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All sources NASA NTRS DOE OSTI

DOE OSTI2020

Place polarized neutron reflectivity data in bins of constant wavevector transfer

Code to place polarized neutron reflectivity into bins of constant Qz with regard for Zeeman energy change to the spin-flip channel. The code is written as a Jupyter notebook. Example data are included as separate files (spin_down.txt and spin_up.txt). As a first step, run all cells in the notebook. Opportunities are identified for users to make their own choices for analysis of the data. The code is written to be a stand-alone operation on data collected from a pulse neutron source that have been previously normalized to the wavelength dependence of the incident beam spectrum, background subtracted, etc. The constant Qz binning (this code) is the last step to perform in the analysis (reduction) workflow. This step yields the the reflectivities for the four neutron spin cross-sections. A future intention is to create a version of this code that will be one module of many in the data analysis workflow.

Fitzsimmons, Michael [Oak Ridge National Lab. (ORN↗

DOE OSTI2023

Cyclic Thermal and Structural Testing of a Hot Particle Storage Bin

Thermal energy storage is a key element in concentrating solar energy systems. In 2017 a Roadmap toward a third-generation system that could meet the SunSHOT goals of 0.06 $/kWe recommended increasing temperatures to > 700° C for heat transfer media to in-crease thermal efficiencies and lower levelized costs of heat. In 2021, the U.S. Department of Energy selected the particle pathway, G3P3, to build a 1 MWt prototype solar tower with 6 MWh thermal energy storage at the NSTTF in Albuquerque, NM. Of the primary components, the falling particle receiver, and particle-to-sCO2 heat exchanger have been demonstrated at the 250 kWt capacity. The storage component is now being demonstrated as part of the G3P3-USA and G3P3-KSA pilot plants. Storage bin liner materials have been demonstrated by KSU in 2016 and 2019. A flowing particle storage container was demonstrated in 2020 by KSU. The testing presented in this work will be the first to test the particle to wall interactions with mono-lithic refractory insulation, and to validate a transient thermal transport model with the unique kinetics of bulk solids in funnel-flow where cooler particles near the walls flow inward toward a hot central flow channel. This work will also de-risk and characterize the specific design of the G3P3-USA storage bin.

Sment, Jeremy↗

NASA NTRS2021

A Simulation Study of Bin-and-Sort Policies in a Distributed System for Flights Scheduling

This is a report on the results of a simulation experiment conducted on an automated distributed system for scheduling flights in a shared airspace. The scheduling is carried out by computer systems owned by the private operators of the flights, which interface through a centralized independent server. The scheduling requires determining which of the group of flights at hand (whether owned by the same operator or different ones) are to have the advantage of being scheduled before the others. A chosen method of grouping and prioritizing flights must: have the ability to schedule a flight promptly, prevent scheduling conflicts between pairs of overlapping flight routes, and be computationally feasible. Scheduling flights one by one is the First Come First Served policy. Scheduling too many at a time is infeasible. The type of scheduling policy proposed herein, called bin-and-sort, is an attempt to reach a compromise between these two extremes. Bin-and-sort allows for each operator to choose its criteria for prioritizing its flights, and for the centralized component to use different arbitration criteria. A number of these criteria are used in the simulation presented herein. The results of each criterion choice are reported and analyzed.

flight scheduling↗

NASA NTRS2021

A Simulation Study of Bin-and-Sort Policies in a Distributed System for Flights Scheduling

flight scheduling↗

DOE OSTI2024

Designing a Convection‐Cloud Chamber for Collision‐Coalescence Using Large‐Eddy Simulation With Bin Microphysics

Abstract Collisional growth of cloud droplets is an essential yet uncertain process for drizzle and precipitation formation. To improve the quantitative understanding of this key component of cloud‐aerosol‐turbulence interactions, observational studies of collision‐coalescence in a controlled laboratory environment are needed. In an existing convection‐cloud chamber (the Pi Chamber), collisional growth is limited by low liquid water content and short droplet residence times. In this work, we use numerical simulations to explore various configurations of a convection‐cloud chamber that may intensify collision‐coalescence. We employ a large‐eddy simulation (LES) model with a size‐resolved (bin) cloud microphysics scheme to explore how cloud properties and the intensity of collision‐coalescence are affected by the chamber size and aspect ratio, surface roughness, side‐wall wetness, side‐wall temperature arrangement, and aerosol injection rate. Simulations without condensation and evaporation within the domain are first performed to explore the turbulence dynamics and wall fluxes. The LES wall fluxes are used to modify the Scalar Flux‐budget Model, which is then applied to demonstrate the need for non‐uniform side‐wall temperature (two side walls as warm as the bottom and the two others as cold as the top) to maintain high supersaturation in a tall chamber. The results of LES with full cloud microphysics reveal that collision‐coalescence is greatly enhanced by employing a taller chamber with saturated side walls, non‐uniform side‐wall temperature, and rough surfaces. For the conditions explored, although lowering the aerosol injection rate broadens the droplet size distribution, favoring collision‐coalescence, the reduced droplet number concentration decreases the frequency of collisions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

An Empirical Validation of a Constrained Bin Packing Algorithm for a Home Energy Management System

The increasing number of intelligent electrical appliances and home energy management systems provide a big opportunity for demand response services from residential and small commercial buildings to the grid. Simultaneously, direct control of individual devices by utilities can cause communication bottlenecks, as well as coordination and privacy concerns. These challenges can be addressed by combining the constituent devices into a single house battery equivalent for the purposes of demand response, using Minkowski sum and a 2d bin packing problem. However, the well-studied traditional problems have not been tested in a real house, as implementation carries significant challenges of its own. We deploy the packing problem on residential devices in a controllable house. We report the barriers we found, such as charge forecast and scalability of the algorithm, and discuss our solutions. The study serves as an intermediate step between existing theoretical research and possible future steps, such as prototype deployments of systems that provide residential demand response.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Materials Data on BiN by Materials Project

BiN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Bi–N bond lengths are 2.75 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Measurement of the CKM angle γ with B ± → D[K ∓ π ± π ± π ∓ ]h ± decays using a binned phase-space approach

The CKM angle γ is determined from CP-violating observables measured in B ± → D[K ∓ π ± π ± π ∓ ]h ± , (h = K, π) decays, where the measurements are performed in bins of the decay phase-space of the D meson. Using proton-proton collision data collected by the LHCb experiment at centre-of-mass energies of 7, 8 and 13 TeV, corresponding to a total integrated luminosity of 9 fb –1 , γ is determined to be $\gamma ={\left(54.8\begin{array}{c}+6.0\\ {}-5.8\end{array}\begin{array}{c}+0.6\\ {}-0.6\end{array}\begin{array}{c}+6.7\\ {}-4.3\end{array}\right)}^{\circ },$ where the first uncertainty is statistical, the second systematic and the third from the external inputs on the coherence factors and strong phases of the D-meson decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Impacts of Aerosol and Environmental Conditions on Maritime and Continental Deep Convective Systems Using a Bin Microphysical Model

A series of model simulations were conducted to investigate the effects of cloud condensation nuclei (CCN) loading and convective available potential energy (CAPE) on tropical maritime and midlatitude continental deep convection. Dynamical downscaling from global aerosol reanalysis was used to represent aerosol fields for the two convective regimes. We describe a control run and multiple sensitivity experiments using a limited-area model, employing spectral-bin cloud microphysics. The CCN loading is perturbed between the target maritime and continental conditions, roughly 40–2,000 cm -3 at 850 hPa and 1% supersaturation. Surface precipitation rates monotonically increase with increasing CCN loading for both the maritime and continental situations, while these monotonic increases are disrupted in the simulations with reduced CAPE. The increase in precipitation is in the form of convective precipitation, at the expense of stratiform precipitation. CCN increases promote increases in supercooled cloud water, in agreement with previous modeling studies. However, in the simulations investigated herein, the changes in supercooled water have different impacts on the cloud microphysics in the maritime and continental simulations. Increased supercooled water contents lead to more hail and less graupel in the continental simulation. For the maritime simulation, enhanced supercooled cloud water contents promote an increase in graupel since little or no hail is produced. This distinction is due to the difference in relative magnitudes and peak altitudes of supercooled water and snow amounts, which is further attributable to moisture and dynamical differences in the two cases.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Observed and Bin Model Simulated Evolution of Drop Size Distributions in High-Based Cumulus Congestus Over the United Arab Emirates

This study examines microphysical processes in developing high-based cumulus congestus over the United Arab Emirates using aircraft observations and a large-eddy-simulation model with bin microphysics. A notable feature of this case is the lack of mm-sized drops despite having a liquid cloud layer >3.5 km deep, contrasting with copious large drops observed in maritime tropical cumulus congestus having a similar vertical extent. Modeled drop size distributions are similar to observations at various temperatures between 9.5 and –12°C, including the lack of mm-sized drops. Cloud dilution leads to low-to-moderate liquid water contents (~0.5–1.5 g m –3 ) in most of the cloud core, several times smaller than adiabatic values. Dilution is enhanced in the inflowing branch of the toroidal circulations associated with individual cloud thermals, which are favored regions for secondary droplet activation (activation above cloud base). Secondary activation in general contributes substantially to the droplet population. Turning it off leads to a sharp decrease in droplet concentration and increase in mean size aloft, but does little to increase rain drop production. Warm rain generation (or lack thereof) in this case is therefore determined more by the sub-cloud aerosol and the cloud base droplet size distribution (DSD) than DSD evolution aloft from secondary droplet activation. Decreasing the aerosol concentration by a factor of 10 greatly increases production of large drops via collision-coalescence. Thus, despite its high base (low temperatures) and substantial dilution, the simulated cloud is thermodynamically and dynamically capable of rapidly producing copious mm-sized drops from collision-coalescence under pristine aerosol conditions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

High-fidelity remote entanglement of trapped atoms mediated by time-bin photons

Abstract Photonic interconnects between quantum processing nodes are likely the only way to achieve large-scale quantum computers and networks. The bottleneck in such an architecture is the interface between well-isolated quantum memories and flying photons. We establish high-fidelity entanglement between remotely separated trapped atomic qubit memories, mediated by photonic qubits stored in the timing of their pulses. Such time-bin encoding removes sensitivity to polarization errors, enables long-distance quantum communication, and is extensible to quantum memories with more than two states. Using a measurement-based error detection process and suppressing a fundamental source of error due to atomic recoil, we achieve an entanglement fidelity of 97% and show that fundamental limits due to atomic recoil still allow fidelities in excess of 99.9%.

Science & Technology - Other Topics↗

DOE OSTI2024

Coassembly and binning of a twenty-year metagenomic time-series from Lake Mendota

Abstract The North Temperate Lakes Long-Term Ecological Research (NTL-LTER) program has been extensively used to improve understanding of how aquatic ecosystems respond to environmental stressors, climate fluctuations, and human activities. Here, we report on the metagenomes of samples collected between 2000 and 2019 from Lake Mendota, a freshwater eutrophic lake within the NTL-LTER site. We utilized the distributed metagenome assembler MetaHipMer to coassemble over 10 terabases (Tbp) of data from 471 individual Illumina-sequenced metagenomes. A total of 95,523,664 contigs were assembled and binned to generate 1,894 non-redundant metagenome-assembled genomes (MAGs) with ≥50% completeness and ≤10% contamination. Phylogenomic analysis revealed that the MAGs were nearly exclusively bacterial, dominated by Pseudomonadota (Proteobacteria, N = 623) and Bacteroidota (N = 321). Nine eukaryotic MAGs were identified by eukCC with six assigned to the phylum Chlorophyta. Additionally, 6,350 high-quality viral sequences were identified by geNomad with the majority classified in the phylum Uroviricota. This expansive coassembled metagenomic dataset provides an unprecedented foundation to advance understanding of microbial communities in freshwater ecosystems and explore temporal ecosystem dynamics.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Continuous and discrete phasor analysis of binned or time-gated periodic decays

The time-resolved analysis of periodically excited luminescence decays by the phasor method in the presence of time-gating or binning is revisited. Analytical expressions for discrete configurations of square gates are derived, and the locus of the phasors of such modified periodic single-exponential decays is compared to the canonical universal semicircle. The effects of instrument response function offset, decay truncation, and gate shape are also discussed. Finally, modified expressions for the phase and modulus lifetimes are provided for some simple cases. A discussion of a modified phasor calibration approach is presented, and an illustration of the new concepts with examples from the literature concludes this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

A method for achieving complete microbial genomes and improving bins from metagenomics data

Metagenomics facilitates the study of the genetic information from uncultured microbes and complex microbial communities. Assembling complete microbial genomes ( i.e ., circular with no misassemblies) from metagenomics data is difficult because most samples have high organismal complexity and strain diversity. Less than 100 circularized bacterial and archaeal genomes have been assembled from metagenomics data despite the thousands of datasets that are available. Circularized genomes are important for (1) building a reference collection as scaffolds for future assemblies, (2) providing complete gene content of a genome, (3) confirming little or no contamination of a genome, (4) studying the genomic context and synteny of genes, and (5) linking protein coding genes to ribosomal RNA genes to aid metabolic inference in 16S rRNA gene sequencing studies. We developed a method to achieve circularized genomes using iterative assembly, binning, and read mapping. In addition, this method exposes potential misassemblies from k-mer based assemblies. We chose species of the Candidate Phyla Radiation (CPR) to focus our initial efforts because they have small genomes and are only known to have one ribosomal RNA operon. We present 34 circular CPR genomes, one circular Margulisbacteria genome, and two circular megaphage genomes from 19 public and published datasets. We demonstrate findings that would likely be difficult without circularizing genomes, including that ribosomal genes are likely not operonic in the majority of CPR, and that some CPR harbor diverged forms of RNase P RNA. Code and a tutorial for this method is available at https://github.com/lmlui/Jorg .

Lui, Lauren↗

DOE OSTI2022

Hyperentangled Time-Bin and Polarization Quantum Key Distribution

Fiber-based quantum communication networks are currently limited without quantum repeaters. Satellite-based quantum links have been proposed to extend the network domain. Here, we develop a quantum communication system, suitable for realistic satellite-to-ground communication. With this system, we execute an entanglement-based quantum key distribution (QKD) protocol developed by Bennett, Brassard, and Mermin (BBM92), achieving quantum bit-error rates (QBERs) below 2% in all bases. More importantly, we demonstrate low-QBER execution of a higher-dimensional hyperentanglement-based QKD protocol, using photons simultaneously entangled in polarization and time bin, leading to significantly higher secure key rates, at the cost of increased technical complexity and system size. We show that our protocol is suitable for a space-to-ground link, after incorporating Doppler-shift compensation, and verify its security using a rigorous finite-key analysis. Additionally, we discuss system-engineering considerations relevant to those and other quantum communication protocols and their dependence on what photonic degrees of freedom are utilized.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

An overview of continuous and discrete phasor analysis of binned or time-gated periodic decays

Time-resolved analysis of periodically excited luminescence decays by the phasor method in the presence of time gating or binning is revisited. Analytical expressions for discrete configurations of square gates are derived and the locus of the phasors of such modified periodic single-exponential decays is compared to the canonical universal semicircle. The effects of IRF offset, decay truncation and gate shape are also discussed. Finally, modified expressions for the phase and modulus lifetimes are provided for some simple cases. A discussion of a modified phasor calibration approach is presented.

42 ENGINEERING↗

DOE OSTI2020

Advantages and Limits of Metagenomic Assembly and Binning of a Giant Virus

ABSTRACT Giant viruses have large genomes, often within the size range of cellular organisms. This distinguishes them from most other viruses and demands additional effort for the successful recovery of their genomes from environmental sequence data. Here, we tested the performance of genome-resolved metagenomics on a recently isolated giant virus, Fadolivirus, by spiking it into an environmental sample from which two other giant viruses were isolated. At high spike-in levels, metagenome assembly and binning led to the successful genomic recovery of Fadolivirus from the sample. A complementary survey of the major capsid protein indicated the presence of other giant viruses in the sample matrix but did not detect the two isolated from this sample. Our results indicate that genome-resolved metagenomics is a valid approach for the recovery of near-complete giant virus genomes given that sufficient clonal particles are present. However, our data also underline that a vast majority of giant viruses remain currently undetected, even in an era of terabase-scale metagenomics. IMPORTANCE The discovery of large and giant nucleocytoplasmic large DNA viruses (NCLDV) with genomes in the megabase range and equipped with a wide variety of features typically associated with cellular organisms was one of the most unexpected, intriguing, and spectacular breakthroughs in virology. Recent studies suggest that these viruses are highly abundant in the oceans, freshwater, and soil, impact the biology and ecology of their eukaryotic hosts, and ultimately affect global nutrient cycles. Genome-resolved metagenomics is becoming an increasingly popular tool to assess the diversity and coding potential of giant viruses, but this approach is currently lacking validation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

MVP: a modular viromics pipeline to identify, filter, cluster, annotate, and bin viruses from metagenomes

While numerous computational frameworks and workflows are available for recovering prokaryote and eukaryote genomes from metagenome data, only a limited number of pipelines are designed specifically for viromics analysis. With many viromics tools developed in the last few years alone, it can be challenging for scientists with limited bioinformatics experience to easily recover, evaluate quality, annotate genes, dereplicate, assign taxonomy, and calculate relative abundance and coverage of viral genomes using state-of-the-art methods and standards. Here, we describe Modular Viromics Pipeline (MVP) v.1.0, a user-friendly pipeline written in Python and providing a simple framework to perform standard viromics analyses. MVP combines multiple tools to enable viral genome identification, characterization of genome quality, filtering, clustering, taxonomic and functional annotation, genome binning, and comprehensive summaries of results that can be used for downstream ecological analyses. Overall, MVP provides a standardized and reproducible pipeline for both extensive and robust characterization of viruses from large-scale sequencing data including metagenomes, metatranscriptomes, viromes, and isolate genomes. As a typical use case, we show how the entire MVP pipeline can be applied to a set of 20 metagenomes from wetland sediments using only 10 modules executed via command lines, leading to the identification of 11,656 viral contigs and 8,145 viral operational taxonomic units (vOTUs) displaying a clear beta-diversity pattern. Further, acting as a dynamic wrapper, MVP is designed to continuously incorporate updates and integrate new tools, ensuring its ongoing relevance in the rapidly evolving field of viromics. MVP is available at https://gitlab.com/ccoclet/mvp and as versioned packages in PyPi and Conda.

59 BASIC BIOLOGICAL SCIENCES↗