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At least 109 records · Page 6

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DOE OSTI2020

Theory of the strange metal Sr 3 Ru 2 O 7

The bilayer perovskite Sr 3 Ru 2 O 7 has been widely studied as a canonical strange metal. It exhibits T -linear resistivity and a T log(1/ T ) electronic specific heat in a field-tuned quantum cr itical fan. Criticality is known to occur in “hot” Fermi pockets with a high density of states close to the Fermi energy. We show that while these hot pockets occupy a small fraction of the Brillouin zone, they are responsible for the anomalous transport and thermodynamics of the material. Specifically, a scattering process in which two electrons from the large, “cold” Fermi surfaces scatter into one hot and one cold electron renders the ostensibly noncritical cold fermions a marginal Fermi liquid. From this fact the transport and thermodynamic phase diagram is reproduced in detail. To conclude, we show that the same scattering mechanism into hot electrons that are instead localized near a 2D van Hove singularity explains theanomalous transport observed in strained Sr 2 RuO 4 .

36 MATERIALS SCIENCE↗

DOE OSTI2023

A first principles analysis of potential-dependent structural evolution of active sites in Fe-N-C catalysts

Fe-N-C (iron–nitrogen–carbon) electrocatalysts have emerged as potential alternatives to precious metal-based materials for the oxygen reduction reaction (ORR). However, the structure of these materials under electrochemical conditions is not well understood, and their poor stability in acidic environments poses a formidable challenge for successful adoption in commercial fuel cells. To provide molecular-level insights into these complex phenomena, we combine periodic density functional theory (DFT) calculations, exhaustive treatment of coadsorption effects for ORR reaction intermediates, including O and OH, and comprehensive analysis of solvation stabilization effects to construct voltage-dependent ab initio thermodynamic phase diagrams that describe the in situ structure of the active sites. These structures are further linked to activity and stability descriptors that can be compared with experimental parameters such as the half-wave potential for ORR and the onset potential for carbon corrosion and CO 2 evolution. The results indicate that pyridinic Fe sites at zigzag carbon edges, as well as other edge sites, exhibit high activity for ORR compared to sites in the bulk. However, edges neighboring the active sites are prone to instability via overoxidation and consequent site loss. The results suggest that it could be beneficial to synthesize Fe-N-C catalysts with small sizes and large perimeter edge lengths to enhance ORR activity, while voltage fluctuations should be limited during fuel cell operation to prevent carbon corrosion of overoxidized edges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Watch and learn—a generalized approach for transferrable learning in deep neural networks via physical principles

Transfer learning refers to the use of knowledge gained while solving a machine learning task and applying it to the solution of a closely related problem. Such an approach has enabled scientific breakthroughs in computer vision and natural language processing where the weights learned in state-of-the-art models can be used to initialize models for other tasks which dramatically improve their performance and save computational time. Here we demonstrate an unsupervised learning approach augmented with basic physical principles that achieves fully transferrable learning for problems in statistical physics across different physical regimes. By coupling a sequence model based on a recurrent neural network to an extensive deep neural network, we are able to learn the equilibrium probability distributions and inter-particle interaction models of classical statistical mechanical systems. Our approach, distribution-consistent learning, DCL, is a general strategy that works for a variety of canonical statistical mechanical models (Ising and Potts) as well as disordered interaction potentials. Using data collected from a single set of observation conditions, DCL successfully extrapolates across all temperatures, thermodynamic phases, and can be applied to different length-scales. This constitutes a fully transferrable physics-based learning in a generalizable approach.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

BioSTEAMDevelopmentGroup/thermosteam

BioSTEAM is a fast and flexible package for the design, simulation, and techno-economic analysis of biorefineries under uncertainty. BioSTEAM’s framework is built to streamline and automate early-stage technology evaluations and to enable rigorous sensitivity and uncertainty analyses. Complete biorefinery configurations are available at the Bioindustrial-Park GitHub repository, BioSTEAM’s premier repository for biorefinery models and results. The long-term growth and maintenance of BioSTEAM is supported through both community-led development and the research institutions invested in BioSTEAM. Through the open-source and community-lead platform, BioSTEAM aims to foster communication and transparency within the biorefinery research community for an integrated effort to expedite the evaluation of candidate biofuels and bioproducts. Additionally, an agile life cycle assessment (LCA) platform has been designed to interface with BioSTEAM, BioSTEAM-LCA. This open-source, installable package allows users to perform streamlined LCAs of biorefineries. The focus of BioSTEAM-LCA is to streamline and automate early-stage environmental impact analyses of processes and technologies, and to enable rigorous sensitivity and uncertainty analyses linking process design, performance, economics, and environmental impacts. ThermoSTEAM is a standalone thermodynamic engine capable of estimating mixture properties, solving thermodynamic phase equilibria, and modeling stoichiometric reactions. ThermoSTEAM builds upon chemicals, the chemical properties component of the Chemical Engineering Design Library, with a robust and flexible framework that facilitates the creation of property packages. The Biorefinery Simulation and Techno-Economic Analysis Modules (BioSTEAM) is dependent on ThermoSTEAM for the simulation of unit operations.

Cortes-Peña, Yoel↗

DOE OSTI2023

Field Validation of Cloud Properties Sensor (SAIL Field Campaign Report)

The purpose of the Field Validation of Cloud Properties Sensor – SAIL campaign was to deploy Aerodyne’s extended-wavelength TWST cloud optical properties sensor (TWST-CPS) in an operationally relevant environment with co-located, externally validated sensors. Colocation with The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s deployment of its second Mobile Facility (AMF2) on the Surface Atmosphere Integrated Field Laboratory (SAIL) campaign at Crested Butte, Colorado was ideal because of the variety of operational sensors that can measure some of the same cloud properties using different modalities. While cloud property sensors have long existed, they tend to be costly to produce and maintain. Our sensor measures absolute spectral radiance over 440-1700 nm and retrieves cloud optical depth (COD), droplet effective radius (Reff), and thermodynamic phase (Phase). Our prototype is built predominantly from off-the-shelf components and uses uncooled spectrometers. A low-cost, easy-to-use sensor such as this could allow deployment at many more sites for greater spatial coverage. Instrument deployment to test robust operations and a new stray-light baffle design, and the continued development of analysis and retrieval algorithms using the data from this deployment, are central technical objectives of Aerodyne Research’s U.S. Department of Energy Small Business Innovative Research Phase 2 contract (DE-SC0020473, Low-cost shortwave spectroradiometer for retrieval of cloud properties).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Field Validation of Cloud Properties Sensor – SAIL Field Campaign Report

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Field Validation of Cloud Properties Sensor Field Campaign Report

The purpose of this campaign is to deploy Aerodyne Research Inc.’s extended wavelength cloud optical properties sensor (TWST-EN) in an operationally relevant environment with co-located, validated sensors. The Atmospheric Radiation Measurement (ARM) user facility’s Southern Great Plains (SGP) observatory is ideal for this deployment because of the variety of operational sensors that can measure some of the same cloud properties using different modalities. While cloud property sensors have long existed, they tend to be costly to produce and maintain. Our sensor measures absolute spectral radiance in the two bands and will retrieve cloud optical depth (COD), droplet effective radius, and thermodynamic phase. Our prototype is built predominantly from off-the-shelf components and uses uncooled spectrometers. A lower-cost, easy-to-use sensor such as this could allow deployment at many more sites for greater spatial coverage. Analysis and retrieval algorithm development using the data from this deployment has been a central technical objective of our U.S. Department of Energy Small Business Innovative Research (SBIR) Phase 2 contract (DE-SC0020473: Low-Cost Shortwave Spectroradiometer for Retrieval of Cloud Properties).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Cloud Shortwave Optical Properties

The data set consists of calibrated zenith shortwave spectral radiances (400-950 nm and 940-1665 nm) and cloud optical depth (COD) retrievals every 2 seconds. The field of view is 0.5 degree. Retrievals of cloud droplet effective radius and thermodynamic phase are currently experimental and done offline. Effective radius and phase are not in this data set.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1968

Dynamics of moving bubbles in single and binary component systems

Dynamics of a single bubble moving in a quiescent liquid is analyzed for single and binary component systems. The transport of energy and/or mass at thermodynamic-phase equilibrium governs the dynamics of the bubble at its interface.

Clark, J. A.↗

NASA NTRS1977

Optical polarimetry: Instrumentation and applications; Proceedings of the Seminar, San Diego, Calif., August 23, 24, 1977

Instrumentation used in optical polarimetry is discussed with reference to high-resolution spectropolarimetry, an orbiter cloud photopolarimeter, X-ray polarimeters, and the design of a self-nulling ellipsometer. Consideration is given to surface and thin-film ellipsometry noting studies of electrochemical surface layers, surface anisotropy, polish layers on infrared window materials, and anodic films. Papers on biological, chemical, and physical polarimetry are presented including birefringence in biological materials, vibrational optical activity, and the optical determination of the thermodynamic phase diagram of a metamagnet. Remote sensing is discussed in terms of polarization imagery, the optical polarimetry of particulate surfaces, and techniques and applications of elliptical polarimetry in astronomy and atmospheric studies.

Azzam, R. M. A.↗

NASA NTRS1981

Multichannel scanning radiometer for remote sensing cloud physical parameters

A multichannel scanning radiometer developed for remote observation of cloud physical properties is described. Consisting of six channels in the near infrared and one channel in the thermal infrared, the instrument can observe cloud physical parameters such as optical thickness, thermodynamic phase, cloud top altitude, and cloud top temperature. Measurement accuracy is quantified through flight tests on the NASA CV-990 and the NASA WB-57F, and is found to be limited by the harsh environment of the aircraft at flight altitude. The electronics, data system, and calibration of the instrument are also discussed.

Curran, R. J.↗

NASA NTRS1982

Skylab near-infrared observations of clouds indicating supercooled liquid water droplets

Orographically-induced lee-wave clouds were observed over New Mexico by a multichannel scanning radiometer on Skylab during December 1973. Channels centered at 0.83, 1.61 and 2.125 microns were used to determine the cloud optical thickness, thermodynamic phase and effective particle size. An additional channel centered at 11.4 microns was used to determine cloud-top temperature, which was corroborated through comparison with the stereographically determined cloud top altitudes and conventional temperature soundings. Analysis of the measured near-infrared reflection functions at 1.61 and 2.125 microns are most easily interpreted as indicating the presence of liquid-phase water droplets. This interpretation is not conclusive even after considerable effort to understand possible sources for misinterpretation. However, if accepted the resulting phase determination is considered anomalous due to the inferred cloud-top temperatures being in the -32 to -47 C range. Theory for the homogeneous nucleation of pure supercooled liquid water droplets predicts very short lifetimes for the liquid phase at these cold temperatures. A possible explanation for the observations is that the wave-clouds are composed of solution droplets. Impurities in the cloud droplets could decrease the homogeneous freezing rate for these droplets, permitting them to exist for a longer time in the liquid phase, at the cold temperatures found.

Curran, R. J.↗

NASA NTRS1983

Remote sensing of cloud radiation and microphysical parameters

Multispectral cloud radiometer (MCR) data, retrieved from a radiometer installed in a nadir viewing position on a high-altitude aircraft flying at 200 m/s and at an altitude of 60,000 ft above the mean sea level, are analyzed. The data discussed were obtained in the 0.754, 0.7609, 0.7634, 1.626, 2.125, and 11.38-micron channels, and are compared to lidar-derived profiles. Among the cloud parameters under consideration are the cloud scaled optical thickness, cloudtop altitude, scaled volume scattering coefficient, particle thermodynamic phase, mean particle size, and cloudtop temperature.

Wu, M.-L. C.↗

NASA NTRS1985

Quality of remote sensing measurements of cloud physical parameters in the cooperative convective precipitation experiment

In order to develop the remote sensing techniques to infer cloud physical parameters, a multispectral cloud radiometer (MCR) was mounted on a NASA high-altitude aircraft in conjunction with the Cooperative Convective Precipitation Experiment in 1981. The MCR has seven spectral channels, of which three are centered near windows associated with water vapor bands in the near infrared, two are centered near the oxygen A band at 0.76 microns, one is centered at the 1.14-micron water vapor band, and one is centered in the thermal infrared. The reflectance and temperature measured on May 31, 1981, are presented together with theoretical calculations. The results indicate that the MCR produces quality measurements. Therefore several cloud parameters can be derived with good accuracy. The parameters are the cloud-scaled optical thickness, cloud top pressure, volume scattering coefficient, particle thermodynamic phase, effective mean particle size, and cloud-top temperature.

Wu, M.-L.↗

NASA NTRS1988

Microgravity combustion discipline working group summary of requirements for noncontact temperature measurements

Current efforts of the Microgravity Combustion Working Group are summarized and the temperature measurement requirements for the combustion studies are defined. Many of the combustion systems that are studied in the low gravity environment are near-limit systems, that is, systems that are acting near the limit of flammability in terms of oxygen concentration or fuel concentration. Systems of this type are normally weak in the sense that there is a delicate balance between the heat released in the flame and the heat required to sustain the flame. Intrusive or perturbative temperature measurement probes can be inaccurate in these situations and in the limiting case extinguish the flame. Noncontact techniques then become the only way to obtain the required measurements. Noncontact measurement requirements for each of the three thermodynamic phases are described in terms of spatial and temporal resolution and temperature range.

Sacksteder, Kurt↗

NASA NTRS1990

Experimental approaches for improving SiGe thermoelectric efficiency at JPL

Efforts to improve the thermoelectric efficiency of silicon-germanium alloys are discussed. These efforts are essentially focused on substantially enhancing carrier concentration levels and thus increasing the power factor values of n-type materials. With the help of thermodynamic phase diagram calculations, a combination of various crystal growth and dopant saturation techniques is used for this purpose. Bulk polycrystal growth of double-doped materials is achieved by zone leveling while a new method (the traveling heater method) for high-quality single-crystal growth of SiGe is being developed. Thin films of homogeneous single-crystalline multidoped Si80Ge20 have also been successfully grown from low-temperature melts to investigate combined dopant solid solubility variations. Very high carrier concentration levels were obtained by (P+As)-combined diffusion in zone-leveled and hot-pressed materials. The good overall understanding of doping mechanisms which has been achieved should enable optimization of the thermoelectric properties over this extended carrier concentration range. Reductions in thermal conductivity are being sought by introduction of very small phonon scattering centers (inert material) in the initial powders-precursors of Si-Ge alloys. This approach should benefit both n- and p-type materials.

Borshchevsky, Alex↗

NASA NTRS1992

Combustion of LOX with H2(sub g) under subcritical, critical, and supercritical conditions and experimental observation of dense spray and mixing of impinging jets

Progress made during the period of February 1 to October 15, 1992 is reported. The overall objective of Task 1 of the investigation is to achieve a better understanding of the combustion processes of liquid oxygen and gaseous hydrogen under subcritical, critical, and supercritical conditions. Specific objectives of the research program are: (1) to determine the evaporation- and burning-rate characteristics of LOX in hydrogen/helium environments under broad ranges of operating conditions; (2) to measure species concentration profile and surface temperature of LOX employing the gas chromatography and fine-wire thermocouples under non-reacting flow situations; (3) to perform a fugacity-based multicomponent thermodynamic phase equilibrium analysis for examining the high-pressure vapor-liquid equilibrium behavior at the liquid surface of LOX; (4) to formulate and solve a theoretical model for simulating the evaporation and combustion processes in a LOX/H2/He system; and (5) to validate the theoretical model with the measured experimental data. Task 2 of the investigation is described. Observation of a like-on-like injector element in the near-injector region performed in the previous phase of this project has identified the existence of a high Reynolds number regime in which the pre-impingement jets are fully turbulent and undergoing surface breakup. The new spray regime, which has not been observed by previous investigators, is characterized by the presence of many fine droplets and the disappearance of the well-defined liquid breakup wave pattern in the post-impingement region. It is speculated that a cavitating region may be present within the orifice so that it could induce strong turbulence, leading to an onset of atomization of the jets prior to impingement. To further investigate the dense spray behavior of the impinging jets in the high Reynolds number region, experiments were conducted using Plexiglas injector components for direct internal flow observation. The main objective is to determine under what conditions a cavitating region would form and whether or not the cavitation is reponsible for the development of the high Reynolds number spray regime. The procedure and major findings of the injector cavitation study are described.

Kuo, Kenneth K.↗

NASA NTRS1995

Polarimetric signatures of sea ice. 1: Theoretical model

Physical, structral, and electromagnetic properties and interrelating processes in sea ice are used to develop a composite model for polarimetric backscattering signatures of sea ice. Physical properties of sea ice constituents such as ice, brine, air, and salt are presented in terms of their effects on electromagnetic wave interactions. Sea ice structure and geometry of scatterers are related to wave propagation, attenuation, and scattering. Temperature and salinity, which are determining factors for the thermodynamic phase distribution in sea ice, are consistently used to derive both effective permittivities and polarimetric scattering coefficients. Polarmetric signatures of sea ice depend on crystal sizes and brine volumes, which are affected by ice growth rates. Desalination by brine expulsion, drainage, or other mechanisms modifies wave penetration and scattering. Sea ice signatures are further complicated by surface conditions such as rough interfaces, hummocks, snow cover, brine skim, or slush layer. Based on the same set of geophysical parameters characterizing sea ice, a composite model is developed to calculate effective permittivities and backscattering covariance matrices at microwave frequencies to interpretation of sea ice polarimetric signatures.

Nghiem, S. V.↗