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DOE OSTI2021

A Parameterization of Turbulent Dissipation and Pressure Damping Time Scales in Stably Stratified Inversions, and its Effects on Low Clouds in Global Simulations

Abstract It is difficult for coarse‐resolution global models of the atmosphere to accurately simulate the observed distribution of low clouds. In particular, it is difficult for moist turbulence closure models to simulate sufficiently bright near‐coastal stratocumulus (Sc) without simulating overly bright marine shallow cumuli (Cu). To parameterize bright Sc, a turbulence parameterization must damp the turbulent fluxes of heat and moisture above cloud top in order to prevent excessive entrainment of dry air into cloud top. To parameterize dim shallow Cu, the subgrid variances of temperature and moisture must remain large, in order to permit partial cloudiness. However, damping the fluxes but not the variances just above cloud top is difficult if a parameterization uses a single “master” time scale to damp both. In nature, the above‐cloud fluxes are damped by pressure fluctuations, whereas scalar variances are damped by a different process, namely, turbulent dissipation. In a stably stratified inversion above cloud, pressure damping is large but turbulent dissipation is small. To avoid this problem, a multitime scale parameterization for damping has been developed. The damping parameterization has been implemented in a global model and evaluated. The parameterization is capable of dimming shallow Cu while producing adequately bright Sc.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

Localized saddle-point search and application to temperature-accelerated dynamics

We present a method for speeding up temperature-accelerated dynamics (TAD) simulations by carrying out a localized saddle-point (LSAD) search. In this method, instead of using the entire system to determine the energy barriers of activated processes, the calculation is localized by only including a small chunk of atoms around the atoms directly involved in the transition. Using this method, we have obtained N-independent scaling for the computational cost of the saddle-point search as a function of system size N. The error arising from localization is analyzed using a variety of model systems, including a variety of activated processes on Ag(100) and Cu(100) surfaces, as well as multiatom moves in Cu radiation damage and metal heteroepitaxial growth. Our results show significantly improved performance of TAD with the LSAD method, for the case of Ag/Ag(100) annealing and Cu/Cu(100) growth, while maintaining a negligibly small error in energy barriers.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Real-time Crystal Growth Visualization and Quantification by Energy-Resolved Neutron Imaging

Energy-resolved neutron imaging is investigated as a real-time diagnostic tool for visualization and in-situ measurements of "blind" processes. This technique is demonstrated for the Bridgman-type crystal growth enabling remote and direct measurements of growth parameters crucial for process optimization. The location and shape of the interface between liquid and solid phases are monitored in real-time, concurrently with the measurement of elemental distribution within the growth volume and with the identification of structural features with a ~100 μm spatial resolution. Such diagnostics can substantially reduce the development time between exploratory small scale growth of new materials and their subsequent commercial production. This technique is widely applicable and is not limited to crystal growth processes.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Effect of the barrier growth mode on the luminescence and conductivity micron scale uniformity of InGaN light emitting diodes

In this paper, we present a combined cathodoluminescence (CL) and electron beam induced current (EBIC) study of the optical and electrical properties of InGaN light emitting diodes grown using different active region growth methods. In one device, both the quantum wells and quantum barriers were deposited at their optimum temperatures (2 T), whereas in the other device, each barrier was grown in a two step process with the first few nanometers at a lower temperature (Q2T). It was found that in the Q2T sample, small micron scale domains of lower emission intensity correlate strongly to a lower EBIC signal, whereas in the 2 T sample which has a more uniform emission pattern and an anti-correlation exists between CL emission intensity and EBIC signal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1988

Infrared astronomical satellite (IRAS) catalogs and atlases. Volume 7: The small scale structure catalog

The Infrared Astronomical Satellite (IRAS) was launched January 26, 1983. During its 300-day mission, it surveyed over 96 pct of the celestial sphere at four infrared wavelengths, centered approximately at 12, 25, 60, and 100 microns. Volume 1 describes the instrument, the mission, and the data reduction process. Volumes 2 through 6 present the observations of the approximately 245,000 individual point sources detected by IRAS; each volume gives sources within a specified range of declination. Volume 7 gives the observations of the approximately 16,000 sources spatially resolved by IRAS and smaller than 8'. This is Volume 7, The Small Scale Structure Catalog.

Helou, George↗

NASA NTRS1973

ERTS regional scale overview linking land use and environmental processes in CARETS

A mosaic of ERTS images of the CARETS region has been used to partition the region into zones on the basis of similarity of tones and textures visible at a regional-scale overview. The resulting patterns were compared with existing small scale maps of the region representing relief, land surface forms, geology, soils, vegetation, forest types, and land use. The ERTS-derived zones most closely resemble the patterns on the small scale land use map, suggesting that, at least in a highly developed region such as CARETS, land use is an indicator or resultant surface expression of several interacting environmental processes. These results lend support to the CARETS model of interdisciplinary regional analysis, whereby remote sensor-derived data sets on land use and land use change become the basic data entry into a regional information system to serve regional planners and land managers.

Alexander, R. H.↗

DOE OSTI2015

Fast magnetic reconnection supported by sporadic small-scale Petschek-type shocks

Standard magnetohydrodynamic (MHD) theory predicts reconnection rate that is far too slow to account for a wide variety of reconnection events observed in space and laboratory plasmas. Therefore, it was commonly accepted that some non-MHD (kinetic) effects play a crucial role in fast reconnection. A recently renewed interest in simple MHD models is associated with the so-called plasmoid instability of reconnecting current sheets. Although it is now evident that this effect can significantly enhance the rate of reconnection, many details of the underlying multiple-plasmoid process still remain controversial. Here, we report results of a high-resolution computer simulation which demonstrate that fast albeit intermittent magnetic reconnection is sustained by numerous small-scale Petschek-type shocks spontaneously formed in the current sheet due to its plasmoid instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2012

Novel Non-Vacuum Fabrication of Solid State Lithium Ion Battery Components

The purpose of this Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and Planar Energy Devices, Inc. was to develop large-scale electroless deposition and photonic annealing processes associated with making all-solid-state lithium ion battery cathode and electrolyte layers. However, technical and processing difficulties encountered in 2011 resulted in the focus of the CRADA being redirected solely to annealing of the cathode thin films. In addition, Planar Energy Devices de-emphasized the importance of annealing of the solid-state electrolytes within the scope of the project, but materials characterization of stabilized electrolyte layers was still of interest. All-solid-state lithium ion batteries are important to automotive and stationary energy storage applications because they would eliminate the problems associated with the safety of the liquid electrolyte in conventional lithium ion batteries. However, all-solid-state batteries are currently produced using expensive, energy consuming vacuum methods suited for small electrode sizes. Transition metal oxide cathode and solid-state electrolyte layers currently require about 30-60 minutes at 700-800°C vacuum processing conditions. Photonic annealing requires only milliseconds of exposure time at high temperature and a total of <1 min of cumulative processing time. As a result, these processing techniques are revolutionary and highly disruptive to the existing lithium ion battery supply chain. The current methods of producing all-solid-state lithium ion batteries are only suited for small-scale, low-power cells and involve high-temperature vacuum techniques. Stabilized LiNi x Mn y Co z Al 1-x-y-z O 2 (NMCA) nanoparticle films were deposited onto stainless steel substrates using Planar Energy Devices’ streaming process for electroless electrochemical deposition (SPEED). Since successful SPEED trials were demonstrated by Planar Energy Devices with NMCA prior to 2010, this high-voltage (i.e. 5 V) cathode material was the focus of the project. ORNL had also shown in prior work that photonic annealing can be used to anneal conventionally coated cathode metal oxide structures into the active crystalline phase. Planar Energy Devices also had demonstrated SPEED with solid electrolyte layers consisting of LiGaAlSPO 4 prior to the start of the project.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2017

Imaging and Analytical Approaches for Characterization of Soil Mineral Weathering

Soil minerals weathering is the primary natural source of nutrients necessary to sustain productivity in terrestrial ecosystems. Soil microbial communities increase soil mineral weathering and mineral-derived nutrient availability through physical and chemical processes. Rhizosphere, the zone immediately surrounding plant roots, is a biogeochemical hotspot with microbial activity, soil organic matter production, mineral weathering, and secondary phase formation all happening in a small temporally ephemeral zone of steep geochemical gradients. The detailed exploration of the micro-scale rhizosphere is essential to our better understanding of large-scale processes in soils, such as nutrient cycling, transport and fate of soil components, microbial-mineral interactions, soil erosion, soil organic matter turnover and its molecular-level characterization, and predictive modeling.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2013

Statistical and spectral properties of magnetic islands in reconnecting current sheets during two-ribbon flares

We perform a set of two dimensional resistive magnetohydrodynamic simulations to study the reconnection process occurring in current sheets that develop during solar eruptions. Reconnection commences gradually and produces small-scale structures inside the current sheet, which has one end anchored to the bottom boundary and the other end open. The main features we study include plasmoids (or plasma blobs) flowing in the sheet, and X-points between pairs of adjacent islands. The statistical properties of the fine structure and the dependence of the spectral energy on these properties are examined. The flux and size distribution functions of plasmoids roughly follow inverse square power laws at large scales. The mass distribution function is steep at large scales and shallow at small scales. The size distribution also shows that plasmoids are highly asymmetric soon after being formed, while older plasmoids tend to be more circular. The spectral profiles of magnetic and kinetic energy inside the current sheet are both consistent with a power law. The corresponding spectral indices γ are found to vary with the magnetic Reynolds number R{sub m} of the system, but tend to approach a constant for large R{sub m} (>10{sup 5}). The motion and growth of blobs change the spectral index. The growth of new islands causes the power spectrum to steepen, but it becomes shallower when old and large plasmoids leave the computational domain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Models and Strategies for Optimal Demand Side Management in the Chemical Industries

Deregulation and the increase of renewable electricity generation from wind and solar photovoltaics have transformed the U.S. electricity market. Economic and environmental benefits notwithstanding, the presence of renewables has increased variability and uncertainty on the supply side of the grid. Managing demand, rather than generation – a strategy referred to as “demand response (DR)” – is an attractive approach for mitigating this imbalance. DR efforts aim to reduce electricity usage during peak demand times, lessening stress on the grid. Industrial users are particularly attractive entities for DR participation since they present large, localized loads that can provide significant relief on grid demand and –unlike other large loads, such as buildings – are minimally dependent on human needs and preferences. In this project, we accomplished three main objectives. (1) We developed data-driven low-order DR scheduling-relevant dynamic models of chemical processes. Concurrently, we studied the formulation and solution of the associated optimal DR production scheduling problems. (a) A prototype air separation unit (ASU) model was used to generate simulated operating data for initial modeling efforts, which enabled the later use of industrial data for data-driven modeling. (b) We utilized Hammerstein-Wiener (HW) and Finite Step Response (FSR) models to represent nonlinear plant dynamics. (c) The HW models were linearized using exact linearization so they could potentially be embedded in power system models, which are formulated as mixed integer linear programs (MILPs). (d) We solved DR optimization problems under uncertainty and found that even naïve predictions of electricity price and product demand led to significant cost savings benefits. (2) Our DR scheduling optimization problem formulations are amenable to real-time solution. (a) We utilized Lagrangian Relaxation (LR) to efficiently solve the optimization problem by decoupling subproblems linked by complicating constraints. (b) We have achieved computation times for the 3-day DR scheduling problem of an ASU as low as 1.88 minutes. (3) Our representations of the DR behavior of chemical process as grid-level batteries were embedded in power system models. (a) For a small-scale grid, we found that incorporating the dynamics of the chemical plant in the optimal power flow calculations resulted in better resource management leading to up to 15% and 46% cost reduction for the grid and chemical plant operations, respectively, during periods of power line congestion. We have published several works dedicated to modeling and solving DR optimization problems from the user side. These were published in top peer-reviewed journals and are summarized in this report. The most recent work (and papers in preparation) considers DR scheduling from the grid side. Future efforts will consider networked plants (e.g., air separation units operating on a common pipeline) for DR participation, which is expected to amplify the capabilities of industrial DR participants to perform load-shifting. Our consideration of uncertainty in DR has inspired future directions in this area as well: we plan to develop multistage methods to fully account for the effects of uncertainty in DR scheduling.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Melt-Spun PAN Precursor for Cost-Effective Carbon Fibers in High Pressure Compressed Gas Tankage

The objective of this program was to synthesize melt-spinnable polyacrylonitrile (PAN) precursor that will lead to carbon fiber 25% less expensive than carbon fiber produced from conventional PAN precursor when produced in large volumes. The carbon fiber produced from this precursor needs to achieve ≥ 700 ksi tensile strength with this cost reduction to replace the incumbent fiber. In this program, the technology for producing precursor and then converted carbon fiber (CF) capable of meeting the 700 ksi target was to be demonstrated at a small scale in tows, containing ≥ 100 filaments. If this program moved on to a “Phase 2”, the processes would be scaled up to produce and test Type IV compressed gas storage tanks capable of meeting the 700-bar ultimate targeted FOA performance level. Precursor fiber production typically contributes a large fraction (~50%) to finished CF manufactured cost. Presently, all high strength CFs are manufactured from solution spun PAN precursor, accomplished at low temperatures using large amounts of environmentally unfriendly solvents that impart major impact to line speed and costs involved with handling and reclaiming the solvents and associated “waste streams” required in spinning and extracting those solvents. PAN melt spinning was demonstrated by the company BASF in CF precursor production and used in production of some other acrylic fibers, but significant production challenges remain for meeting the established CF metrics. Melt spinning requires use of plasticizers to suppress the melt temperature of the predominantly PAN formulation to a point sufficiently below the temperature of significant cross-linking. Fortunately, BASF and this team’s earlier work had demonstrated acrylic formulations melt spun with combinations of plasticizing solvents at much lower solvent levels. This project team made significant progress in understanding technical issues and identifying formulation pathways in earlier work in this area where >250ksi strength was achieved. The goal of this program was to pursue a more comprehensive approach with a larger, more diverse team having greater equipment design and overall production capabilities to push rapidly beyond the science to resolve remaining “engineering” issues associated with establishing stable, continuous processes for precursor fiber leading to enhanced, cost-effective CF and composite tank production.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Development of Industrial Scale Rare Earth Master Alloys from Their Native Oxides for Magnet Production

The objective of the project is to develop an energy-efficient, reduced cost, and single-step critical metal oxide reduction and alloying methodology for the production of NdFeB and SmCo magnets to facilitate the establishment of a sustainable domestic critical materials supply chain. The method consists of an immiscible molten salt flux layer and a higher density molten metal alloy pool (FeB or Co). The rare earth (RE) oxide and a reductant are added to the molten salt layer, where the reductant first strips the oxygen from the rare earth oxide. Subsequently, the separated RE metal diffuses into the molten metal pool below, creating a RE-saturated master alloy. Towards this end, thermodynamic calculations of the reactions between RE oxides, metallic reducing agent, and molten salt bath chemistry have been performed, and the ideal feeds and conditions for extraction and diffusion to produce master alloys were established. Small-scale and scaled experimentation was performed to validate and optimize the feasibility of viable reactions, temperatures, and process conditions with regards to yield, composition, and process efficiency. Finally, full-scale experiments for the production of NdFeB and SmCo magnets were performed, and their performance characteristics were established.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Cell-free Scaled Production and Adjuvant Addition to a Recombinant Major Outer Membrane Protein from Chlamydia muridarum for Vaccine Development

Subunit vaccines offer advantages over more traditional inactivated or attenuated whole-cell-derived vaccines in safety, stability, and standard manufacturing. To achieve an effective protein-based subunit vaccine, the protein antigen often needs to adopt a native-like conformation. This is particularly important for pathogensurface antigens that are membrane-bound proteins. Cell-free methods have been successfully used to produce correctly folded functional membrane protein through the co-translation of nanolipoprotein particles (NLPs), commonly known as nanodiscs. This strategy can be used to produce subunit vaccines consisting of membrane proteins in a lipid-bound environment. However, cell-free protein production is often limited to small scale (<1 mL). The amount of protein produced in small-scale production runs is usually sufficient for biochemical and biophysical studies. However, the cell-free process needs to be scaled up, optimized, and carefully tested to obtain enough protein for vaccine studies in animal models. Other processes involved in vaccine production, such as purification, adjuvant addition, and lyophilization, need to be optimized in parallel. This paper reports the development of a scaled-up protocol to express, purify, and formulate a membrane-bound protein subunit vaccine

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Particle inertial effects on radar Doppler spectra simulation

Abstract. Radar Doppler spectra observations provide a wealth of information about cloud and precipitation microphysics and dynamics. The interpretation of these measurements depends on our ability to simulate these observations accurately using a forward model. The effect of small-scale turbulence on the radar Doppler spectra shape has been traditionally treated by implementing the convolution process on the hydrometeor reflectivity spectrum and environmental turbulence. This approach assumes that all the particles in the radar sampling volume respond the same to turbulent-scale velocity fluctuations and neglects the particle inertial effect. Here, we investigate the inertial effects of liquid-phase particles on the forward modeled radar Doppler spectra. A physics-based simulation (PBS) is developed to demonstrate that big droplets, with large inertia, are unable to follow the rapid change of the velocity field in a turbulent environment. These findings are incorporated into a new radar Doppler spectra simulator. Comparison between the traditional and newly formulated radar Doppler spectra simulators indicates that the conventional simulator leads to an unrealistic broadening of the spectrum, especially in a strong turbulent environment. This study provides clear evidence to illustrate the droplet inertial effect on radar Doppler spectrum and develops a physics-based simulator framework to accurately emulate the Doppler spectrum for a given droplet size distribution (DSD) in a turbulence field. The proposed simulator has various potential applications for the cloud and precipitation studies, and it provides a valuable tool to decode the cloud microphysical and dynamical properties from Doppler radar observation.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1994

Interpretation of the COBE FIRAS CMBR spectrum

The cosmic microwave background radiation (CMBR) spectrum measured by the Far-Infrared Absolute Spectrophotometer (FIRAS) instrument on NASA's Cosmic Background Explorer (COBE) is indistinguishable from a blackbody, implying stringent limits on energy release in the early universe later than the time t = 1 yr after the big bang. We compare the FIRAS data to previous precise measurements of the cosmic microwave background spectrum and find a reasonable agreement. We discuss the implications of the absolute value of y is less than 2.5 x 10(exp -5) and the absolute value of mu is less than 3.3 x 10(exp -4) 95% confidence limits found by Mather et al. (1994) on many processes occurring after t = 1 yr, such as explosive structure formation, reionization, and dissipation of small-scale density perturbations. We place limits on models with dust plus Population III stars, or evolving populations of IR galaxies, by directly comparing the Mather et al. spectrum to the model predictions.

Wright, E. L.↗

NASA NTRS1995

Hybrid fuel formulation and technology development

The objective was to develop an improved hybrid fuel with higher regression rate, a regression rate expression exponent close to 0.5, lower cost, and higher density. The approach was to formulate candidate fuels based on promising concepts, perform thermomechanical analyses to select the most promising candidates, develop laboratory processes to fabricate fuel grains as needed, fabricate fuel grains and test in a small lab-scale motor, select the best candidate, and then scale up and validate performance in a 2500 lbf scale, 11-inch diameter motor. The characteristics of a high performance fuel have been verified in 11-inch motor testing. The advanced fuel exhibits a 15% increase in density over an all hydrocarbon formulation accompanied by a 50% increase in regression rate, which when multiplied by the increase in density yields a 70% increase in fuel mass flow rate; has a significantly lower oxidizer-to-fuel (O/F) ratio requirement at 1.5; has a significantly decreased axial regression rate variation making for more uniform propellant flow throughout motor operation; is very clean burning; extinguishes cleanly and quickly; and burns with a high combustion efficiency.

Dean, D. L.↗

NASA NTRS2001

Ventifact Formation in the Mojave Desert: Field Analogs for Martian Processes

Two field studies in the Mojave Desert, California, shed light on processes of ventifact formation. The field sites are located on a ridge at Little Cowhole Mountain, which lies approximately 12 km south of Baker, and on an unnamed ridge situated along the northern boundary of the Mojave River Sink (Rasor Road site). The rocks at Little Cowhole Mountain are a blue-grey marble/dolomite, whereas those at Rasor Road are Miocene volcanic rocks (basalt). At both sites the abrasive agent is a fine-grained aeolian sand which was probably derived largely from the Mojave River. There are minimal modem inputs of sand to either site: abrasion occurs as a result of unique climatic and topographic conditions which allow pre-existing sand to be recycled from one aspect of the ridge to the other. Climatic conditions are well suited for ventifact formation. Owing, to the dry climate (marked by low average relative humidity, infrequent dew, and low annual rainfall), rates of chemical weathering are low. Where resurfacing of the rocks by sand abrasion proceeds at a rate greater than weathering, the ventifacts are considered "active." Active ventifacts are found atop and straddling the ridge crests, in the zone of maximum wind velocity and sediment supply. Inactive ventifacts occur where modem weathering Processes exceed abrasion rates; principally on the basal two-thirds of the hillslope, where wind velocity and sediment supply are lower. At intermediate locations between the slope base and crest, ventifacts are either active or inactive, depending on local conditions. The presence of relict ventifacts at the study sites, as well as elsewhere in the eastern Mojave Desert, suggests that the conditions for venti fact formation must have been more intense and extensive in the past. Together, the studies illustrate that the processes that interact to form ventifacts are highly complex, and must be studied at many scales. Small-scale effects, such as local topography, plant cover, or even the spatial distribution of boulders, strongly influence the formation of each individual ventifact. Mesoscale effects (hillslope form, total availability of sediment, seasonality of winds, etc.) determine the distribution of overall erosional energy and the location of active and relict forms.

Laity, J. E.↗