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At least 361 records · Page 20

Replication Data for: Neural network assisted analysis of bimetallic nanocatalysts using X-ray absorption near edge structure spectroscopy

The data underlying this published work have been made publicly available in this repository as part of the IMASC Data Management Plan. This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Satellite microwave observations of a storm complex: A comparative analysis

The hypothesis that cold events correspond to a particular stage in a class of thunderstorms was tested. That class is a storms class which updrafts are: (1) strong, broad and moist, and (2) extend well above the freezing level. Condition (1) implies strong mesoscale forcing. Condition (2) implies a tall updraft or a relatively low freezing level. Such storms should have big, intense radar echoes and cold, fast-growing anvils. The thunderstorm events were analyzed by radar, rain gauge and GOES infrared observations. Radar was the starting point for detection and definition of the hypothesized thunderstorms. The radar signature is compared to the signature of the storm in rain gauge observations, satellite infrared images and satellite microwave images.

Martin, D. W.↗

Mesoscale temperature and moisture fields from satellite infrared soundings

The combined use of radiosonde and satellite infrared soundings can provide mesoscale temperature and moisture fields at the time of satellite coverage. Radiance data from the vertical temperature profile radiometer on NOAA polar-orbiting satellites can be used along with a radiosonde sounding as an initial guess in an iterative retrieval algorithm. The mesoscale temperature and moisture fields at local 9 - 10 a.m., which are produced by retrieving temperature profiles at each scan spot for the BTPR (every 70 km), can be used for analysis or as a forecasting tool for subsequent weather events during the day. The advantage of better horizontal resolution of satellite soundings can be coupled with the radiosonde temperature and moisture profile both as a best initial guess profile and as a means of eliminating problems due to the limited vertical resolution of satellite soundings.

Hillger, D. W.↗

Integrated Modeling of Aerosol, Cloud, Precipitation and Land Processes at Satellite-Resolved Scales

In this talk, I will present recent results from a project led at NASA/GSFC, in collaboration with NASA/MSFC and JHU, focused on the development and application of an observation-driven integrated modeling system that represents aerosol, cloud, precipitation and land processes at satellite-resolved scales. The project, known as the NASA Unified WRF (NU-WRF), is funded by NASA's Modeling and Analysis Program, and leverages prior investments from the Air Force Weather Agency and NASA's Earth Science Technology Office (ESTO). We define "satellite-resolved" scales as being within a typical mesoscale atmospheric modeling grid (roughly 1-25 km), although this work is designed to bridge the continuum between local (microscale), regional (mesoscale) and global (synoptic) processes. NU-WRF is a superset of the standard NCAR Advanced Research WRF model, achieved by fully integrating the GSFC Land Information System (LIS, already coupled to WRF), the WRF/Chem enabled version of the Goddard Chemistry Aerosols Radiation Transport (GOCART) model, the Goddard Satellite Data Simulation Unit (SDSU), and boundary/initial condition preprocessors for MERRA and GEOS-5 into a single software release (with source code available by agreement with NASA/GSFC). I will show examples where the full coupling between aerosol, cloud, precipitation and land processes is critical for predicting local, regional, and global water and energy cycles, including some high-impact phenomena such as floods, hurricanes, mesoscale convective systems, droughts, and monsoons.

Peters-Lidard, Christa↗

Damage development in neutron-irradiated concrete in a test reactor: Hygro-thermal and mechanical simulations

This paper reports the development of a 3D mesoscale hygro-thermal-mechanical simulation approach to predict damage in concrete irradiated in a test reactor. This framework, developed in MOOSE, considers the effects of elevated temperature, moisture content, and high neutron fluence (energy threshold, E > 0.1 MeV) on the mortar and aggregates separately. The first-stage simulation implements hygro-thermal analysis to determine the temperature and RH inside the specimen as a function of imposed radiation energy. These are used as inputs to the second stage, which considers radiation-induced volumetric expansion (RIVE) of aggregates, and creep, shrinkage, and stress-strain response of mortar to predict the expansion, stresses, and damage in specimens made using different coarse aggregates and subjected to different irradiation times. The irradiation time-dependent damage in the mortar is expressed using an isotropic damage parameter. This multi-physics model serves as a predictive tool for damage quantification in concrete due to neutron irradiation.

36 MATERIALS SCIENCE↗

Regional Studies and Applications with a Variable Resolution Stretched Grid Data Assimilation System

The variable resolution stretched grid (SG) version of the Goddard Earth Observing System (GEOS) Data Assimilation System (DAS) incorporating the GEOS SG-GCM, is used for regional analysis, forecast, and climate applications. The region of interest with enhanced horizontal resolution, mostly used in experiments, is a rectangle over the U.S. The SG-DAS is capable of reproducing regional mesoscale fields, patterns and diagnostics that are not produced by the medium uniform resolution run with the same amount of grid points as for the SG. The SG-DAS regional analyses and diagnostics are used for: validation of regional climate simulation experiments produced with the SG-GCM for the U.S. 1988 summer drought; and are planned to be used for atmospheric chemistry transport experiments. Also, a case study is conducted on a super-typhoon development in December 1997. The SG-DAS appears to be a viable candidate for a variety of regional studies and applications.

Fox-Rabinovitz, Michael↗

An analysis of the AVE-SESAME I period using statistical structure and correlation functions

Structure and correlation functions are used to describe atmospheric variability during the 10-11 April day of AVE-SESAME 1979 that coincided with the Red River Valley tornado outbreak. The special mesoscale rawinsonde data are employed in calculations involving temperature, geopotential height, horizontal wind speed and mixing ratio. Functional analyses are performed in both the lower and upper troposphere for the composite 24 h experiment period and at individual 3 h observation times. Results show that mesoscale features are prominent during the composite period. Fields of mixing ratio and horizontal wind speed exhibit the greatest amounts of small-scale variance, whereas temperature and geopotential height contain the least. Results for the nine individual times show that small-scale variance is greatest during the convective outbreak. The functions also are used to estimate random errors in the rawinsonde data. Finally, sensitivity analyses are presented to quantify confidence limits of the structure functions.

Fuelberg, H. E.↗

A predictive modeling tool for damage analysis and design of hydrogen storage composite pressure vessels

In this study, a predictive modeling tool is developed for damage analysis and design of hydrogen (H 2 ) storage composite pressure vessels. It integrates micromechanics of matrix cracking into a continuum damage mechanics (CDM) description for damage evolution, and three-dimensional (3D) finite element (FE) modeling of the vessel structural response. At the scale of the composite layer (mesoscale), the temperature-dependent stiffness reduction law in terms of the damage variable for transverse matrix cracking is computed using an Eshelby-Mori-Tanaka approach for the initial composite thermoelastic properties and a self-consistent model for the stiffness reduction as a function of the damage variable. While transverse matrix cracking obeying a damage evolution relation can progressively evolve from an initiation to a saturation state, fiber failure is predicted by a micromechanical fiber rupture criterion that accounts for the fiber strength and matrix stress. The implementation of this integrated multiscale modeling model into a 3D FE formulation enables damage analysis and design of H 2 storage composite pressure vessels. The developed tool is illustrated through 3D damage analyses of a cryogenically compressed H 2 storage vessel model subjected to thermomechanical loadings to investigate effects of the helical layer fiber orientation and loading scenario on damage development, vessel integrity and burst pressure.

08 HYDROGEN↗

Recreating the California New Year's Flood Event of 1997 in a Regionally Refined Earth System Model

Abstract The 1997 New Year's flood event was the most costly in California's history. This compound extreme event was driven by a category 5 atmospheric river that led to widespread snowmelt. Extreme precipitation, snowmelt, and saturated soils produced heavy runoff causing widespread inundation in the Sacramento Valley. This study recreates the 1997 flood using the Regionally Refined Mesh capabilities of the Energy Exascale Earth System Model (RRM‐E3SM) under prescribed ocean conditions. Understanding the processes causing extreme events informs practical efforts to anticipate and prepare for such events in the future, and also provides a rich context to evaluate model skill in representing extremes. Three California‐focused RRM grids, with horizontal resolution refinement of 14 km down to 3.5 km, and six forecast lead times, 28 December 1996 at 00Z through 30 December 1996 at 12Z, are assessed for their ability to recreate the 1997 flood. Planetary to synoptic scale atmospheric circulations and integrated vapor transport are weakly influenced by horizontal resolution refinement over California. Topography and mesoscale circulations, such as the Sierra barrier jet, are better represented at finer horizontal resolutions resulting in better estimates of storm total precipitation and storm duration snowpack changes. Traditional time‐series and causal analysis frameworks are used to examine runoff sensitivities state‐wide and above major reservoirs. These frameworks show that horizontal resolution plays a more prominent role in shaping reservoir inflows, namely the magnitude and time‐series shape, than forecast lead time, 2‐to‐4 days prior to the 1997 flood onset.

54 ENVIRONMENTAL SCIENCES↗

Statistical analysis and use of VAS radiance data

Researchers goals are to describe the information content of Vertical Atmospheric Sounder (VAS) radiance data, especially the 6.7 micrometers water vapor channel, to better interpret the atmosphere's water vapor structure from 6.7 micrometers imagery, and to investigate new analysis and forecasting techniques utilizing retrieved VAS soundings. Researchers made major progress toward these goals during FY-85. They are investigating 6.7 micrometer imagery on 6 to 7 March 1982, a day when special mesoscale ground truth data were collected during the 1982 atmospheric variability experiment/vertical amospheric sounder (AVE/VAS) field experiment. A dark (dry) image streak having mesoscale details was located over the special data region, and it provides the major focus of the case study. Mesoscale radiosonde-derived humidity data are found to verify fine scale features of the image that are not evident from the standard National Weather Service network. Thus, VAS imagery is a reliable detector of mesoscale moisture structure during this case. To investigate causes for the image streak, researchers are calculating water vapor budgets. Subsidence is found to be a factor in the current case as well; however, patterns of descent are not related to the jet streak according to traditional conceptual models. Thus, it appears that more research into jet stream dynamics is needed in order to better interpret 6.7 micrometer imagery.

Fuelberg, H. E.↗

Cirrus cloud spectra and layers observed during the FIRE and GASP projects

A general characterization is developed for cirrus clouds in terms of their spectra, shapes, optical thicknesses, and radiative properties for use in numerical models. Data sets from the Global Atmospheric Sampling Project (GASP) of the upper troposphere and the First ISCCP Regional Experiment (FIRE) are combined and analyzed to study general traits of cirrus clouds. A definition is given for 2D turbulence, and the GASP and FIRE data sets are examined with respect to cirrus layers and entrainment and to dominant turbulent scales. The approach employs conditional sampling in cloudy and clear air, power-spectral analysis, and mixing-line-type diagrams. Evidence is given for a well mixed cloud deck and for the tendency of cirrus to be formed in multilayer structures. The results are of use in mesoscale and global circulation models which predict cirrus, in small-scale cirrus modeling, and in studying the role of gravity waves in the horizontal structure of upper tropospheric clouds.

Flatau, Piotr J.↗

The diurnal interaction between convection and peninsular-scale forcing over South Florida

One of the outstanding problems in modern meterology is that of describing in detail the manner in which larger scales of motion interact with, influence and are influenced by successively smaller scales of motion. The present investigation is concerned with a study of the diurnal evolution of convection, the interaction between the peninsular-scale convergence and convection, and the role of the feedback produced by the cloud-scale downdrafts in the maintenance of the convection. Attention is given to the analysis, the diurnal cycle of the network area-averaged divergence, convective-scale divergence, convective mass transports, and the peninsular scale divergence. The links established in the investigation between the large scale (peninsular), the mesoscale (network), and the convective scale (cloud) are found to be of fundamental importance to the understanding of the initiation, maintenance, and decay of deep precipitating convection and to its theoretical parameterization.

Cooper, H. J.↗

Decoupling Complex Multi–Length–Scale Morphology in Non–Fullerene Photovoltaics with Nitrogen K–Edge Resonant Soft X–ray Scattering

Complex morphology in organic photovoltaics (OPVs) and other functional soft materials commonly dictates performance. Such complexity in OPVs originates from the mesoscale kinetically trapped non-equilibrium state, which governs device charge generation and transport. Resonant soft X-ray scattering (RSoXS) has been revolutionary in the exploration of OPV morphology in the past decade due to its chemical and orientation sensitivity. However, for non-fullerene OPVs, RSoXS analysis near the carbon K-edge is challenging, due to the chemical similarity of the materials used in active layers. Here, an innovative approach is provided by nitrogen K-edge RSoXS (NK-RSoXS), utilizing the spatial and orientational contrasts from the cyano groups in the acceptor materials, which allows for determination of phase separation. NK-RSoXS clearly visualizes the combined feature sizes in PM6:Y6 blends from crystallization and liquid-liquid demixing, while PM6:Y6:Y6-BO ternary blends with reduced phase-separation size and enhanced material crystallization can lead to current amplification in devices. Nitrogen is common in organic semiconductors and other soft materials, and the strong and directional N 1s → π* resonances make NK-RSoXS a powerful tool to uncover the mesoscale complexity and open opportunities to understand heterogeneous systems.

36 MATERIALS SCIENCE↗

Alumina – Stabilized SEI and CEI in Potassium Metal Batteries

Aluminum oxide (Al 2 O 3 ) nanopowder is spin-coated onto both sides of commercial polypropene separator to create artificial solid-electrolyte interphase (SEI) and artificial cathode electrolyte interface (CEI) in potassium metal batteries (KMBs). Here, this significantly enhances the stability, including of KMBs with Prussian Blue (PB) cathodes. For example, symmetric cells are stable after 1,000 cycles at 0.5 mA/cm 2 –0.5 mAh/cm 2 and 3.0 mA/cm 2 –0.5 mAh/cm 2 . Alumina modified separators promote electrolyte wetting and increase ionic conductivity (0.59 vs. 0.2 mS/cm) and transference number (0.81 vs. 0.23). Cryo-stage focused ion beam (cryo-FIB) analysis of cycled modified anode demonstrates dense and planar electrodeposits, versus unmodified baseline consisting of metal filaments (dendrites) interspersed with pores and SEI. Alumina-modified CEI also suppresses elemental Fe crossover and reduces cathode cracking. Mesoscale modeling of metal – SEI interactions captures crucial role of intrinsic heterogeneities, illustrating how artificial SEI affects reaction current distribution, conductivity and morphological stability.

25 ENERGY STORAGE↗

A Comparison of the Diurnal Variation of Rainfall in the LBA Area Derived from Satellite Infrared Observations and Raingages

In this paper we will present results from the application of a satellite infrared (IR) technique for estimating rainfall over northern South America. Our main objectives are to examine the diurnal variability of rainfall and to investigate the relative contributions from the convective and stratiform components. Estimates for Jan-Apr. 1999 will be presented for a large(30 by 50 degree) area that includes the Amazon Basin and the Large-Scale Biosphere-Atmosphere (LBA) study area. An analysis of the LBA raingage has begun, and results from the analysis of the gage-derived diurnal cycle will be compared to the satellite estimates. See the attached figure for preliminary results. Also, we hope to perform a comparison of results with LBA case studies of mesoscale convective systems using TOGA and S-bands radars. Future calibration of the IR technique using rain estimates from Tropical Rainfall Measuring Mission (TRMM) is anticipated.

Negri, Andrew J.↗

Three-Dimensional High Fidelity Progressive Failure Damage Modeling of NCF Composites

Performance prediction of off-axis laminates is of significant interest in designing composite structures for energy absorption. Phenomenological models available in most of the commercial programs, where the fiber and resin properties are smeared, are very efficient for large scale structural analysis, but lack the ability to model the complex nonlinear behavior of the resin and fail to capture the complex load transfer mechanisms between the fiber and the resin matrix. On the other hand, high fidelity mesoscale models, where the fiber tows and matrix regions are explicitly modeled, have the ability to account for the complex behavior in each of the constituents of the composite. However, creating a finite element model of a larger scale composite component could be very time consuming and computationally very expensive. In the present study, a three-dimensional mesoscale model of non-crimp composite laminates was developed for various laminate schemes. The resin material was modeled as an elastic-plastic material with nonlinear hardening. The fiber tows were modeled with an orthotropic material model with brittle failure. In parallel, new stress based failure criteria combined with several damage evolution laws for matrix stresses were proposed for a phenomenological model. The results from both the mesoscale and phenomenological models were compared with the experiments for a variety of off-axis laminates.

Aitharaju, Venkat↗

Simulating Catalysis with Realistic Pellet Geometries Using Mesoflow: A Case Study of Catalytic Propane Dehydrogenation

We present a case study of catalytic propane dehydrogenation with our open-source multiphysics solver, Mesoflow. The solver was developed to simulate reactive flow coupled to heterogeneous catalytic reactions and deactivation in the context of complex, mesoscale geometry. The method leverages cartesian block-structured adaptive mesh refinement to capture realistic catalyst microstructural features acquired directly from X-ray computed tomography data. A kinetic model for propane dehydrogenation and catalyst deactivation was developed based on temporal analysis of products (TAP) reactor experiments. The TAP reactor experiments allow for precise characterization of intrinsic kinetic reaction steps which are implemented into Mesoflow simulations to model the spatial and temporal evolution of reactants, products, and catalyst active sites. The short-term and long-term deactivation behavior is studied by using XCT data collected from fresh and aged catalyst pellets, which exhibit different microstructural features. This study employs time-splitting algorithms to connect disparate reaction and flow timescales, enabling the simulations to achieve realistic deactivation timescales on the order of minutes while the flow time-scales for small particles (100 microns) are several milliseconds. We also introduce a flexible automated python script that writes the necessary files to construct a Mesoflow simulation from user-created chemical mechanisms. We will also introduce a few new features that are added to Mesoflow such as higher order schemes, implicit chemistry integrators and the ability to run on AMD and NVIDIA graphics-processing-units.

AMReX↗