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At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

The encapsulation and commoditization of electronic structure arise naturally as interoperability, and the use of nontraditional compute resources (e.g., new hardware accelerators, cloud computing) remains important for the computational chemistry community. Here, we present TERACHEM CLOUD, a high-performance computing service (HPCS) that offers on-demand electronic structure calculations on both traditional HPC clusters and cloud-based hardware. The framework is designed using off-the-shelf web technologies and containerization to be extremely scalable and portable. Within the HPCS model, users can quickly develop new methods and algorithms in an interactive environment on their laptop while allowing TERACHEM CLOUD to distribute ab initio calculations across all available resources. This approach greatly increases the accessibility of hardware accelerators such as graphics processing units (GPUs) and flexibility for the development of new methods as additional electronic structure packages are integrated into the framework as alternative backends. Cost-performance analysis indicates that traditional nodes are the most cost-effective long-term solution, but commercial cloud providers offer cutting-edge hardware with competitive rates for short-term large-scale calculations. We demonstrate the power of the TERACHEM CLOUD framework by carrying out several showcase calculations, including the generation of 300,000 density functional theory energy and gradient evaluations on medium-sized organic molecules and reproducing 300 fs of nonadiabatic dynamics on the B800-B850 antenna complex in LH2, with the latter demonstration using over 50 Tesla V100 GPUs in a commercial cloud environment in 8 h for approximately $1250.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

On the remote sensing of cloud properties from satellite infrared sounder data

A method for remote sensing of cloud parameters by using infrared sounder data has been developed on the basis of the parameterized infrared transfer equation applicable to cloudy atmospheres. The method is utilized for the retrieval of the cloud height, amount, and emissivity in 11 micro m region. Numerical analyses and retrieval experiments have been carried out by utilizing the synthetic sounder data for the theoretical study. The sensitivity of the numerical procedures to the measurement and instrument errors are also examined. The retrieved results are physically discussed and numerically compared with the model atmospheres. Comparisons reveal that the recovered cloud parameters agree reasonably well with the pre-assumed values. However, for cases when relatively thin clouds and/or small cloud fractional cover within a field of view are present, the recovered cloud parameters show considerable fluctuations. Experiments on the proposed algorithm are carried out utilizing High Resolution Infrared Sounder (HIRS/2) data of NOAA 6 and TIROS-N. Results of experiments show reasonably good comparisons with the surface reports and GOES satellite images.

Yeh, H. Y. M.↗
DOE OSTI2023

Evaluation of present-day extreme precipitation over the United States: an inter-comparison of convection and dynamic permitting configurations of E3SMv1

Abstract Accurate simulation of the present-day characteristics of mean and extreme precipitation at regional scales remains a challenge for Earth system models, which is due in part to deficiencies in model physics such as convective parameterization (CP), and coarse resolution. High horizontal resolution (HR, ∼25 km) and multiscale modeling framework (MMF, i.e. replacing conventional CP with embedded km-scale cloud-resolving models) are two promising directions that could help improve the interaction between subgrid-scale physical processes and large-scale climate. Here, we evaluate simulated extreme precipitation over the United States (US) across three configurations (i.e. low-resolution [LR], HR, and MMF) of the Energy Exascale Earth System Model (E3SMv1) and intercompare them against two gridded observation datasets (climate prediction center daily US precipitation and integrated multi-satellite retrievals for global precipitation measurement). We assess the model’s ability to simulate very heavy seasonal precipitation (illustrated by the difference between the 99th and 90th percentile values) as well as the spatial distributions of several extreme precipitation indices defined by the expert team on climate change detection and indices. Our results show that both the dry (i.e. consecutive dry days (CDD)) and wet (i.e. consecutive wet days, maximum 5 day precipitation, and very wet days) extremes evaluated herein show some improvement as well as degradation with MMF and HR relative to LR. These results vary across seasons and US subregions. For instance, only the very heavy precipitation of winter is improved with MMF and HR. Both configurations alleviate the well-known drizzling bias evident in LR across both winter and summer in many parts of the US, largely due to the overall improvement in intensity and frequency of precipitation. Additionally, our results suggest that while E3SMv1-MMF has higher intensity rates when it does rain, it has too many CDD during the summer, contributing to a low mean precipitation bias.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1973

Molecule formation. I - In normal H I clouds. II - In interstellar shock waves.

The formation of simple molecules and their role in the chemistry and physics of the interstellar medium is considered. The requirements for recombination reactions to occur on interstellar grains with the subsequent buildup of a molecular mantle are discussed. Together with a discussion of depletion and heating of the evolving gas, this forms the basis for a treatment of the precollision history of dust and gas. All the chemical reactions included in the calculations are given, as well as the results of calculations for two values of the intercloud pressure and for a range of cloud masses. Shock waves in clouds whose precollision history has been calculated are treated, followed by discussion of the shock structure and the dynamics of the grains. The process of sputtering is treated, and expressions are given for the cooling rates, including cooling due to the molecules formed behind the shock front. All the chemical reactions included in the calculations are given, as well as the results of calculations for a range of shock velocities and initial molecular hydrogen abundances.

Aannestad, P. A.↗
NASA NTRS1982

Impulsive plasma transport through the magnetopause

The considered investigation is concerned with a study of the process of localized plasma entry on the basis of first principles. Since the magnetopause often moves at high velocities, an induction electric field must be involved. Attention is given to the case in which the adjacent magnetopause is at rest. Occasionally, a frame moving with the magnetopause in the interaction region is also considered. The employed model is based on the observations provided by ISEE. The considered plasma irregularity, which is denominated a 'cloud', may not have to be a large enhancement in number density or velocity. An examination of the involved physical relations shows that the plasma will create its own electric field, via a polarization current, to make possible a penetration through the magnetopause by the cloud. At the magnetopause the polarization current creates a charge separation electric field which promotes (rather than inhibits) continued flow through the moving magnetopause.

Heikkila, W. J.↗
DOE OSTI2023

Arctic Aerosol Sources and Mixing States Field Campaign Report

The Arctic is warming at a faster rate than anywhere else on Earth, with rapidly shrinking sea ice extent transforming the region. Depending on chemical and physical properties, atmospheric aerosols directly scatter and/or absorb radiation, serve as cloud droplet and/or ice crystal nuclei, and/or reduce the reflectiveness of the snow surface, thereby altering the atmospheric energy budget. There is a wide spread in the magnitude of simulated arctic aerosol radiative forcing, and significant differences in aerosol concentration levels and seasonal cycles often exist between models and observations. Increasing local natural and anthropogenic emissions are significant, with uncertain climate impacts due to complex feedbacks. Model evaluations, however, are limited by the dearth of arctic aerosol observations available and an inadequate understanding of arctic aerosol processes. The majority of previous arctic aerosol observations have been made through intensive spring/summer field campaigns, with few intensive measurement studies focused on the fall-winter transition, a period when freeze-up is occurring later and thinning sea ice is resulting in wintertime ice fracturing. Aerosol monitoring at arctic coastal stations has provided knowledge of long-term seasonal trends in aerosol concentrations. The completed ARM field campaign addresses observational and knowledge gaps through detailed aerosol size and chemical composition measurements during the fall-winter transition in the coastal Arctic and through the entire annual cycle in the central Arctic. The observations are improving our understanding of the sources and processes controlling the aerosol population in the rapidly changing Arctic.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1982

Antarctic sea ice concentrations inferred from Nimbus 5 ESMR and Landsat imagery

Landsat Multispectral Scanner near-infrared band images (MSS-7) are used to calculate Antarctic ice concentration values and these results are quantitatively compared to those derived from Nimbus 5 electrically scanning microwave radiometer (ESMR) brightness temperature data. The set of images includes regions near the ice edge and near the continental boundary during late winter or spring. The percentage of ice cover is derived from the microwave data, using an algorithm that incorporates the brightness temperature emissivity and interpolated climatological physical temperatures and that is not dependent on spatial resolution. Cloud-free Landsat images are used to provide an alternative determination of large-scale ice concentrations, but this method is limited in its ability to resolve individual ice flows, especially near the ice edge. A proportional classification procedure is applied to Landsat data based on observed reflection and the results are correlated with similarly-derived ESMR ice concentration values. The corresponding ice concentration values are found to agree to + or - 15%, with the largest uncertainties occurring in regions of low ice concentration.

Comiso, J. C.↗
NASA NTRS1987

Interstellar processes; Proceedings of the Symposium, Grand Teton National Park, WY, July 1-7, 1986

The conference presents papers on the Milky Way as a galaxy; observations of components of the interstellar medium; interstellar magnetic properties; interstellar processes on a galactic scale; dynamical processes in interstellar clouds; interstellar dust grains; interstellar chemical processes; and heating, cooling, and radiative processes. Attention is given to H2 in the Galaxy, hot interstellar gas in the Galactic disk and halo, interstellar magnetic fields, cloud formation and destruction, theoretical approaches to interstellar turbulence, and infrared absorption and emission characteristics of interstellar PAHs. Other topics include gas phase chemical processes in molecular clouds, the chemical evolution of galaxies, and the atomic and molecular physics of interstellar heating and cooling.

Hollenbach, David J.↗
NASA NTRS1990

The effect of suspended particles on Jean's criterion for gravitational instability

The effect that the proper inclusion of suspended particles has on Jeans' criterion for the self-gravitational instability of an unbounded nonrotating adiabatic gas cloud is examined by formulating the appropriate model system, introducing particular physically plausible equations of state and constitutive relations, performing a linear stability analysis of a uniformly expanding exact solution to these governing equations, and exploiting the fact that there exists a natural small material parameter for this problem given by N sub 1/n sub 1, the ratio of the initial number density for the particles to that for the gas. The main result of this investigation is the derivation of an altered criterion which can substantially reduce Jeans' original critical wavelength for instability. It is then shown that the existing discrepancy between Jeans' theoretical prediction using and actual observational data relevant to the Andromeda nebula M31 can be accounted for by this new criterion of assuming suspended particles of a reasonable grain size and distribution to be present.

Wollkind, David J.↗
NASA NTRS1993

Far-infrared line images of dwarf galaxies

Irregular dwarf galaxies are about ten times more widespread in the universe than regular spiral galaxies. They are characterized by a relatively low metallicity, i.e., lower abundance of the heavier elements (metals) with respect to hydrogen than in the solar neighborhood. These heavier elements in the form of molecules, atoms, or ions, which have radiative transitions in the infrared play a decisive role in the energy balance of the ISM and thereby for the formation of stars. Dwarf galaxies are thus model cases for the physical conditions in the early phase of the universe. Large Magellanic Cloud: 30 Doradus. The two nearest dwarf galaxies are the Magellanic clouds at a distance approximately 50 kpc. The LMC contains 30 Dor, a region with young, extremely massive stars which strongly interact with the surrounding ISM on account of their stellar winds and intense UV radiation. 30 Dor is the brightest object in the LMC at almost all wavelengths.

Poglitsch, A.↗
NASA NTRS1992

Experience of the JPL Exploratory Data Analysis Team at validating HIRS2/MSU cloud parameters

Validation of the HIRS2/MSU cloud parameters began with the cloud/climate feedback problem. The derived effective cloud amount is less sensitive to surface temperature for higher clouds. This occurs because as the cloud elevation increases, the difference between surface temperature and cloud temperature increases, so only a small change in cloud amount is needed to effect a large change in radiance at the detector. By validating the cloud parameters it is meant 'developing a quantitative sense for the physical meaning of the measured parameters', by: (1) identifying the assumptions involved in deriving parameters from the measured radiances, (2) testing the input data and derived parameters for statistical error, sensitivity, and internal consistency, and (3) comparing with similar parameters obtained from other sources using other techniques.

Kahn, Ralph↗
NASA NTRS1994

Al III, Si IV, and C IV absorption toward zeta Ophiuchi: Evidence for photionized and collisionally ionized gas

We present Goddard High-Resolution Spectrograph observations at 3.5 km/s resolution and signal-to-noise ratios of 30 to 60 for the Al III, Si IV, and N V absorption lines in the far-ultraviolet spectrum of the O9.5 V star zeat Ophiuchi. The measurement reveal three types of highly ionized gas along the 140 pc line of sight. (1) Narrow components of Al III (b = 4.3 km/s, the mean value of (v(helio)) = -7.8 km/s; b = 3.2 km/s, the mean value of (v(sub helio)) = -14.4 km/s) and Si IV (b = 5.3 km/s, the mean value of (v(sub helio)) = -15.0 km/s) trace photionized gas in the expanding H II region surrounding zeta Oph. The observed magnitude and direction of the velocity offset between the Al III and Si IV profiles can be explained by models of H II regions that incorporate expansion. Narrow C IV absorption associated with the H II region is not detected. Predictions of the expected amounts of Si IV and C IV overestimate the column densities of these ions by factors of 30 and more than 10, respectively. The discrepancy may be due to the effects of elemental depletions in the gas and/or to the interaction of the stellar wind with surrounding matter. (2) Broad (b = 15 to 18 km/s) and weak Si IV and C IV absorption components are detected near the mean value of (v(sub helio)) = -26 km/s. The high-ionization species associated with these absorption components are probably produced by electron collisional ionization in a heated gas. This absorption may be physically related to the zeta Oph bow shock ot to a cloud complex situated within the local interstellar medium at d less than 60 pc. The C IV to Si IV column density ratio in this gas is 8, a factor of 6 less than conductive interface models predict, but this discrepancy may be removed by considering the effects of self-photoionization within the cooling gas in the model calculations. (3) A broad (b = 13 km/s) and weak C IV absorption feature detected at the mean value of (v(sub helio)) = -61 km/s is not seen in other species. We tentatively ascribe this absorption to gas in a postshock ragion of an optically thin shock in the zeta Oph stellar wind.

Sembach, Kenneth R.↗
NASA NTRS2001

Self-Assembling Amphiphilic Molecules: A Possible Relationship Between Interstellar Chemistry and Meteoritic Organics

Interstellar gas and dust comprise the primary material from which the solar system formed. Evidence that some of this material was organic in nature and survived incorporation into the protosolar nebula is provided by the presence of deuterium-enriched organics in meteorites and interplanetary dust particles. Once the inner planets had sufficiently cooled, late accretionary infall of meteoroids and cosmic dust must have seeded them with some of these complex organic compounds. Delivery of such extraterrestrial compounds may have contributed to the organic inventory necessary for the origin of life. Interstellar ices, the building blocks of comets, tie up a large fraction of the biogenic elements available in molecular clouds. In our efforts to understand their synthesis, chemical composition, and physical properties, we report here that a complex mixture of molecules is produced by ultraviolet (UV) photolysis of realistic, interstellar ice analogs, and that some of the components have properties relevant to the origin of life, including the ability to self-assemble into vesicular structures.

Sandford, Scott A.↗
NASA NTRS2003

Sensor Calibration and Ocean Products for TRMM Microwave Radiometer

During the three years of finding, we have carefully corrected for two sensor/platform problems, developed a physically based retrieval algorithm to calculate SST, wind speed, water vapor, cloud liquid water and rain rates, validated these variables, and demonstrated that satellite microwave radiometers can provide very accurate SST retrievals through clouds. Prior to this, there was doubt by some scientists that the technique of microwave SST retrieval from satellites is a viable option. We think we have put these concerns to rest, and look forward to making microwave SSTs a standard component of the Earth science data sets. Our TMI SSTs were featured on several network news broadcasts and were reported in Science magazine. Additionally, we have developed a SST algorithm for VIRS to facilitate IR/MW inter-comparisons and completed research into diurnal cycles and air-sea interactions.

Wentz, Frank J.↗
NASA NTRS2002

Data from TRMM Field Experiments at the Goddard Earth Sciences (GES) DISC DAAC Tropical Rainfall Measuring Mission Field Experiments (TRMM FEs)

The basic objectives of TRMM Field Experiments (FEs) are to evaluate the physical assumptions made by TRMM. rainfall algorithms, initialize and validate the cloud resolving models, test latent heating retrievals from TRMM mea- surements, and evaluate methods to estimate rainfall and latent heating from ground-based radars. The field experiments were designed as a group, so that specific measure ments could be compared between experiments in order to gain insight into the regional dependence of any findings. The TExas FLorida UNderflight Experiments (TEFLUN) were designed to provide validation measurements for TRMM and for the enhancement of TRMM precipitation algorithms. TEFLUN-A focused on east Texas. TEFLUN-B was conducted in close coordination with the Third Convection And Moisture Experiment (CAMEX-3) in Florida. The TRMM-LBA was conducted in coordination with the Large Scale Biosphere-Atmosphere Experiment in Amazonia (LBA). The LBA objectives are to further our understanding of the climatological, ecological, bie geochemical, and hydrological processes in Amazonia and the impact of land use/land change on these processes. Specifically, TRMM-LBA addressed issues related to land precipitation algorithms. The Kwa jalein Experiment (KWAJEX), conducted on the Kwajalein Island in the Republic of Marshall Islands (RMI), was designed to address issues of TRMM products over the ocean. The purpose of the South China Sea Monsoon Experiment (SCSMEX) was to study the water and energy cycle of the Asian monsoon in order to provide better understanding and improve prediction. and instruments of the TRMM FEs. The platforms and instruments of the TRMM FEs are given.

Source record↗
NASA NTRS2001

Self-assembling amphiphilic molecules: Synthesis in simulated interstellar/precometary ices

Interstellar gas and dust constitute the primary material from which the solar system formed. Near the end of the hot early phase of star and planet formation, volatile, less refractory materials were transported into the inner solar system as comets and interplanetary dust particles. Once the inner planets had sufficiently cooled, late accretionary infall seeded them with complex organic compounds [Oro, J. (1961) Nature (London) 190, 389-390; Delsemme, A. H. (1984) Origins Life 14, 51-60; Anders, E. (1989) Nature (London) 342, 255-257; Chyba, C. F. & Sagan, C. (1992) Nature (London) 355, 125-131]. Delivery of such extraterrestrial compounds may have contributed to the organic inventory necessary for the origin of life. Interstellar ices, the building blocks of comets, tie up a large fraction of the biogenic elements available in molecular clouds. In our efforts to understand their synthesis, chemical composition, and physical properties, we report here that a complex mixture of molecules is produced by UV photolysis of realistic, interstellar ice analogs, and that some of the components have properties relevant to the origin of life, including the ability to self-assemble into vesicular structures.

Meteoroids↗