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At least 1,585 records · Page 88

Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 Complex

The entry of the SARS-CoV-2, a causative agent of COVID-19, into human host cells is mediated by the SARS-CoV-2 spike (S) glycoprotein, which critically depends on the formation of complexes involving the spike protein receptor-binding domain (RBD) and the human cellular membrane receptor angiotensin-converting enzyme 2 (hACE2). Using classical site density functional theory (SDFT) and structural bioinformatics methods, we investigate binding and conformational properties of these complexes and study the overlooked role of water-mediated interactions. Analysis of the three-dimensional reference interaction site model (3DRISM) of SDFT indicates that water mediated interactions in the form of additional water bridges strongly increases the binding between SARS-CoV-2 spike protein and hACE2 compared to SARS-CoV-1-hACE2 complex. By analyzing structures of SARS-CoV-2 and SARS-CoV-1, we find that the homotrimer SARS-CoV-2 S receptor-binding domain (RBD) has expanded in size, indicating large conformational change relative to SARS-CoV-1 S protein. Protomer with the up-conformational form of RBD, which binds with hACE2, exhibits stronger intermolecular interactions at the RBD-ACE2 interface, with differential distributions and the inclusion of specific H-bonds in the CoV-2 complex. Further interface analysis has shown that interfacial water promotes and stabilizes the formation of CoV-2/hACE2 complex. This interaction causes a significant structural rigidification of the spike protein, favoring proteolytic processing of the S protein for the fusion of the viral and cellular membrane. Moreover, conformational dynamics simulations of RBD motions in SARS-CoV-2 and SARS-CoV-1 point to the role in modification of the RBD dynamics and their impact on infectivity.

3DRISM↗

Delimitation of terrestrial impact craters by way of pseudotachylytic rock distribution

The determination of the shape and size of terrestrial impact craters is problematic, yet is critical to understanding cratering mechanics and for scaling bolide mass, volume, and impact velocity with crater size and target response. The problem is particularly difficult in older geological terrains (e.g. Precambrian) which are more likely to have suffered post-impact deformation and hence distortion of the original structure and/or where weathering may have partly removed or obscured its original shape. Traditionally, a number of features are used to assist us in determining the shape and size of an impact structure. These include the following: (1) the occurrence of faults, especially those disposed concentrically relative to the crater--the outermost ring faults being interpreted as indicating a viable minimum diameter; and (2) the development of so-called breccias, some of which are also associated with faults (e.g. the Sudbury Breccia developed within the target rocks of the Sudbury Structure of Onta rio, Canada). 'Breccia' is not a satisfactory term because a number of breccia-types exist at impact sites (e.g. fall-back breccias and in-situ brecciated target material). Of relevance to crater diameter determination is the recognition of discrete zones and fault- and shock-related pseudotachylyte. Pseudotachylyte is a rock type comprising a fine-grained, usually dark matrix containing clasts of minerals and/or rock derived from the country rock target material. It origin is normally attributed to high-speed slip (including vibration) along a slip surface (i.e. fault) or to the passage of a shock wave through the host material. The clasts can occur as angular fragments (i.e. like a breccia), but are more commonly developed as rounded to sub-rounded fragments. Significantly, the scale of these pseudotachylytes can range from sub-millimeter thick veinlets to dyke-like bodies up to 1 km or more thick. It is the latter, larger occurrence which has been referred to as 'breccia.' The smaller-sized occurrence is generally not recognized in the field, nor is it traditionally associated with its larger counterpart.

Spray, John G.↗

Lunar Observer Laser Altimeter observations for lunar base site selection

One of the critical datasets for optimal selection of future lunar landing sites is local- to regional-scale topography. Lunar base site selection will require such data for both engineering and scientific operations purposes. The Lunar Geoscience Orbiter or Lunar Observer is the ideal precursory science mission from which to obtain this required information. We suggest that a simple laser altimeter instrument could be employed to measure local-scale slopes, heights, and depths of lunar surface features important to lunar base planning and design. For this reason, we have designed and are currently constructing a breadboard of a Lunar Observer Laser Altimeter (LOLA) instrument capable of acquiring contiguous-footprint topographic profiles with both 30-m and 300-m along-track resolution. This instrument meets all the severe weight, power, size, and data rate limitations imposed by Observer-class spacecraft. In addition, LOLA would be capable of measuring the within-footprint vertical roughness of the lunar surface, and the 1.06-micron relative surface reflectivity at normal incidence. We have used airborne laser altimeter data for a few representative lunar analog landforms to simulate and analyze LOLA performance in a 100-km lunar orbit. We demonstrate that this system in its highest resolution mode (30-m diameter footprints) would quantify the topography of all but the very smallest lunar landforms. At its global mapping resolution (300-m diameter footprints), LOLA would establish the topographic context for lunar landing site selection by providing the basis for constructing a 1-2 km spatial resolution global, geodetic topographic grid that would contain a high density of observations (e.g., approximately 1000 observations per each 1 deg by 1 deg cell at the lunar equator). The high spatial and vertical resolution measurements made with a LOLA-class instrument on a precursory Lunar Observer would be highly synergistic with high-resolution imaging datasets, and will allow for direct quantification of critical slopes, heights, and depths of features visible in images of potential lunar base sites.

Garvin, James B.↗

Employing Machine Learning for New Particle Formation Identification and Mechanistic Analysis: Insights From a Six‐Year Observational Study in the Southern Great Plains

We present a supervised machine learning (ML) framework to automatically identify new particle formation (NPF) events and analyze key atmospheric factors associated with their occurrence and growth. We applied ML to detect NPF events using start time and particle concentrations across size ranges, while identifying atmospheric variables including ambient temperature, relative humidity, solar radiation intensity (SRI), wind speed, wind direction, boundary layer height, total organics, sulfate, nitrate, total surface area concentration, sulfur dioxide, and turbulent kinetic energy (TKE). We analyzed a 6-year data set from the Atmospheric Radiation Measurement at the Southern Great Plains (SGP) site in Oklahoma, USA. Using long-term ground-based measurements, we identified NPF events and applied Random Forest Classifiers, which achieved 90%–95% prediction accuracy. Feature importance analysis highlighted SRI, relative humidity, and ambient temperature as the most influential variables, contributing normalized importances of 28%, 17%, and 10%. Partial Dependence Plots (PDPs) indicated that higher SRI and lower relative humidity were critical in promoting NPF formation at SGP. Seasonally, NPF events were more frequent in winter (42.1%) and spring (35.5%), and least in summer (4.0%). Particle growth rates also exhibited a seasonal variation, with the lowest in winter (below 2 nm hr −1 ) and highest in late spring and early summer (exceeding 5 nm hr −1 ). Temperature, turbulent kinetic energy, and aerosol properties were the primary factors of growth rate variability. This study advances predictive modeling of NPF, offers insights for future campaign deployments, and demonstrates the effectiveness of ML in understanding the formation and growth of atmospheric aerosols.

54 ENVIRONMENTAL SCIENCES↗

Aerosol–Ice Formation Closure: A Southern Great Plains Field Campaign

Prediction of ice formation in clouds presents one of the grand challenges in the atmospheric sciences. Immersion freezing initiated by ice-nucleating particles (INPs) is the dominant pathway of primary ice crystal formation in mixed-phase clouds, where supercooled water droplets and ice crystals coexist, with important implications for the hydrological cycle and climate. However, derivation of INP number concentrations from an ambient aerosol population in cloud-resolving and climate models remains highly uncertain. We conducted an aerosol–ice formation closure pilot study using a field-observational approach to evaluate the predictive capability of immersion freezing INPs. The closure study relies on collocated measurements of the ambient size-resolved and single-particle composition and INP number concentrations. The acquired particle data serve as input in several immersion freezing parameterizations, which are employed in cloud-resolving and climate models, for prediction of INP number concentrations. We discuss in detail one closure case study in which a front passed through the measurement site, resulting in a change of ambient particle and INP populations. We achieved closure in some circumstances within uncertainties, but we emphasize the need for freezing parameterization of potentially missing INP types and evaluation of the choice of parameterization to be employed. Overall, this closure pilot study aims to assess the level of parameter details and measurement strategies needed to achieve aerosol–ice formation closure. Furthermore, the closure approach is designed to accurately guide immersion freezing schemes in models, and ultimately identify the leading causes for climate model bias in INP predictions.

58 GEOSCIENCES↗

AmeriFlux US-SRS Santa Rita Experimental Range Mesquite Savanna

This is the AmeriFlux version of the carbon flux data for the site US-SRS Santa Rita Experimental Range Mesquite Savanna. Site Description - The study site is located in the Santa Rita Experimental Range, approximately 45 km south of Tucson, Arizona, within the Sonoran Desert. The rangeland has undergone a shift from a semiarid grassland to a savanna due to the encroachment of the woody leguminous tree Prosopis velutina Woot., or velvet mesquite. A pair of adjacent watersheds of similar size ( 1.08 ha and 1.10 ha) was established to investigate the effects of mesquite removal on hydrologic processes. In 1974, diesel oil was applied basally to all trees in one watershed, with reapplication as needed and dead tree removal for wood, whereas the other watershed, where the flux tower is located, has continued in the woody plant encroachment process. In 2016, an herbicide process was applied to the area around the EC flux tower.

Vivoni, Enrique R.↗

AmeriFlux FLUXNET-1F US-SRS Santa Rita Savanna

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-SRS Santa Rita Savanna. This is the FLUXNET version of the carbon flux data for the site US-SRS Santa Rita Savanna produced by applying the standard ONEFlux (1F) software. Site Description - The study site is located in the Santa Rita Experimental Range, approximately 45 km south of Tucson, Arizona, within the Sonoran Desert. The rangeland has undergone a shift from a semiarid grassland to a savanna due to the encroachment of the woody leguminous tree Prosopis velutina Woot., or velvet mesquite. A pair of adjacent watersheds of similar size ( 1.08 ha and 1.10 ha) was established to investigate the effects of mesquite removal on hydrologic processes. In 1974, diesel oil was applied basally to all trees in one watershed, with reapplication as needed and dead tree removal for wood, whereas the other watershed, where the flux tower is located, has continued in the woody plant encroachment process. In 2016, an herbicide process was applied to the area around the EC flux tower.

Vivoni, Enrique R.↗

Automated Cloud Based Long Short-Term Memory Neural Network Based SWE Prediction

Snow derived water is a critical component of the US water supply. Measurements of the Snow Water Equivalent (SWE) and associated predictions of peak SWE and snowmelt onset are essential inputs for water management efforts. This paper aims to develop an integrated framework for real-time data ingestion, estimation, prediction and visualization of SWE based on daily snow datasets. In particular, we develop a data-driven approach for estimating and predicting SWE dynamics using the Long Short-Term Memory neural network (LSTM) method. Our approach uses historical datasets (precipitation, air temperature, SWE, and snow thickness) collected at NRCS Snow Telemetry (SNOTEL) stations to train the LSTM network and current year data to predict SWE behavior. The performance of our prediction was compared for different prediction dates and prediction training datasets. Our results suggest that the proposed LSTM network can be an efficient tool for forecasting the SWE timeseries, as well as Peak SWE and snowmelt timing. Results showed that the window size impacts the model performance (where the Nash Sutcliffe efficiency (NSE) ranged from 0.96 to 0.85 and the Rooted Mean Square Error (RMSE) ranged from 0.038 to 0.07) with an optimum number that should be calibrated for different stations and climate conditions. In addition, by implementing the LSTM prediction capability in a cloud based site-monitoring platform, we automate model-data integration. By making the data accessible through a graphical web interface and an underlying API which exposes both training and prediction capabilities. The associated results can be made easily accessible to a broad range of stakeholders.

54 ENVIRONMENTAL SCIENCES↗

Formation and Reconnection of Electron Scale Current Layers in the Turbulent Outflows of a Primary Reconnection Site

We simulate with 3D particle in cell, the spontaneous formation of turbulent outflows in an initially laminar 3D reconnecting current layer. We observe the formation of many secondary current layers and reconnection sites in the outflow. The approach we follow is to study each individual feature within the turbulent outflow. To identify all clusters of current in the outflow we use a clustering technique widely used in unsupervised machine learning: density-based spatial clustering of applications with noise. Once the clusters are identified we measure their size and compute reconnection indicators to establish which are undergoing reconnection. With this analysis we establish that the size of the current clusters reaches all the way from its initial system scale down to subelectron skin depth scale. We observe that the smaller current clusters are more prone to reconnecting and to releasing energy. We then find the process of reconnection of the smaller current cluster to be of the recently observed electron-only type that leaves the ions essentially unaffected.

79 ASTRONOMY AND ASTROPHYSICS↗

Meteoritic, lunar and Lonar impact chondrules.

Impact-generated silicate spherules from the Lonar Crater, India and from all Apollo sites are analogous to meteoritic chondrules (and some microtektites). Thus, the impact origin of chondrules, first proposed by Urey (1952) is a mechanism strongly supported by physical evidence from both the moon and the earth. Chondrites appear to be essentially impact breccias similar to lunar and Lonar microbreccias. The implications of this with regard to size and composition of the meteorite parent bodies are reviewed as well as the possible variations of element fractionation by volatilization-condensation.

Fredriksson, K.↗

Ar-40 intercept values and young apparent /K-40/-/Ar-40/ ages of five Apollo 15 fines

Correlations between Ar-40 and Ar-36 from size fractions of three Apollo 15 fines (15071, 15421, 15501) have been obtained. The Ar-40 intercept values of these fines and of 15091 and 15601 are generally lower than what one would expect for fines resulting from the comminution of rocks having ages of about 3.3 billion yr, typical for basalts of the landing site. This is interpreted to be the result of contamination by ray material from the Copernican age (equal or less than about 1 billion yr) craters, Autolycus and Aristillus, north of the landing site.

Jordan, J. L.↗

Investigation of turbulent diffusion in the extreme lower atmosphere

Turbulent diffusion in the extreme lower layer of the atmosphere (up to 5 m) has been investigated. Turbulent flow was simulated under dry, stable and calm conditions by means of a 3.04 m diameter fan installed at a field site situated on flat grassland. The ambient wind was continuously monitored by means of a cup anemometer placed outside the wake, and the temperature distribution was measured by four thermometers placed on an 18 m tower, also outside the wake. Balloons and red smoke were used to visualize the wake flow and investigate the predominant sizes of turbulent eddies and their streamwise behavior. The mean and turbulent velocities along the turbulence line were measured using an array of hot-wire anomometers. Results provide substantial verification of a recently proposed model (Koper and Sadeh, 1975; Koper et al., 1978) relating the Lagrangian to the Eulerian turbulent velocity autocorrelation. In this model the Lagrangian autocorrelation is given by a domain integral over a set of ordinary Eulerian autocorrelations acquired simultaneously at all points within the flow field in question, which is viewed as a turbulence 'box'.

Koper, C. A., Jr.↗

Microstructural development of protective Al2O3 scales

Microstructural characteristics of Al2O3 scales grown as protective coatings on NiCrAl alloys used in jet engines are described. The alloys were pure or doped with 0.3 percent Zr or Y and oxidized in 1 atm air at 1100 C for 0.1, 1 or 20.0 hr. The scales were then examined under a microscope. Transient epitaxial scales, formed during the 0.1 hr treatment and containing Ni, Cr and Al, consisted of a mosaic of subgrains and precipitates of different phases. The Y and Zr dopants had no effect on the nucleation site locations. The appearance of intergranular porosity at 0.1 hr was exacerbated after the 1 hr treatment. A bimodal void distribution appeared after 20 hr, when no porosity was evident. The detection of local areas of preferred orientation is taken as a spur to further studies of scale growth to gain control of the grain size or even to produce single crystal scales.

Smialek, J. L.↗

The stability of hibonite and other aluminous phases in silicate melts: Implications for the origin of hibonite-bearing inclusions

Phase fields in which hibonite (Hib) and silicate melt coexist with spinel (Sp), CaAl4O7 (CA2), gehlenitic melilite (Mel), anorthite (An), or corundum (Cor) in the system CaO-MgO-Al203-SiO2-TiO2 (CMAST) were determined and activity models developed for Mel and Hib solid solutions. Experimentally determined partition coefficients for Ti between Hib and coexisting melt, D sub t, vary from 0.8 to 2.1 and generally decrease with increasing TiO2 content in the liquid (L). Based on Ti partioning between Hib and melt, bulk inclusion compositions and Hib-saturated liquid use phase diagrams, the Hib in Fluffy Type A inclusions (FTA's) from Allende and at least some of the Hib from Hib-rich inclusions is relict; much of the Hib from Hib-glass spherules probably crystallized from a melt under nonequilibrium conditions. Bulk compositions for all of these Ca-Al-rich inclusions (CAI's) are consistent with an origin as Mel + Hib + Sp + perovskite (Pv) proto-inclusions in which Mel was partially altered. In some cases, the proto-inclusion was partially or completely melted with vaporization occurring over a period of time sufficient to remove any Na introduced by the alteration process but frequently insufficient to dissolve all of the original hibonite. If equilibration temperatures based on Hib-bearing CAI's reflect condensation in a cooling gas of solar composition, then Hib + Cor condensed at approximately 1260 C (referenced to 10 exp -3 atm) and Hib + Sp + Mel at approximately 1215 +/- 10 C. Simple thermochemical models for the substitution of trace elements into the Ca-site of meteoritic Hib suggest that virtually all Eu is divalent in early condensate Hibs but that Eu(2+)/Eu(3+) decreases by a factor of 20 or more during the course of condensation, primarily because the ratio is proportional to the partial pressure of Al, which decreases dramatically as aluminous phases condense. The relative sizes of Eu and Yb anomalies in meteoritic Hibs and CAI's may be influenced by this effect.

Beckett, J. R.↗

Altitude Differentiated Aerosol Extinction Over Tenerife (North Atlantic Coast) During ACE-2 by Means of Ground and Airborne Photometry and Lidar Measurements

Retrievals of spectral aerosol optical depths (tau(sub a)) by means of sun photometers have been undertaken in Tenerife (28 deg 16' N, 16 deg 36' W) during ACE-2 (June-July 1997). Five ground-based sites were located at four different altitudes in the marine boundary layer and in the free troposphere, from 0 to 3570 m asl. The goal of the investigation was to provide estimates of the vertical aerosol extinction over the island, both under clean and turbid conditions. Inversion of spectral tau(sub a) allowed to retrieve size distributions, from which the single scattering albedo omega(sub 0) and the asymmetry factor g could be estimated as a function of altitude. These parameters were combined to calculate aerosol forcing in the column. Emphasis is put on episodes of increased turbidity, which were observed at different locations simultaneously, and attributed to outbreaks of mineral dust from North Africa. Differentiation of tau(sub a) as a function of altitude provided the vertical profile of the extinction coefficient sigma(sub e). For dust outbreaks, aerosol extinction is concentrated in two distinct layers above and below the strong subsidence inversion around 1200 m asl. Vertical profiles of tau(sub a) and sigma(sub e) are shown for July 8. In some occasions, vertical profiles are compared to LIDAR observations, performed both at sea level and in the low free troposphere, and to airborne measurements of aerosol optical depths.

Formenti, P.↗

NASA Super Pressure Balloon

NASA is in the process of qualifying the mid-size Super Pressure Balloon (SPB) to provide constant density altitude flight for science investigations at polar and mid-latitudes. The status of the development of the 18.8 million cubic foot SPB capable of carrying one-tonne of science to 110,000 feet, will be given. In addition, the operating considerations such as launch sites, flight safety considerations, and recovery will be discussed.

Balloon↗

NASA Super Pressure Balloon

NASA is in the process of qualifying the mid-size Super Pressure Balloon (SPB) to provide constant density altitude flight for science investigations at polar and mid-latitudes. The status of the development of the 18.8 million cubic foot SPB capable of carrying one-tone of science to 110,000 feet, will be given. In addition, the operating considerations such as launch sites, flight safety considerations, and recovery will be discussed.

Super Pressure Balloon↗

Aerosol–Ice Formation Closure: A Southern Great Plains Field Campaign

Prediction of ice formation in clouds presents one of the grand challenges in the atmospheric sciences. Immersion freezing initiated by ice-nucleating particles (INPs) is the dominant pathway of primary ice crystal formation in mixed-phase clouds, where supercooled water droplets and ice crystals coexist, with important implications for the hydrological cycle and climate. However, derivation of INP number concentrations from an ambient aerosol population in cloud-resolving and climate models remains highly uncertain. We conducted an aerosol-ice formation closure pilot study using a field-observational approach to evaluate the predictive capability of immersion freezing INPs. The closure study relies on co-located measurements of the ambient size-resolved and single-particle composition and INP number concentrations. The acquired particle data serve as input in several immersion freezing parameterizations, that are employed in cloud-resolving and climate models, for prediction of INP number concentrations. We discuss in detail one closure case study in which a front passed through the measurement site, resulting in a change of ambient particle and INP populations. We achieved closure in some circumstances within uncertainties, but we emphasize the need for freezing parameterization of potentially missing INP types and evaluation of the choice of parameterization to be employed. Overall, this closure pilot study aims to assess the level of parameter details and measurement strategies needed to achieve aerosol-ice formation closure. The closure approach is designed to accurately guide immersion freezing schemes in models, and ultimately identify the leading causes for climate model bias in INP predictions.

ice formation↗