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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Clean Energy Technology Applications on US Mine Land: Technical Analysis

As the United States transitions toward a clean energy economy, an opportunity exists for redeveloping the more than 17,000 mine land sites located across the nation with clean energy technologies, which have a combined potential for generating more than 85 GW of clean electricity. This report provides an overview of the potential of demonstrating and deploying clean energy projects on current and former mine land. Clean energy project refers to a project that demonstrates one or more of the following technologies: solar; microgrids; geothermal; direct air capture; fossil-fueled electricity generation with carbon capture, utilization, and sequestration; energy storage, including pumped storage hydropower and compressed air energy storage; and advanced nuclear technologies. The report discusses the following technologies and their potential for creating jobs and generating tax revenue that would result in direct and indirect benefits to the local economy: Solar photovoltaics (PV) is being developed on current and former mine land in various parts of the world, including the United States. This approach is attractive because it requires limited infrastructure investment and would utilize the bare surfaces of mines and tailing ponds. Solar resource availability may be greater in the southern regions, including the Interior and Appalachian Basins and the southwestern United States. However, since some mine land sites include areas of significant change in elevation, the deployment of PV on mine land may require sophisticated planning to account for shading and irradiance, or may require regrading of the areas. PV does not create significant environmental risks and generally does not face public resistance; Geothermal systems are often spatially and genetically associated with ore deposits, and in some cases, they have been discovered while in search for epithermal mineral resources. Numerous diverse geothermal applications have been employed at mine land around the world, including power generation, mineral extraction from geothermal brines, process heating, direct use for other mining operations, and direct use for non-mining operations and subsurface energy storage, including geothermal heat pumps. Case studies highlighting these applications provide key lessons relating to identifying drivers and barriers to geothermal resource deployment and can be used to create screening tools for identifying the types and locations of mine land most amenable to utilizing geothermal resources; Carbon capture, utilization, and sequestration technologies include direct air capture (DAC) and enhanced weathering. DAC technologies include air contactors, regeneration systems, and CO 2 compression systems. Captured CO 2 can be converted to valuable feedstocks or possibly injected into abandoned subsurface mines where it would be absorbed by alkaline rock waste and mine tailings or by the porous minerals along the walls of the mine. DAC systems can be coupled with energy sources such as wind, solar, grid, or geothermal. Many DAC systems require a source of water or steam; however, some are expected to be net producers of water. Local impacts of DAC systems are expected to be low, and are related to land footprint, material disposal, and upstream impacts of energy and material production; Compressed air energy storage is an established energy storage technology in salt caverns. It has the potential for implementation in underground mines by pressurizing and storing a large amount of air using electrical compressors when excess electricity is available. When a need for discharge emerges, the air is used to spin turbines and produce the necessary volume of electricity. Abandoned or unused mine openings, including shafts, adits, access tunnels, and mined workings of any orientation, offer potential for vast amounts of compressed air energy storage if the site characteristics meet operational requirements; Pumped hydropower storage can be implemented in surface and subsurface mines. In surface mine applications, both reservoirs may be located in a mine pit or artificial reservoirs made of excavated materials. In subsurface mines, the lower reservoir may be implemented by waterproofing and flooding mine shafts and tunnels. The water is then pumped from the lower reservoir to the upper reservoir during periods of low load and high production, and it is discharged through the turbines during periods of peak demand. The potential environmental damages associated with acidity of mine water or the presence of toxic chemicals incentivizes the development of closed-loop technologies, in which water circulates inside the pumped hydropower facility without being discharged into the external water basins; Advanced nuclear energy technologies include small modular reactors, which can be deployed locally to produce electricity and heat. Such units require seismic stability and a supply of cooling water, but population constraints may exist in some areas. Therefore, remote mine land could represent an optimal location for siting advanced nuclear energy technologies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Giant resonances in topological spin Hall effect due to electron-skyrmion scattering in two-dimensional Rashba spin-orbit ferromagnets

Here we study a topological spin Hall effect where conduction electrons are scattered by Néel-type skyrmions in two-dimensional Rashba spin-orbit ferromagnets. We find the resonance structures in direct and Hall electric conductivities. The resonances strongly depend on the skyrmion size, the Rashba spin-orbit coupling vector value, and the relative direction between magnetization and Rashba vectors. The antiparallel arrangement of the Rashba spin-orbit coupling vector with respect to the magnetization determines the resonance structure and increases the direct conductivity by about two orders of magnitude. For the parallel arrangement the electric conductivities decrease by one to three orders of magnitude and the Hall conductivity changes the sign. The Rashba spin-orbit coupling also modifies electron bands depending on the ratio ε R /J, where ε R is Rashba energy and J is an exchange integral between conduction and localized electrons. If ε R /J ≤ 1, each energy band has the single minimum while for ε R /J > 1 the lower band has the “Mexican-hat” shape with the maximum at k = 0. We focus on the dependencies of direct and Hall electric conductivities on Fermi energy, ε F , skyrmion sizes, and Rashba spin-orbit coupling constant values and its relative direction with the magnetization. Analyzing both types of the energy bands, in general, we find two types of resonances: at the minimum of the upper band and behaviors, we employ the scattering pattern analysis. The resonance dependencies on skyrmion sizes and Rashba, a spin-orbit coupling contestant, can be qualitatively explained in terms of the Ramsauer-Townsend scattering of the upper band electrons by the skyrmion quantum well. The resonance properties can be used in spin transistors. To discover the resonances it is necessary to know the specific range of the parameters. At some values of the parameters the electric conductivity changes by about two orders of magnitude in the narrow range of ε F (< 0.01 eV). To detect the resonances it is also important to identify the relative direction of the Rashba spin-orbit coupling vector with respect to the magnetization.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Redefining marginal land for bioenergy crop production

Abstract Marginal land has received wide attention for its potential to produce bioenergy feedstocks while minimizing diversion of productive agricultural land from food crop production. However, there has been no consensus in the literature on how to define or identify land that is marginal for food crops and beneficial for bioenergy crops. Studies have used different definitions to quantify the amount of such land available; these have largely been based on assumed biophysical thresholds for soil quality and productivity that are unchanging over space and time. We discuss the limitations of these definitions and the rationale for considering economic returns and environmental outcomes in classifying land as marginal. We then propose the concept of “socially” marginal which is defined as land that is earning close to zero returns after accounting for the monetized costs of environmental externalities generated. We discuss a broad set of criteria for classifying land as socially marginal for food crops and suitable for bioenergy crops; with these criteria, this classification depends on spatially varying and time‐varying factors, such as climate and market conditions and policy incentives. While there are challenges related to identifying this marginal land, satellite and other large‐scale datasets increasingly enable such analysis at a fine spatial resolution. We also discuss reasons why landowners might choose not to convert bioenergy‐suitable land to bioenergy crops, and thus the need for policy incentives to support conversion of land that is socially beneficial for bioenergy crop production.

09 BIOMASS FUELS↗
DOE OSTI2020

A missense variant remote from the active site impairs stability of human phosphoglucomutase 1

Abstract Missense variants of human phosphoglucomutase 1 (PGM1) cause the inherited metabolic disease known as PGM1 deficiency. This condition is categorised as both a glycogen storage disease and a congenital disorder of glycosylation. Approximately 20 missense variants of PGM1 are linked to PGM1 deficiency, and biochemical studies have suggested that they fall into two general categories: those affecting the active site and catalytic efficiency, and those that appear to impair protein folding and/or stability. In this study, we characterise a novel variant of Arg422, a residue distal from the active site of PGM1 and the site of a previously identified disease‐related variant (Arg422Trp). In prior studies, the R422W variant was found to produce insoluble protein in a recombinant expression system, precluding further in vitro characterisation. Here we investigate an alternative variant of this residue, Arg422Gln, which is amenable to experimental characterisation presumably due to its more conservative physicochemical substitution. Biochemical, crystallographic, and computational studies of R422Q establish that this variant causes only minor changes in catalytic efficiency and 3D structure, but is nonetheless dramatically reduced in stability. Unexpectedly, binding of a substrate analog is found to further destabilise the protein, in contrast to its stabilising effect on wild‐type PGM1 and several other missense variants. This work establishes Arg422 as a lynchpin residue for the stability of PGM1 and supports the impairment of protein stability as a pathomechanism for variants that cause PGM1 deficiency. Synopsis Biochemical and structural studies of a missense variant far from the active site of human PGM1 identify a residue with a key role in enzyme stability.

Stiers, Kyle M.↗
DOE OSTI2022

Study on Closely Related Citrus CMMs based on Chemometrics and Prediction of Components-Targets-Diseases Network by Ingenuity Pathway Analysis

As the representatives of closely related Chinese medicinal materials (CMMs) originated from Rutaceae family, Aurantii fructus immaturus (AFI), Aurantii fructus (AF), Citri reticulatae pericarpium viride (CRPV), and Citri reticulatae pericarpium (CRP) have better functions in regulating qi and promoting gastrointestinal motility. However, differences in the quality of closely related Citrus CMMs have not yet been revealed until now. Herein, this study focused on the systematic differentiation and in-depth understanding of closely related Citrus CMMs by a strategy integrating chemometrics and network pharmacology. Determined by ultra performance liquid chromatography, the content of nine flavonoids showed obvious fluctuations in the decoction pieces from different species (Citrus aurantium Linnaeus and Citrus reticulate Blanco) with decreasing levels in the samples of ripe fruits. Decoction pieces from the different species and ripening stages were well distinguished by orthogonal projection to latent structure-discriminate analysis (OPLS-DA) and cluster analysis. As a result, four active components including narirutin, naringenin, hesperidin, and 3,5,6,7,8,3′,4′-heptemthoxyflavone were filtered out by variable importance for the projection (VIP) value (VIP > 1.0), which were regarded as chemotaxonomic markers. Furthermore, a components-targets-diseases network was constructed via ingenuity pathway analysis (IPA), and the correlations were predicted between four chemotaxonomic markers, 223 targets, and three diseases including colitis, breast cancer, and colorectal cancer. The obtained results will be of great significance for identifying closely related Citrus CMMs and conduce to improving the resource utilization of CMMs.

Mu, Qixuan↗
NASA NTRS2001

Search for the Identification of 3EG J1835+5918: Evidence for a New Type of High-Energy Gamma-Ray Source

The EGRET source 3EG J1835+5918 is the brightest and most accurately positioned of the as-yet unidentified high-energy gamma-ray sources at high Galactic latitude (l, b = 89 deg, 25 deg). We present a multiwavelength study of the region around it, including X-ray, radio, and optical imaging surveys, as well as optical spectroscopic classification of most of the active objects in this area. Identifications are made of all but one of the ROSAT and ASCA sources in this region to a flux limit of approximately 5 x 10(exp -14) erg/sq cm s, which is 10(exp -4) of the gamma-ray flux. The identified X-ray sources in or near the EGRET error ellipse are radio-quiet QSOs, a galaxy cluster, and coronal emitting stars. We also find eight quasars using purely optical color selection, and we have monitored the entire field for variable optical objects on short and long time scales without any notable discoveries. The radio sources inside the error ellipse are all fainter than 4 mJy at 1.4 GHz. There are no flat-spectrum radio sources in the vicinity; the brightest neighboring radio sources are steep-spectrum radio galaxies or quasars. Since no blazar-like or pulsar-like candidate has been found as a result of these searches, 3EG J1835+5918 must be lacking one or more of the physically essential attributes of these known classes of gamma-ray emitters. If it is an AGN it lacks the beamed emission radio of blazars by at least a factor of 100 relative to identified EGRET blazars. If it is an isolated neutron star, it lacks the steady thermal X-rays from a cooling surface and the magnetospheric non-thermal X-ray emission that is characteristic of all EGRET pulsars. If a pulsar, 3EG J1835+5918 must be either older or more distant than Geminga, and probably an even more efficient or beamed gamma-ray engine. One intermittent ROSA T source falls on a blank optical field to a limit of B greater than 23.4, V greater than 23.3, and R greater than 22.5. In view of this conspicuous absence, RX J1836-2+5925 should be examined further as a candidate for identification with 3EG J1835+5918 and possibly the prototype of a new class of high-energy gamma-ray source.

Mirabal, N.↗
DOE OSTI2021

Sample Identifiers and Metadata to Support Data Management and Reuse in Multidisciplinary Ecosystem Sciences

Physical samples are foundational entities for research across biological, Earth, and environmental sciences. Data generated from sample-based analyses are not only the basis of individual studies, but can also be integrated with other data to answer new and broader-scale questions. Ecosystem studies increasingly rely on multidisciplinary team-science to study climate and environmental changes. While there are widely adopted conventions within certain domains to describe sample data, these have gaps when applied in a multidisciplinary context. In this study, we reviewed existing practices for identifying, characterizing, and linking related environmental samples. We then tested practicalities of assigning persistent identifiers to samples, with standardized metadata, in a pilot field test involving eight United States Department of Energy projects. Participants collected a variety of sample types, with analyses conducted across multiple facilities. We address terminology gaps for multidisciplinary research and make recommendations for assigning identifiers and metadata that supports sample tracking, integration, and reuse. Furthermore, our goal is to provide a practical approach to sample management, geared towards ecosystem scientists who contribute and reuse sample data.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

A deep insight on the coal ash-to-slag transformation behavior during the entrained flow gasification process

Recent research provided deep insight on the coal ash-to-slag transformation characterization during the entrained flow gasification process, with experimentation on a 40 kg/hr (dry basis) coal-fed opposed multi-burner (OMB) entrained flow gasifier and simulation via FactSage™ software. A general mechanism is presented to relate the gasifier design temperature, ash fluid temperature, and operating temperature with the degree of the slag polymerization. The change of the high temperature zone, the corresponding particle residence time in the high temperature zone, and syngas composition have obvious effects on the slag mineral transformation behavior. Mineral types formed on the wall of the gasifier chamber were mainly anorthite (CaAl 2 Si 2 O 8 ), aluminum oxide (Al 2 O 3 ), and calcium sulfide (CaS). These minerals transformed to anorthite and diopside (CaMgSi 2 O 6 ) at the slag hole zone, while the minerals at the lock hopper were anorthite, orthoclase (KAlSi 3 O 8 ), quartz (SiO 2 ), gypsum (CaSO 4 ), calcite (CaCO 3 ), and halite (NaCl). FactSage™ predicted minerals as anorthite, diopside, orthoclase, and albite (NaAlSi 3 O 8 ), etc., where the slag temperature was below the ash fluid temperature and when the ratios of CO/CO 2 and (CO + H 2 )/CO 2 were lower than 1.0 and 2.0, respectively. By simulation, residual carbon was found to be the dominant factor over syngas composition to cause mineral transformation, and this was verified experimentally. The Ca-based crystals, typically anorthite, was shifted to diopside, near the slag hole zone, and a linear relationship was found between the content ratios of diopside/(anorthite + diopside), CaO/SiO 2 , and (CaO + MgO)/SiO 2 . A dimensionless number, θ, was defined to characterize the changing chemical composition and the degree of slag polymerization, with temperature deviation from the design condition. Three zones of θ were identified and related to the deviation between the actual gasification condition from the design condition. Finally, a low slag polymerization degree corresponded with a higher temperature deviation between the actual condition and design condition, and this proved that increased residual carbon content and changing iron valence state increased the mineral types when the slag temperature was below the ash fluid temperature.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRSDate not supplied

Cleanroom Microbes Survive Drying, Vacuum, and Proton Irradiation

Introduction : The goal of planetary protection at NASA is to mitigate the risk of contaminating sensitive target bodies with biological life. While many cleaning procedures have been put in place to reduce bioburden on spacecraft, microbes are experts at evolving to survive harsh conditions. Specifically, the dry, low-nutrient environment of a cleanroom (commonly used for assembly of spacecraft) can represent an environment where extremophiles can survive. Methods : Scientists at NASA MSFC wished to gather a snapshot of the microbial population within a variety of cleanrooms on site. A study was undertaken to collect air, surface, and floor samples from clean-rooms and isolate unique morphologies. From this study, 95 isolates were collected and saved in a microbial library. About 86% of these were identified at least to a genus level. Following identification, 24 microbes were selected, based on a literature review, as potential extremophiles. These were grown in liquid cultures, diluted to a set optical density, washed with water, and then applied to a sterilized Kapton coupon. Droplets were allowed to dry overnight in a biosafety cabinet. Coupons were then installed in a pelletron and pumped down to high vacuum (~1E-6 Torr). Samples were then subjected 100 keV protons at a fluence of 2x10 15 p+/cm 2 up to 4x10 15 p+/cm 2 . Following exposure, samples were returned to the microbiology lab where they were pro-cessed by submerging in water, vortexing, and then plating either droplets or spread plates. Recovery data collected was qualitative with a ranking or +, minor, or – for growth. Some selected radiotolerant strains were sequenced using the Illumina sequencing platform. The resulting genomes were annotated with the Rapid Annotations using Subsystems Technology (RAST) server and analyzed for conserved and unique stress response relevant genomic signatures to identify clues related to specific tolerances. Results and Discussion : After five rounds of proton radiation, we narrowed our isolates to five, non-spore forming bacteria that demonstrated survival: Arthrobacter koreensis, Paenarthrobacter nitroguajacolicus, Mycetocola manganoxydans , and an Erwinia sp. Furthermore, we exposed these four microbes to 254 nm wavelength light at an intensity of 80 W/m 2 at a distance of ~18 cm for 10 minutes. Only A. koreensis demonstrated survival following UV exposure. Finally, we performed whole genome sequencing on the four strains to look for genetic markers of stress resistance. When we compared the genomes of the four strains, we found that genes coding for GGDEF and EAL domains with PAS/PAC sensors were only found in A. koreensis . These domains, modulated by PAS/PAC sensors, are hypothesized to facilitate survival under drying, desiccation, and proton irradiation. Drying and Desiccation : PAS domains sense hydration changes and modulate GGDEF and EAL domain activity to adjust c-di-GMP levels, enhancing resistance to desiccation. For instance, in Pseudomonas aeruginosa , the PAS domain of RbdA modulates activity under varying hydration conditions, affecting stress responses [1]. Proton Irradiation : Proton irradiation causes oxidative stress, leading to ROS generation. PAS domains detect this stress and modulate GGDEF and EAL domains to manage oxidative stress responses. In Shewanella , EAL domain proteins modulated by PAS sensors help bacteria adapt to extreme conditions [2]. These genes upregulate other stress response genes, protecting membrane function, protein stability, DNA repair, and antioxidant defenses. The modulation of c-di-GMP by PAS domains is crucial for bacterial adaptation to stress conditions, enabling dynamic physio-logical adjustments [3]. Understanding these mechanisms provides insights into bacterial stress responses and strategies for controlling bacterial growth [4]. Conclusions : These findings indicate that clean-rooms harbor extremophile microbes that may be able to survive conditions in deep space. Furthermore, while we identified certain stress-response genes that may be at least partly responsible for the phenotypes observed in this study, there are likely unidentified genes or characteristics about A. koreensis , and other bacteria, that may allow them to survive in harsh environments. Future studies will focus on identifying these unknown genes and characteristics, further elucidating the mechanisms of extremophile survival and potentially informing the development of new biotechnologies for space exploration and other extreme environments.

Chelsi Cassilly↗
NASA NTRS2012

Effects of Cloud Horizontal Inhomogeneity and Drizzle on Remote Sensing of Cloud Droplet Effective Radius: Case Studies Based on Large-eddy Simulations

This study investigates effects of drizzle and cloud horizontal inhomogeneity on cloud effective radius (re) retrievals from the Moderate Resolution Imaging Spectroradiometer (MODIS). In order to identify the relative importance of various factors, we developed a MODIS cloud property retrieval simulator based on the combination of large-eddy simulations (LES) and radiative transfer computations. The case studies based on synthetic LES cloud fields indicate that at high spatial resolution (100 m) 3-D radiative transfer effects, such as illumination and shadowing, can induce significant differences between retrievals ofre based on reflectance at 2.1 m (re,2.1) and 3.7 m (re,3.7). It is also found that 3-D effects tend to have stronger impact onre,2.1 than re,3.7, leading to positive difference between the two (re,3.72.1) from illumination and negative re,3.72.1from shadowing. The cancellation of opposing 3-D effects leads to overall reasonable agreement betweenre,2.1 and re,3.7 at high spatial resolution as far as domain averages are concerned. At resolutions similar to MODIS, however, re,2.1 is systematically larger than re,3.7when averaged over the LES domain, with the difference exhibiting a threshold-like dependence on bothre,2.1and an index of the sub-pixel variability in reflectance (H), consistent with MODIS observations. In the LES cases studied, drizzle does not strongly impact reretrievals at either wavelength. It is also found that opposing 3-D radiative transfer effects partly cancel each other when cloud reflectance is aggregated from high spatial resolution to MODIS resolution, resulting in a weaker net impact of 3-D radiative effects onre retrievals. The large difference at MODIS resolution between re,3.7 and re,2.1 for highly inhomogeneous pixels with H 0.4 can be largely attributed to what we refer to as the plane-parallelrebias, which is attributable to the impact of sub-pixel level horizontal variability of cloud optical thickness onre retrievals and is greater for re,2.1 than re,3.7. These results suggest that there are substantial uncertainties attributable to 3-D radiative effects and plane-parallelre bias in the MODIS re,2.1retrievals for pixels with strong sub-pixel scale variability, and theH index can be used to identify these uncertainties.

Zhang, Zhibo↗
DOE OSTI2022

High‐Efficiency Solar Cells Grown on Spalled Germanium for Substrate Reuse without Polishing

Abstract Radical reduction of III–V device costs requires a multifaceted approach attacking both growth and substrate costs. Implementing device removal and substrate reuse provides an opportunity for substrate cost reduction. Controlled spalling allows removal of thin devices from the expensive substrate; however, the fracture‐based process currently generates surfaces with significant morphological changes compared to polished wafers. 49 single junction devices are fabricated across the spalled surface of full 50 mm germanium wafers without chemo‐mechanical polishing before epitaxial growth. Device defects are identified and related to morphological spalling defects—arrest lines, gull wings, and river lines—and their impact on cell performance using physical and functional characterization techniques. River line defects have the most consistent and detrimental effect on cell performance. Devices achieve a single junction efficiency above 23% and open‐circuit voltage of 1.01 V, demonstrating that spalled germanium does not need to be returned to a pristine, polished state to achieve high‐quality device performance.

14 SOLAR ENERGY↗
DOE OSTI2022

Beryllium disease among construction trade workers at Department of Energy nuclear sites: A follow‐up

Abstract Background Construction workers at U.S. Department of Energy (DOE) nuclear weapons facilities are screened to identify DOE‐related occupational illnesses, including beryllium sensitization (BeS) and chronic beryllium disease (CBD). The study objectives were to estimate beryllium disease risks and the CBD claims acceptance rate in the energy workers' benefits program. Methods Workers diagnosed with BeS via beryllium lymphocyte proliferation test (BeLPT) included in screening examinations were interviewed about subsequent diagnosis of CBD. We estimated the proportion who developed CBD based on the ratio of CBD cases, based on self‐reported compensation claim status, to all workers with BeS interviewed. We used stratified analyses to explore trends in disease frequency by age, race, sex, DOE employment duration, site, trade group, and cigarette smoking history. Results Between 1998 and 2020, 21,854 workers received a BeLPT; 262 (1.20%) had BeS (two abnormals or one abnormal plus one borderline test); 212 (0.97%) had a single abnormal BeLPT. Of 177 BeS workers interviewed, 35 (19.8%) reported an accepted CBD compensation claim. The claims acceptance rate among BeS workers increased with years of DOE employment, from 8.4% with <5 years to 33.3% for >25 or more years. Five of 68 interviewed workers with a single positive BeLPT reported CBD claim acceptance; an additional CBD case was confirmed by chart review (8.8%). Conclusions Years of DOE work predict the risk of developing CBD among those sensitized and getting a claim for CBD accepted. Ongoing surveillance and increased awareness of the risk of beryllium exposure and CBD as an occupational disease among construction workers are needed.

Cloeren, Marianne↗
DOE OSTI2023

Component-Level Analysis of Heating and Cooling Loads in the U.S. Residential Building Stock

The residential building sector accounts for a substantial portion of total energy consumption in the United States and offers a significant opportunity for energy reduction and decarbonization through improvements in energy efficiency. Heating and air conditioning are the primary contributors to residential energy usage and electricity system peak demand. However, due to the diversity of the housing stock and the complexity of factors affecting heating and cooling demand, identifying the relative contributions to heating and cooling loads poses challenges. To address this, we applied the ResStock analysis tool to simulate 550,000 building energy models, providing statistical representation of residential buildings in the contiguous United States. We introduced outputs that quantified the heating and cooling influence of different components of a home, such as air leakage, envelope components (ceilings, walls, windows, foundations), internal heat gains from people, lighting, plug loads, and duct losses and gains. Leveraging the granularity of ResStock, we present a dataset to enable deeper understanding of the contributors to heating and cooling loads as a function of housing characteristics such as location, envelope efficiency, and building type. This work aims to support prioritization of research and development and informed decision-making for residential building decarbonization.

building simulation↗
DOE OSTI2021

Maximizing selectivity: An analysis of isoporous membranes

Membranes are compelling candidates for many separation-based industrial processes. However, all synthetic membranes are subject to well-recognized permeability-selectivity trade-offs that hinder their use in advanced applications. Having uniform nanoscale pore size, isoporous nanofiltration and ultrafiltration membranes have attracted wide research interest. However, quantitative analysis of isoporous membrane performance is lacking - particularly at module and system-level scales. In this study, an analytical model is built to investigate how membrane pore-size distribution affects the solute separation efficiency (i.e., rejection and selectivity). The model accounts for convective hindrance as well as concentration polarization and explores effects on separation from the solute-to-pore-size ratio and percent recovery (i.e., fraction of feed flow that passes through the membrane). At the module level, our analysis suggests that a notably sharper rejection vs. solute size curve can be obtained as the pore-size distribution becomes narrower. Additionally, as the recovery increases, the rejection of a solute is maintained at a high level using isoporous membranes while the rejection drops rapidly for membranes that possess a disperse pore-size distribution. Furthermore, in the separation of mixed solutes, isoporous membranes achieve a large selectivity with a modest loss of permeability. Overall, this study elaborates the unique role that isoporous membranes play within the permeability-selectivity trade-off relations and identifies the most exciting opportunities for their future applications.

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

Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis

Large scale implementation of high level computational theoretical chemical kinetics offers the prospect for dramatically improving the fidelity of combustion chemical modeling. To facilitate such efforts, we have developed a suite of codes, collectively referred to as AutoMech, that allow for the automatic prediction of the kinetics for large sets of reactions via ab initio transition-state-theory based master-equation calculations. The primary input is simply the mechanism, a dictionary relating chemically identifiable species descriptors (e.g., SMILES or InChIs) to species labels in the mechanism, and a specification of the electronic structure and transition state theory models to be implemented. Here we illustrate the current utility of AutoMech through a study of the initial stages of pyrolysis for 3 sets of fuels: sequences of alkanes, alcohols, and aldehydes. For simplicity, the analysis focuses on abstractions from the fuel by H, CH 3 , and OH, and the decomposition of the resulting radicals. Altogether, there are a total of 166 input channels in these sets (more than 363 forward reactions when expanded to the full set of elementary reactions). The code successfully produces high quality rate estimates (with apparent uncertainties less than a factor of two in limited comparisons with experiment) for > 95% of these. For the radical decomposition reactions, the analysis includes predictions for the pressure dependence of the kinetics. This wide-ranging exploration illustrates (i) the effect of different levels of prediction on the expected accuracy, (ii) the branching between abstractions at different sites for different abstractors, (iii) the dependence of the rates on the chemical structure, and (iv) the variation in radical stabilities across chemical families. These results, as well as the demonstrated feasibility of the methodology, should find further utility in the development of accurate rate expressions for arbitrary fuels. (c) 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Elliott, Sarah N.↗
DOE OSTI2020

Large-Grained Cylindrical Block Copolymer Morphologies by One-Step Room-Temperature Casting

We report a facile method of ordering block copolymer (BCP) morphologies in which the conventional two-step casting and annealing steps are replaced by a single-step process where microphase separation and grain coarsening are seamlessly integrated within the casting protocol. This is achieved by slowing down solvent evaporation during casting by introducing a non-volatile solvent into the BCP casting solution what effectively prolongs the duration of the grain-growth phase. We demonstrate the utility of this solvent evaporation annealing (SEA) method by producing well-ordered large molecular-weight BCP thin films in a total processing time shorter than 3 minutes without resorting to any extra laboratory equipment other than a basic casting-device i.e., spin- or blade-coater. By analyzing the morphologies of the quenched samples, we identify a relatively narrow range of polymer concentration in the wet film, just above the order-disorder concentration, to be critical for obtaining large-grained morphologies. This finding is corroborated by the analysis of the grain-growth kinetics of horizontally-oriented cylindrical domains where relatively large growth exponents (1/2) are observed, indicative of a more rapid defect-annihilation mechanism in the concentrated BCP solution than in thermally-annealed BCP melts. Furthermore, the analysis of temperature-resolved kinetics data allows us to calculate the Arrhenius activation energy of the grain-coarsening in this one-step BCP ordering process.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Challenges and Opportunities in Magnetospheric Space Weather Prediction

Abstract Space Weather is the study of the dynamics of the coupled Solar‐Terrestrial environment, as these dynamics impact technological systems and human activity. This paper reviews a selection of the advances, challenges, and new opportunities for magnetospheric space weather, and while the focus is on specific phenomena, many other aspects of space weather will have similar challenges and needs. As a scientific field with direct applications, the field of space weather is partly driven by imperatives from both policy and operations. We provide an introduction to some of the context in which the field exists and discuss how this might shape future developments and norms within the space weather enterprise. We briefly examine benchmarking, as a policy and operationally driven activity, as it provides immediate societal relevance and an opportunity to stretch scientific understanding. As numerical space weather prediction now becomes routine, and exascale computing is in the near future, we identify challenges relating to computational expense and big data, capturing and accounting for uncertainties, and specification of boundary conditions. Here, as with the observations supporting numerical space weather prediction, the key challenge lies in extending the lead time of predictions. We also discuss the role of data, particularly in regard to model validation and empirical modeling. Due to the growing societal impact of space weather, we also examine the relationships between space weather and its terrestrial counterpart and look at the importance of continuous evaluation, monitoring progress in predictive capability, and communication with researchers, forecasters, and end users.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Surface Brightening in Eastern and Central China Since the Implementation of the Clean Air Action in 2013: Causes and Implications

Surface brightening has been observed in China since 2005. However, it remains unclear whether the brightening has accelerated recently in response to the strictest ever air pollution control policies since 2013. By combining intensive surface and satellite observations, we find an unprecedented rapid increasing trend in surface solar radiation (SSR) of 0.70–1.16 W m-2 yr-1 over the eastern and central China for 2014–2019. Using a novel method to identify the relative contributions of aerosol and cloud radiative effects to the SSR trends, we find that the strongly declining aerosol radiative effect due to the strict air pollution controls is the main cause of the upward SSR trends; cloud variations should not be the main reason. Distinction exists in seasonal trends of SSR, with decreasing trends in winter and increasing trends in other seasons. Air pollution controls play an important role in regulating SSR, which has valuable implications for photovoltaic power generation.

Shi, Hongrong↗