be toward NNE and the stress ratios vary from transtensional stress regime near the Eastern California Shear Zone (ECSZ), to strike-slip faulting near the SCTR, and toward transpression near the Western Transverse Ranges. Detailed analysis of stress parameters near the SCTR indicates deviations from the regional strike-slip faulting including the following: (1) The San Bernardino Mountain area shows S Hmax direction toward NNW and transpressional stress components likely associated with the motions of the San Andreas Fault and ECSZ; (2) the Cajon Pass and San Gorgonio Pass show transpressional stress regime near the bottom of the seismogenic zone likely associated with the elevated topography; and (3) in Crafton Hills, rotation of the principal stress plunges and SHmax direction and transtensional stress regime below ~10 km, along with lower estimated apparent friction coefficient, suggest a weak fault possibly associated with deep creep. The performed multiscale analysis resolves effects of regional and local loadings. The average stress parameters in the analyzed 37 years do not show significant temporal variations of stress field near the SCTR region.

58 GEOSCIENCES↗
DOE OSTI2021

Learning the Low Frequency Earthquake Activity on the Central San Andreas Fault

Abstract Low frequency earthquakes (LFEs) originating below the central San Andreas Fault are associated with slow‐slip beneath the seismogenic zone within the more ductile portion of the crust. Monitoring efforts over 15 years detected >1 million LFEs. We train a gradient boosted tree model using statistical features describing the seismic waveforms to estimate the hourly LFE event count. The burst‐like LFE behavior is reproduced, while lower amplitudes are predicted during the most active periods. The hourly event counts are up to 18% greater than the catalog. The ability to continuously monitor LFE activity provides insight to when geodetic measurements of slow slip are possible, without the need for developing a computational‐intensive template‐matching catalog. Similar waveform statistical features are found between detecting LFEs and tremors, which provides additional evidence tremors are composed of LFEs. The approach extracts information contained in continuous seismic waveforms that might benefit detecting precursory signals.

58 GEOSCIENCES↗
DOE OSTI2023

Internal Structure of the Central Garlock Fault Zone From Ridgecrest Aftershocks Recorded by Dense Linear Seismic Arrays

Abstract We provide high‐resolution seismic imaging of the central Garlock fault using data recorded by two dense seismic arrays that cross the Ridgecrest rupture zone (B4) and the Garlock fault (A5). Analyses of fault zone head waves and P ‐wave delay times at array A5 show that the Garlock fault is a sharp bimaterial interface with P waves traveling ∼5% faster in the northern crustal block. The across‐fault velocity contrast agrees with regional tomography models and generates clear P ‐wave reflections in waveforms recorded by array B4. Kirchhoff migration of the reflected waves indicates a near‐vertical fault between 2 and 6 km depth. The P ‐wave delay times imply a ∼300‐m‐wide transition zone near the Garlock fault surface trace beneath array A5, offset to the side with faster velocities. The results provide important constraints for derivations of earthquake properties, simulations of ruptures and ground motion, and future imaging studies associated with the Garlock fault.

58 GEOSCIENCES↗