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An interregional optimization approach for time series aggregation in continent-scale electricity system models
Modeling electric power systems with high shares of weather-dependent resources requires tradeoffs between temporal, spatial, and operational resolution. Many studies perform time series aggregation using clustering algorithms to reduce the temporal dimension, but when modeling continent-scale electricity systems that are large enough to contain multiple independent weather systems, this approach requires large numbers of representative periods to minimize errors in regional wind and solar capacity factors. Here, a new optimization-based approach for representative period selection and weighting is introduced that minimizes regional errors in average renewable capacity factors and electricity demand. The method delivers higher regional fidelity with fewer representative periods than alternative clustering methods when applied to wind, solar, and demand profiles for the contiguous United States. When representative periods are selected from multiple weather years, the optimized method reproduces regional averages with lower error than a complete 365-day time series from any single weather year. The method identifies only representative (as opposed to outlying) periods but can be combined with an iterative "stress period" identification approach to guide efficient decision-making considering both average and high-risk weather conditions.
Identification of novel organic polar materials: A machine learning study with importance sampling
Recent advances in the synthesis of polar molecular materials have produced practical alternatives to ferroelectric ceramics, opening up exciting new avenues for their incorporation into modern electronic devices. However, in order to realize the full potential of polar polymer and molecular crystals for modern technological applications, it is paramount to assemble and evaluate all the available data for such compounds, identifying descriptors that could be associated with an emergence of ferroelectricity. In this paper, we utilized data-driven approaches to judiciously shortlist candidate materials from a wide chemical space that could possess ferroelectric functionalities. A machine learning study with importance sampling was employed to address the challenge of having a limited amount of available data on already-known organic ferroelectrics. Sets of molecular- and crystal-level descriptors were combined with a Random Forest Regression algorithm in order to predict the spontaneous polarization of the shortlisted compounds. First-principles simulations were performed to further validate the predictions obtained from the machine learning model.
Note on the Green’s function formalism and topological invariants
It has been discovered previously that the topological order parameter could be identified from the topological data of the Green's function, namely the (generalized) TKNN invariant in general dimensions, for both non-interacting and interacting systems. In this note, we show that this phenomenon has a clear geometric derivation. In conclusion, this proposal could be regarded as an alternative proof for the identification of the corresponding topological invariant and the topological order parameter.
Risk Assessment and Ventilation Modeling for Hydrogen Release in Vehicle Repair Garages
The availability of repair garage infrastructure for hydrogen fuel cell vehicles is becoming increasingly important for future industry growth. Ventilation requirements for hydrogen fuel cell vehicles can affect both retrofitted and purpose-built repair garages and the costs associated with these requirements can be significant. A hazard and operability study (HAZOP) was performed to identify key risk-significant scenarios related to hydrogen vehicles in a repair garage. Detailed simulations and modeling were performed using appropriate computational tools to estimate the location, behavior, and severity of hydrogen release based on key HAZOP scenarios. This work compares current fire code requirements to an alternate ventilation strategy to further reduce potentially hazardous conditions. Overall, the amount of flammable mass of hydrogen at any one time in the simulation is low compared to the total mass of hydrogen released, due to the low flow rate of a low pressure release. It is shown that position, direction, and velocity of ventilation have a significant impact on the amount of instantaneous flammable mass in the domain.
DPC Cement Filler Development (Progress Report)
The fillers research and development (R&D) program, mostly experimental, is part of a broader R&D program that includes new process modeling and performance assessment of criticality effects and the overall importance of criticality to repository performance (consequence screening). A literature research and consultation effort with experts by Hardin and Brady (2018) identified several potentially effective and workable filler materials including cements (primarily phosphate based), moltenmetal alloys, and low-temperature glasses. Filler attributes were defined, and the preliminary lists were compared qualitatively. Further comparative analysis will be done (e.g., cost estimates) after experimental screening has narrowed the list of alternatives. The following cement filler compositions were selected for experimental development work and accelerated testing in FY20: Aluminum phosphate cements (APCs); more specifically aluminum oxide / aluminum phosphate (Al 2 O 3 / AlPO 4 ) cements in which Al 2 O 3 serves as the filler material bound by an AlPO 4 binder formed by the reaction of Al 2 O 3 with H 3 PO 4 ; Calcium phosphate cements (CPCs); more specifically composed of pure or nearly pure hydroxyapatite or HAP (Ca 5 (PO 4 ) 3 (OH)); Wollastonite phosphate cements (WPC), specifically wollastonite and aluminum or calcium aluminum phosphates in which CaSiO 3 serves as the filler material and the phosphate serves as the binder. The FY20 effort focused on the optimization of compositions and subsequent processing of these three materials to achieve dense and well-consolidated monolithic samples with 30 to 40% porosity and permeabilities of 1 millidarcy. At the close of this progress report the aluminum phosphate cements (APCs) and the wollastonite phosphate cements (WPCs) appear to show the most promise for continued development. Less progress has been made with the calcium phosphate cements (CPCs); their slurry viscosities are high (and difficult to measure) and they exhibit relatively short cure times of 2 to 3 hours with concomitant and excessive volatile (e.g. CO 2 ) generation.
Development and Advanced Testing of DPC Cement Fillers
The fillers research and development (R&D) program, mostly experimental, is part of a broader R&D program that includes new process modeling and performance assessment of criticality effects and the overall importance of criticality to repository performance (consequence screening). A literature research and consultation effort with experts by Hardin and Brady (2018) identified several potentially effective and workable filler materials including cements (primarily phosphate based), moltenmetal alloys, and low-temperature glasses. Filler attributes were defined, and the preliminary lists were compared qualitatively. Further comparative analysis will be done (e.g., cost estimates) after experimental screening has narrowed the list of alternatives. The research presented here is focused Sandia’s efforts for the development of phosphate-based cement fillers. Molten metal filler research is an ongoing activity at Oak Ridge National Laboratories and is not discussed herein. After the completion of the FY20 research effort the following cement filler compositions were selected for further experimental development work and advanced testing in FY21: 1. Aluminum phosphate cements (APCs); more specifically aluminum oxide / aluminum phosphate (Al 2 O 3 / AlPO 4 ) cements in which Al 2 O 3 serves as the filler material bound by an AlPO 4 binder formed by the reaction of Al 2 O 3 with various phosphate sources; 2. Wollastonite phosphate cements (WPCs), specifically wollastonite and aluminum or calcium aluminum phosphates in which CaSiO 3 serves as the filler material bound by a calcium phosphate that serves as the binder; and 3. Calcium aluminate phosphate cements (CAPCs) specifically grossite (CaAl 4 O 7 ) and hibonite (CaAl 11 O 18 ) fillers bound by an aluminum phosphate that serves as the binder. This effort focused on the optimization and subsequent processing of these three cements to achieve dense and well-consolidated monolithic samples. Upon completion of the FY21 effort the aluminum phosphate cements (APCs) and the calcium aluminate phosphate cements (CAPCs) show the most promise for advanced testing and scale up. We will begin the work in FY22 focused on testing the performance of these two cements in small scale DPCs as well as advanced materials testing to evaluate cement performance under expected radiation doses and representative post-closure geochemical environments.
Federal Facility Agreement and Consent Order: Nevada National Security Site Use Restriction Management Plan with ROTC 1
This Use Restriction Management Plan (URMP) provides the information needed to create, modify, and manage use restrictions (URs) for sites on the Nevada National Security Site (NNSS), and sites accessed through the NNSS main gate, that were closed using the corrective action alternative (CAA) of closure in place under the Federal Facility Agreement and Consent Order (FFACO) (1996, as amended). (Note: This pertains to those FFACO sites not managed by the U.S. Department of Energy [DOE], Legacy Management.) The closure in place alternative is used for sites closed with residual contamination at levels requiring corrective action as determined using the FFACO process. The URs contain and control all requirements for long-term monitoring. This URMP also serves as the single repository of the URs implemented under the FFACO that identify use restricted areas and contain the current requirements for inspections, maintenance, and monitoring of the UR. The requirements in these URs replace all requirements listed in previous documentation. This consolidates post-closure monitoring requirements into a single source that ensures completeness and consistency of UR requirements and information. Standardized UR forms were developed to clearly document post-closure requirements that are consistent with current protocols and to ensure consistent information is contained in the URs. Standard notification, summary, and site controls statements were developed for all URs with provisions to insert site-specific options in the text. Current protocols for Industrial Sites and Soils URs are defined in this document and in the Soils Risk-Based Corrective Action (RBCA) Evaluation Process (DOE/EMNV, 2018). The standardized UR forms that have been approved to date are listed in Appendix A. Additional UR forms will be added once the review and approval process has been completed.
Improving Transparency in Electric Distribution System Planning to Support Affordability [Slides]
This resource identifies opportunities for communities to participate in the distribution system planning process to achieve their energy goals, including affordability. It begins with background information on the distribution system and distribution system planning, and then focuses on topical areas where communities could focus their engagement (e.g., non-wires alternatives, DER forecast, scenario analysis). The report concludes with illustrative examples of how communities have engaged in distribution system planning. The appendix provides procedural guidance on engagement in utility planning processes.
Lunar fossil magnetism and perturbations of the solar wind.
Perturbations of the solar wind downstream of the moon and lying outside of the rarefaction wave that defines the diamagnetic cavity are used to define possible source regions comprised of intrinsically magnetized areas of the moon. A map of the moon is constructed showing that a model in which the sources are exposed to the grazing solar wind during the lunation yields a selenographically invariant set of regions strongly favoring the lunar highlands over the maria. An alternative model with the source due to electromagnetic induction is explored. The ages of the field sources should be consistent with those based on the basalt ages and possibly far older if the sources are connected with the formation of the highland rocks themselves. The perturbations are tentatively identified as weak shock waves, and a Mach angle in accord with nominal values for the solar wind is found.
The configuration of the interplanetary magnetic field.
The idealized basic structure of the interplanetary magnetic field is the familiar spiral wound on a cone whose axis is the solar rotation axis. Variations in the radial velocity of the solar wind produce large scale variations in pitch; slight distortions are also produced by the nonradial component of the solar wind velocity. The high velocity streams in the solar wind seem to be more significant than magnetic polarity alternation in the sector structure of the interplanetary medium. Superposed on the ideal spiral are a variety of smaller structures. Outwardly propagating nonsinusoidal Alfven waves with scale lengths of .1 to 10 million kilometers are common. When sharp crested, they are recognized as rotational discontinuities. Other, less easily identified, waves are present part of the time. Tangential discontinuities and other convected structures have been identified, as have interplanetary shock waves.
Sunsynchronous low Earth orbit spacecraft concepts and technology requirements for global change monitoring
The Global Change Technology Initiative listing of instruments for operation in low Earth, sunsynchronous orbits contain 21 entries, of which 20 are carried aboard multi-instrument spacecraft. This list identifies the temporal requirements for repetition of measurements and also includes groups of instruments that make complementing measurements. Definitions for individual spacecraft follows the temporal and grouping requirements to establish constellations which will provide the measurement data. The definitions of constellations for multi-instrument spacecraft show two alternatives: a constellation of 10 spacecraft, each compatible with launch by a Delta booster; a constellation of 4 spacecraft, each requiring a Titan booster. Operating subsystems for the individual spacecraft can use modular concepts that are adaptations based upon current plans for improving the performance of the NASA-Goddard Multimission Modular units. The descriptions of the spacecraft and constellations begins with a compilation of instrument related requirements that define the principal system performance parameters and operating capabilities.
Temporal changes in the geographic distribution, elevation, and potential origin of the Martian outflow channels
Observational evidence of outflow channel activity on Mars suggests that water was abundant in the planet's early crust. However, with the decline in the planet's internal heat flow, a freezing front developed within the regolith that propagated downward with time and acted as a thermodynamic sink for crustal H2O. One result of this thermal evolution is that, if the initial inventory of water on Mars was small, the cryosphere may have grown to the point where all the available water was taken up as ground ice. Alternatively, if the inventory of H2O exceeds the current pore volume of the cryosphere, then Mars has always possessed extensive bodies of subpermafrost groundwater. We have investigated the relative age, geographic distribution, elevation, and geologic setting of the outflow channels in an effort to accomplish the following: (1) identify possible modes of origin and evolutionary trends in their formation; (2) gain evidence regarding the duration and spatial distribution of groundwater in the crust; and (3) better constraint estimates of the planetary inventory of H2O.
A weak diffuse interstellar band in the far-ultraviolet spectrum of zeta Ophiuchi?
Goddard High Resolution Spectrograph (GHRS) observations at 3.5 km/s resolution reveal several new weak unidentified interstellar absorption lines in the ultraviolet spectrum of zeta Ophiuchi. The unidentified line at 1369.13 A has the appearance and characteristics of a weak diffuse interstellar band (DIB). The line has a smooth profile similar to many optical diffuse interstellar bands (i.e., a shallow asymmetric profile), it is clearly broader than identified interstellar lines near it in wavelength, and its full width at half maximum in ergs is comparable to the widths of the weak optical DIBs. The asymmetric profile cannot be attributed to blended absorption from diffuse clouds at different velocities; at this resolution the two principal cloud complexes on the sight line at heliocentric velocities of -27 and -15 km/s are clearly separated. We compare this unidentified absorption feature to identified interstellar atomic and molecular absorption lines and optical DIBs observed on the zeta Oph and xi Per sight lines, and we conclude that it is reasonable to suggest that this absorption feature might be a DIB. This is not a unique interpretation however; the unidentified line could alternatively be due to gas in the zeta Oph H II region or a blend of unknown neutral atomic or molecular absorption lines.
Possible Sources for Methane and C2-C5 Organics in the Plume of Enceladus
In this paper we consider six possible sources of CH4 and other low-mass (C2 - C5) organics in the plume of Enceladus: initial endowments of cometary organics or Titan- like tholin, in situ production by Fisher-Tropsch type reactions, water-rock reactions, or microbiology, and thermogenesis from heavier organics already present. We report on new laboratory results C2 hydrocarbons released on thermogenesis of laboratory tholin and Fisher-Tropsch type synthesis. Tholin heating produced ratios of CH4/C2H4 and CH4/C2H6 of about 2 for temperatures up to 450 C and about 6 for a temperature of 650 C. Low pressure Fisher-Tropsch type experiments produced CH4/C2H4 of approx 1.5, similar to previous results. No C2H2 was produced by either process. Tests of gas production by four strains of methanogens confirmed the absence of any detectable production of non-methane hydrocarbons. Cometary endowment, Fisher-Tropsch type synthesis, and Titan-like tholin incorporation could be primary inputs of organics and subsequent thermal processing of any of these all are possible sources of low mass organics in the plume. Biological production and water-rock reactions are an alternative source of CH4. Neither water-- ]rock reactions or thermal processing of biomass could be a source C2 . C5 organics due to the low interior pressures. The confirmed detection of CO and C2H2 in the plume of Enceladus would provide an important constraint on sources as we have identified no process . other than the initial volatile component of cometary organics which can supply these gases. Precise determination of the relative concentrations of C1 - C5 hydrocarbons may provide additional constraints on sources but a detailed isotopic analysis of C and H in these organics and a search for amino acids constitute the next important steps in resolving the sources of the organics in Enceladus' plume.
The Sizes of z ∼ 9−10 Galaxies Identified in the Brightest of Reionizing Galaxies (BoRG) Survey
Redshift z = 9–10 object selection is the effective limit of Hubble Space Telescope (HST) imaging capability, even when confirmed with Spitzer. If only a few photometry data points are available, it becomes attractive to add criteria based on their morphology in these J- and H-band images. One could do so through visual inspection, a size criterion, or alternate morphometrics. We explore a vetted sample of Brightest of Reionizing Galaxies (BoRG) z ∼ 9 and z ∼ 10 candidate galaxies and the object rejected by Morishita+ to explore the utility of a size criterion in z = 9–10 candidate selection. A stringent, point-spread function (PSF)-corrected effective radius criterion ([[Formula]]) would result in the rejection of 65%–70% of the interlopers visually rejected by Morishita et al. It may also remove up to ∼20% of bona fide brightest (L≫L{sup ∗}) z = 9 or 10 candidates from a BoRG selected sample based on the Mason et al. luminosity functions, assuming the Holwerda et al. z∼9 size–luminosity relation. We argue that including a size constraint in lieu of a visual inspection may serve in wide-field searches for these objects in, e.g., Euclid or HST archival imaging with the understanding that some brightest (L≫L{sup ∗}) candidates may be missed. The sizes of the candidates found by Morishita et al. follow the expected size distribution of z ∼ 9 for bright galaxies, consistent with the log normal in Shibuya et al. and single objects. Two candidates show high star formation surface density (Σ{sub SFR}>25M{sub ⊙} kpc{sup −2}) and all merit further investigation and follow-up observations.
Paired Neural Network for Matching Experimental and Predicted Infrared Spectra
Here, we present a novel machine learning (ML)-based scoring technique for determining the similarity between experimental and predicted infrared (IR) spectra for identification purposes. IR spectroscopy is a powerful technique used to identify the molecular structure and composition of a sample by measuring the unique vibrational frequency pattern of the molecule’s functional groups. Molecular identifications are often made by comparing experimental and reference spectra. However, the limited number of reference spectra available in spectral libraries can confound the identification process. Alternative identification procedures rely on in silico techniques to simulate spectra for a wide range of molecules. However, scoring spectral similarity between an experimental query and computationally predicted reference remains a significant challenge. Our proposed ML-based scoring technique overcomes these barriers by accurately and efficiently determining spectral similarity.
Genomic characterization of rare earth binding by Shewanella oneidensis
Abstract Rare earth elements (REE) are essential ingredients of sustainable energy technologies, but separation of individual REE is one of the hardest problems in chemistry today. Biosorption, where molecules adsorb to the surface of biological materials, offers a sustainable alternative to environmentally harmful solvent extractions currently used for separation of rare earth elements (REE). The REE-biosorption capability of some microorganisms allows for REE separations that, under specialized conditions, are already competitive with solvent extractions, suggesting that genetic engineering could allow it to leapfrog existing technologies. To identify targets for genomic improvement we screened 3,373 mutants from the whole genome knockout collection of the known REE-biosorbing microorganism Shewanella oneidensis MR-1. We found 130 genes that increased biosorption of the middle REE europium, and 112 that reduced it. We verified biosorption changes from the screen for a mixed solution of three REE (La, Eu, Yb) using Inductively Coupled Plasma Mass Spectrometry (ICP-MS) in solution conditions with a range of ionic strengths and REE concentrations. We identified 18 gene ontologies and 13 gene operons that make up key systems that affect biosorption. We found, among other things, that disruptions of a key regulatory component of the arc system ( hptA ), which regulates cellular response to anoxic environments and polysaccharide biosynthesis related genes ( wbpQ , wbnJ , SO_3183 ) consistently increase biosorption across all our solution conditions. Our largest total biosorption change comes from our SO_4685 , a capsular polysaccharide (CPS) synthesis gene, disruption of which results in an up to 79% increase in biosorption; and nusA, a transcriptional termination/anti-termination protein, disruption of which results in an up to 35% decrease in biosorption. Knockouts of glnA , pyrD , and SO_3183 produce small but significant increases (≈ 1%) in relative biosorption affinity for ytterbium over lanthanum in multiple solution conditions tested, while many other genes we explored have more complex binding affinity changes. Modeling suggests that while these changes to lanthanide biosorption selectivity are small, they could already reduce the length of repeated enrichment process by up to 27%. This broad exploratory study begins to elucidate how genetics affect REE-biosorption by S. oneidensis , suggests new areas of investigation for better mechanistic understanding of the membrane chemistry involved in REE binding, and offer potential targets for improving biosorption and separation of REE by genetic engineering.