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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dynamical phase-field model of coupled electronic and structural processes

Abstract Many functional and quantum materials derive their functionality from the responses of both their electronic and lattice subsystems to thermal, electric, and mechanical stimuli or light. Here we propose a dynamical phase-field model for predicting and modeling the dynamics of simultaneous electronic and structural processes and the accompanying mesoscale pattern evolution under static or ultrafast external stimuli. As an illustrative example of application, we study the transient dynamic response of ferroelectric domain walls excited by an ultrafast above-bandgap light pulse. We discover a two-stage relaxational electronic carrier evolution and a structural evolution containing multiple oscillational and relaxational components across picosecond to nanosecond timescales. The phase-field model offers a general theoretical framework which can be applied to a wide range of functional and quantum materials with interactive electronic and lattice orders and phase transitions to understand, predict, and manipulate their ultrafast dynamics and rich mesoscale evolution dynamics of domains, domain walls, and charges.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Initialization of a mesoscale model for April 10, 1979, using alternative data sources

A 35 km grid limited area mesoscale model was initialized with high density SESAME radiosonde data and high density TIROS-N satellite temperature profiles for April 10, 1979. These data sources were used individually and with low level wind fields constructed from surface wind observations. The primary objective was to examine the use of satellite temperature data for initializing a mesoscale model by comparing the forecast results with similar experiments employing radiosonde data. The impact of observed low level winds on the model forecasts was also investigated with experiments varying the method of insertion. All forecasts were compared with each other and with mesoscale observations for precipitation, mass and wind structure. Several forecasts produced convective precipitation systems with characteristics satisfying criteria for a mesoscale convective complex. High density satellite temperature data and balanced winds can be used in a mesoscale model to produce forecasts which verify favorably with observations.

Kalb, M. W.↗
NASA NTRS2001

The Role of Mesoscale Variability on Plankton Dynamics in the North Atlantic

The intensive field observational phase of JGOFS in the North Atlantic Ocean has shown the importance of oceanic mesoscale variability on biogeochemical cycles and on the strength of the ocean biological pump. Mesoscale physical dynamics govern the major time/space scales of bulk biological variability (biomass, production, and export). Mesoscale eddies seem to have a strong impact on the ecosystem structure and functioning, but observational evidence is rather limited. For the signature of the mesoscale features to exist in the ecosystem, the comparison of temporal scales of formation and evolution of mesoscale features and reaction of the ecosystem is a key factor. Biological patterns are driven by active changes in biological source and sink terms rather than simply by passive turbulent mixing. A first modelling assessment of the regional balances between horizontal and vertical eddy-induced nutrient supplies in the euphotic zone shows that the horizontal transport predominates over the vertical route in the subtropical gyre, whereas the reverse holds true for the other biogeochemical provinces of the North Atlantic. Presently, despite some difference in numbers, the net impact of modelled eddies yields an enhancement of the biological productivity in most provinces of the North Atlantic Ocean. Key issues remaining include variation on the mesoscale of subsurface particle and dissolved organic matter remineralization, improved knowledge of the ecological response to patterns of variability, synopticity in mesoscale surveys along with refining measures of biogeochemical time/space variability. Eventual success of assimilation of in situ and satellite data, still in its infancy in coupled physical/biogeochemical models, will be crucial to achieve JGOFS synthesis in answering which data are most informative, standing stocks or rates, and which ones are relevant. Depending on which end of the spectrum quantification of the effect of mesoscale features on production and community structure is required, complementary strategies are offered. Either one may choose to increase resolution of models up to the very fine mesoscale features scale (a few kms) for the high end, or to include a parametric representation of eddies for the low end.

Garcon, Veronique C.↗
NASA NTRS2002

The Role of Mesoscale Variability on Plankton Dynamics in the North Atlantic

The intensive field observational phase of JGOFS in the North Atlantic Ocean has shown the importance of oceanic mesoscale variability on biogeochemical cycles and on the strength of the ocean biological pump. Mesoscale physical dynamics govern the major time/space scales of bulk biological variability (biomass, production and export). Mesoscale eddies seem to have a strong impact on the ecosystem structure and functioning, but observational evidence is rather limited. For the signature of the mesoscale features to exist in the ecosystem, the comparison of temporal scales of formation and evolution of mesoscale features and reaction of the ecosystem is a key factor. Biological patterns are driven by active changes in biological source and sink terms rather than simply by passive turbulent mixing. A first modelling assessment of the regional balances between horizontal and vertical eddy-induced nutrient supplies in the euphotic zone shows that the horizontal transport predominates over the vertical route in the subtropical gyre, whereas the reverse holds true for the other biogeochemical provinces of the North Atlantic. Presently. despite some difference in numbers, the net impact of modelled eddies yields an enhancement of the biological productivity in most provinces of the North Atlantic Ocean. Key issues remaining include variation on the mesoscale of subsurface particle and dissolved organic matter remineralization, improved knowledge of the ecological response to patterns of variability, synopticity in mesoscale surveys along with refining measures of biogeochemical time/space variability. Eventual success of assimilation of in situ and satellite data, still in its infancy in coupled physical/biogeochemical models, will be crucial to achieve JGOFS synthesis in answering which data are most informative, standing stocks or rates, and which ones are relevant. Depending on which end of the spectrum quantification of the effect of mesoscale features on production and community structure is required, complementary strategies are offered. Either one may choose to increase resolution of models up to the very fine mesoscale features scale (a few kms) for the high end, or to include a parametric representation of eddies for the low end.

Garcon, Veronique, C.↗
DOE OSTI2021

Anisotropic Coarse-Grained Model for Conjugated Polymers: Investigations into Solution Morphologies

The optoelectronic properties of conjugated polymers are dictated by the interplay of multiscale structural features, including intrachain dihedrals, interchain pi-pi stacking, and the complex mesoscale morphology. While much is known about the structures of polymers with isotropically interacting monomers, little is known about polymers with strongly anisotropic backbone monomers, a class of materials to which conjugated polymers belong. Fundamental understanding is further complicated when the semiflexible and molecularly heterogeneous nature of conjugated polymers is taken into account. We present an anisotropic coarse-grained (CG) model for conjugated polymers that incorporates key molecular features (monomer anisotropy, intermonomer dihedrals, and side chains). Finally, the model is employed to characterize the single-chain conformational properties of conjugated polymers, revealing a rich temperature-dependent conformational landscape. These studies provide a critical link between CG molecular descriptors and conformational ordering in conjugated polymers.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Automated mesoscale wind fields derived from GOES satellite imagery

A new multispectral image-processing system for extracting mesoscale wind fields automatically from sequences of GOES imagery is described. This system can produce equivalent or superior cloud-wind estimates compared to the time-consuming manual methods used on various interactive meteorological processing systems. Analysis of automated mesoscale cloud winds yield an estimated random error value of less than 1 m/s and produces both regional and mesoscale vector wind-field structure and divergence patterns that are consistent in time and highly correlated with subsequent severe thunderstorm development. As an example, the system is here applied to SMS II five-minute imagery from April 24, 1975 and the results are compared with manually obtained ones.

Wilson, G. S.↗
NASA NTRS1987

Regional models - Emerging research tools for synoptic meteorologists

A number of regional-scale numerical weather prediction models are discussed together with their application to the study of the structure and the dynamics of mesoscale phenomena. Consideration is given to investigations of natural phenomena (such as midlatitude cyclones and related baroclinic disturbances; upper-level jet-front systems; surface frontal zones, squall lines, and rain bands; mesoscale convective systems; and severe-storm environments) in which two operational models and four research models are used for regional-model studies. It is shown that these models provide investigators with four-dimensional dynamically consistent data sets to supplement and extend those available from observations.

Keyser, Daniel↗
DOE OSTI2021

Development of a Filtered CFD-DEM Drag Model with Multiscale Markers Using an Artificial Neural Network and Nonlinear Regression

Here, the accuracy of coarse-grained Euler-Lagrangian simulations of fluidized beds heavily depends on the mesoscale drag models to account for the influences of the unresolved sub-grid structures. Traditional filtered drag models are regressed with mesoscale markers such as voidage and slip velocities. In this research, a filtered drag was regressed with both mesoscale and macro-scale markers using fine grid Computational Fluid Dynamics - Discrete Element Method (CFD-DEM) simulations. The traditional non-linear regression method was compared with machine learning regression using an Artificial Neural Network (ANN) implemented in PyTorch and coupled with MFiX. The new drag showed higher accuracy than the Wen-Yu drag and another filtered drag derived from the two-fluid model. The nonlinear regression shows slightly better results than ANN regression in cases with similar R 2 values. The utilization of the gas inlet velocity as an additional macro-scale marker reduced the errors by up to 55.3% in the tested cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Center for direct catalytic conversion of biomass to biofuels (Final Technical Report)

Lignocellulosic biomass has only one-third the energy density of crude oil and lacks petroleum’s versatility as a feedstock for fuels and chemicals. Since 2009, the Center for direct Catalytic Conversion of Biomass to Biofuels (C3Bio) has recognized the potential of chemical catalysis and fast-pyrolysis to overcome such limitations by transforming the main components of biomass (cellulose, xylan, and lignin) from grasses and trees directly to liquid hydrocarbons and aromatic co-products. In 2014, C3Bio proposed to develop critical systems-level understanding of how biomass structural complexity at molecular, nanoscale, and mesoscale levels impacts the yields and selectivities of desired products from catalytic and pyrolytic transformations. Our long-term goal was to gain unprecedented control of effective routing of carbon: we aimed to specify both the structures within, and the reaction products from, lignocellulosic biomass. Enabled by the EFRC high-risk, high-reward approach to grand challenge science, our interdisciplinary team of plant biologists, chemists, and chemical engineers disrupted the conventional paradigm of the cellulosic biorefinery into a new future of “no carbon left behind” - the full utilization of carbon from plant cell walls in energy-dense fuels.

09 BIOMASS FUELS↗
NASA NTRS1990

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.↗
DOE OSTI2020

Morphology and Transport of Multivalent Cation-Exchanged Ionomer Membranes Using Perfluorosulfonic Acid–Ce Z+ as a Model System

Perfluorosulfonic acids (PFSAs) are commonly used as solid polymer electrolyte membranes (PEMs) in electrochemical energy devices, where they are vulnerable to attack by radical species during operation. A popular strategy to combat this problem is to introduce radical scavengers like cerium (Ce) ions that neutralize these species before they attack the PFSA. Such cation doping creates a multi-ion system, in which understanding the mechanisms of cation solvation and transport becomes important for the effective design and utilization of PFSA–cation systems. Ce ions also provide a representative model system for multication-exchanged ionomers in electrochemical systems. In this study, hydration and conductivity measurements, along with X-ray fluorescence and scattering, are employed to elucidate how Ce ion exchange alters PFSA’s ionic solvation, as well as nano- and mesoscale morphologies, which ultimately control its ion transport properties. A molecular transport model is used to deconvolute the impact of Ce ions on the local solvation structure of water in the membrane from mesoscale changes of the transport pathways. The combined experimental and theoretical analysis reveals a nonlinear decrease in conductivity driven by cation solvation at the molecular level and morphological changes at longer length scales. Migration–diffusion coupling, its nonlinear dependence on ion exchange and hydration, and its overall implications for ionomer performance are also discussed. Finally, these findings have the potential to be translated into other mixed cation–ionomer systems for a wide range of energy and environmental devices.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Evolution and Mean Properties of Convective Systems in Southwestern Amazonia During TRMM-LBA

During the wet season TRMM field campaign in Rondonia, Brazil, a variety of convective systems were sampled by radar, sounding, and geostationary satellite for a 60 day period in early 1999. Local variations in the local wind and humidity field have been attributed in part by this study to synoptic scale phenomena, most conspicuously the establishment of stationary frontal systems penetrating into the tropics. These baroclinic systems induced periodic episodes low level moist, westerly flow across Rondonia during the experiment. This flow feature may be an important component of the South American climate system by playing a role in maintaining the South Atlantic Convergence Zone, which was active during these local westerly wind events. It is therefore important to understand the differences in mesoscale properties of convective systems between the westerly wind periods and intervening easterly wind periods. Differences in shear and moisture characteristics (Halverson et al. 2000, this meeting) are compared to structural and life-cycle characteristics of convective systems in Rondonia. Data from ground based radar and geostationary satellite provide a view of the evolution of the vertical structure and horizontal morphology of several large mesoscale convective systems in each regime. Preliminary statistics on the diurnal variation of precipitation intensity, areal coverage, and cloud top area are presented. Results suggest that long-lived, shallow convective systems with a large stratiform component of precipitation are characteristic of the westerly wind periods. A goal of this study is to establish a basis for which to parameterize the mesoscale effects of convection on large scale features of the South American climate system.

Rickenbach, Thomas M.↗
DOE OSTI2025

Mesoscale fractal whey protein particles derived from microscale linear-shaped protein assemblies (Part 1): Manufacturing method and particle characteristics

Whey protein isolates (WPI) are widely used in processed foods for their versatile functional properties. Modifying the structural properties of proteins by assembling them into mesoscale or microscale particles may improve their functionality and broaden their applications. This study aims to manufacture and characterize mesoscale whey protein particles (WPP) derived from WPI. Two types of WPP, WPP1 (0.05 mL/min) and WPP2 (0.25 mL/min), were prepared through a multistep approach involving liquid antisolvent (LAS) precipitation, heat treatment, and microfluidization. Liquid antisolvent precipitation was performed by injecting a 20% (wt/vol) WPI dispersion (pH 7) into an ethanol-glycerol mixture (75:25, vol/vol) under laminar flow, followed by heat treatment at 80°C for 20 min as a particle hardening step. This process produced stable fiber- and ribbon-shaped whey protein assemblies (WPA), which served as precursors to WPP. Subsequent microfluidization (150 MPa, 6 passages) reduced the size of WPA, yielding mesoscale WPP with irregular morphologies and a more uniform size distribution, as revealed by microscopy and dynamic light scattering. ζ-Potential and fluorescence labeling indicated higher surface charge and surface hydrophobicity of WPP compared with untreated WPI. The WPP showed internal mass fractal and surface fractal structures at larger length scales, analyzed using small-angle X-ray scattering. Fourier transform infrared spectroscopy demonstrated an increased fraction of intermolecular β-sheets in WPP, suggesting that hydrogen bonding contributed to their formation. Gel electrophoresis confirmed that disulfide bonds served as the primary cross-links stabilizing the WPP structure. Furthermore, turbidity measurements showed that WPP exhibited superior colloidal phase stability compared with untreated WPI and maintained high colloidal stability under both acidic and neutral pH conditions.

Antisolvent precipitation↗
DOE OSTI2022

Structure of Water Adsorbed on Nanocrystalline Calcium Silicate Hydrate Determined from Neutron Scattering and Molecular Dynamics Simulations

Calcium silicate hydrate (C-S-H) is a disordered, nanocrystalline material that acts as a primary binding phase in Portland cement. Thin films of water are present on the surfaces and in nanopores of C-S-H, impacting many of its chemical and mechanical properties, such as ion transport, creep, or thermal behavior. Despite decades of research, a full understanding of the structural details of adsorbed, confined, and bulk water in C-S-H remains elusive. In this work, we applied a multitechnique study involving molecular dynamics (MD) simulations validated by neutron diffraction with isotopic substitution (NDIS) and X-ray scattering methods to investigate the structure of water in C-S-H and C-A-S-H (an Al-bearing, low-CO 2 C-S-H substitute). Direct comparison of NDIS data with the MD results reveals that the structure of confined and interfacial water differs significantly from the bulk water and exhibits a larger degree of mesoscale ordering for more hydrated C-S-H structures. As a result, this observation suggests an important role of water as a stabilizer of the atomistic-level structure of C-S-H.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Changing Characteristics of Tropical Extreme Precipitation–Cloud Regimes in Warmer Climates

In this study, we investigated the changing characteristics of climatic scale (monthly) tropical extreme precipitation in warming climates using the Energy Exascale Earth System Model (E3SM). The results are from Atmospheric Model Intercomparison Project (AMIP)-type simulations driven by (a) a control experiment with the present-day sea surface temperature (SST) and CO 2 concentration, (b) P4K, the same as in (a) but with a uniform increase of 4K in the SST globally, and (c) the same as in (a), but with an imposed SST and CO 2 concentration from the outputs of the coupled E3SM forced by a 4xCO 2 concentration. We found that as the surface warmed under P4K and 4xCO 2 , both convective and stratiform rain increased. Importantly, there was an increasing fractional contribution of stratiform rain as a function of the precipitation intensity, with the most extreme but rare events occurring preferentially over land more than the ocean, and more so under 4xCO 2 than P4K. Extreme precipitation was facilitated by increased precipitation efficiency, reflecting accelerated rates of recycling of precipitation cloud water (both liquid and ice phases) in regions with colder anvil cloud tops. Changes in the vertical profiles of clouds, condensation heating, and vertical motions indicate increasing precipitation–cloud–circulation organization from the control and P4K to 4xCO 2 . The results suggest that large-scale ocean warming, that is, P4K, was the primary cause contributing to an organization structure resembling the well-known mesoscale convective system (MCS), with increased extreme precipitation on shorter (hourly to daily) time scales. Additional 4xCO 2 atmospheric radiative heating and dynamically consistent anomalous SST further amplified the MCS organization under P4K. Analyses of the surface moist static energy distribution show that increases in the surface moisture (temperature) under P4K and 4xCO 2 was the key driver leading to enhanced convective instability over tropical ocean (land). However, a fast and large increase in the land surface temperature and lack of available local moisture resulted in a strong reduction in the land surface relative humidity, reflecting severe drying and enhanced convective inhibition (CIN). It is argued that very extreme and rare “record-breaking” precipitation events found over land under P4K, and more so under 4xCO 2 , are likely due to the delayed onset of deep convection, that is, the longer the suppression of deep convection by CIN, the more severe the extreme precipitation when it eventually occurs, due to the release of a large amount of stored surplus convective available potential energy in the lower troposphere during prolonged CIN.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1994

Scientific investigations of atmospheric processes

Research was performed in atmospheric, dynamical, and thermodynamical processes and in other disciplines necessary to accomplish the following tasks: develop procedures for combining generalized radiative transfer codes with dynamic atmospheric model codes; perform diagnostic analysis of atmospheric processes to gain a better understanding of the evolution and development of mesoscale circulation systems and their precipitation structures; and to develop algorithms and software necessary to graphically display diagnostic sets on the MSFC McIDAS and EADS to facilitate scientific study and sensor capability evaluation. Research activities during this reporting period are detailed.

Source record↗
NASA NTRS2012

The Impact of Dry Saharan Air on Tropical Cyclone Intensification

The controversial role of the dry Saharan Air Layer (SAL) on tropical storm intensification in the Atlantic will be addressed. The SAL has been argued in previous studies to have potential positive influences on storm development, but most recent studies have argued for a strong suppressing influence on storm intensification as a result of dry air, high stability, increased vertical wind shear, and microphysical impacts of dust. Here, we focus on observations of Hurricane Helene (2006), which occurred during the NASA African Monsoon Multidisciplinary Activities (NAMMA) experiment. Satellite and airborne observations, combined with global meteorological analyses depict the initial environment of Helene as being dominated by the SAL, although with minimal evidence that the SAL air actually penetrated to the core of the disturbance. Over the next several days, the SAL air quickly moved westward and was gradually replaced by a very dry, dust-free layer associated with subsidence. Despite the wrapping of this very dry air around the storm, Helene intensified steadily to a Category 3 hurricane suggesting that the dry air was unable to significantly slow storm intensification. Several uncertainties remain about the role of the SAL in Helene (and in tropical cyclones in general). To better address these uncertainties, NASA will be conducting a three year airborne campaign called the Hurricane and Severe Storm Sentinel (HS3). The HS3 objectives are: To obtain critical measurements in the hurricane environment in order to identify the role of key factors such as large-scale wind systems (troughs, jet streams), Saharan air masses, African Easterly Waves and their embedded critical layers (that help to isolate tropical disturbances from hostile environments). To observe and understand the three-dimensional mesoscale and convective-scale internal structures of tropical disturbances and cyclones and their role in intensity change. The mission objectives will be achieved using two Global Hawk (GH) Unmanned Airborne Systems (UASs) with separate comprehensive environmental and over-storm payloads. The GH flight altitudes (>16.8 km) allow overflights of most convection and sampling of upper-tropospheric winds. Deployments from Goddard s Wallops Flight Facility and ~26-hour flight durations will provide coverage of the entire Atlantic Ocean basin, and on-station times up to 5-22 h depending on storm location. Deployments will be in September of 2012 and from late-August to late- September 2013-2014, with up to eleven 26-h flights per deployment.

Braun, Scott A.↗