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DOE OSTI2025

Demographic Microsimulator for Integrated Urban Systems: Adapting Panel Survey of Income Dynamics to Capture the Continuum of Life

Agent-based models (ABMs) in transportation modeling simulate activity and travel decisions at the disaggregate level of households and individuals. To do this, ABMs require detailed and realistic information on agents’ socioeconomic and demographic characteristics. Various synthetic population generators have been proposed to address this need. However, most of those currently in practice are cross-sectional in nature and do not account for the dynamics within households and individuals as they progress through life events over time. This is a major shortcoming, as literature has shown that transportation decisions are affected by the transition between and co-occurrence of life cycle events. While some demographic evolution simulators have been proposed to address this issue, they are developed using cross-sectional data and capture only a small set of life cycle events and their interdependence. Addressing these drawbacks, we propose a demographic microsimulator (DEMOS) that captures the “continuum of life” by considering a range of household- and individual-level life cycle events. DEMOS is developed using the Panel Survey of Income Dynamics, one of the world’s longest-running longitudinal surveys. The DEMOS submodels consider key life cycle events that are influenced by agents’ demographic variables. DEMOS is applied to evolve the population of the San Francisco Bay Area over a 9-year horizon. Results demonstrate how DEMOS generates life trajectories and how DEMOS outputs match the observed demographic trends. DEMOS is expected to enable longitudinal analysis in the context of ABMs and expand ABMs analyses relating to dynamic processes such as household-level vehicle transactions.

Demographic evolution↗

DOE OSTI2024

Axion Dark Matter eXperiment: Run 1A analysis details

The ADMX Collaboration gathered data for its Run 1A axion dark matter search from January 2017 to June 2017, scanning with an axion haloscope over the frequency range 645–680 MHz ( 2.66 – 2.81 μ eV in axion mass) at Dine-Fischler-Srednicki-Zhitnitskii (DFSZ) sensitivity. The resulting axion search found no axionlike signals comprising all the dark matter in the form of a virialized galactic halo over the entire frequency range, implying lower bound exclusion limits at or below DFSZ coupling at the 90% confidence level. This paper presents expanded details of the axion search analysis of Run 1A, including review of relevant experimental systems, data-taking operations, preparation and interpretation of raw data, axion search methodology, candidate handling, and final axion limits. Published by the American Physical Society 2024

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

A Processing and Analytics System for Microscopy Data Workflows: The Pycroscopy Ecosystem of Packages

Major advancements in fields as diverse as biology and quantum computing have relied on a multitude of microscopy techniques. Despite the considerable proliferation of these instruments, significant bottlenecks remain in terms of processing, analysis, storage, and retrieval of the acquired datasets. Aside from lack of file standards, individual domain-specific analysis packages are often disjoint from the underlying datasets, and thus keeping track of analysis and processing steps remains tedious for the end-user, hampering reproducibility. Here, in this study, the pycroscopy ecosystem of packages is introduced, an open-source python-based ecosystem underpinned by a common data model. The data model, termed the N-dimensional spectral imaging data format, is realized in pycroscopy's sidpy package. This package is built on top of dask arrays, thus leveraging dask array attributes, but expanding them to accelerate microscopy relevant analysis and visualization. Several examples of the use of the pycroscopy ecosystem to create workflows for data ingestion and analysis of scanning transmission electron microscopy (STEM) and scanning probe microscopy data are shown. Adoption of such standardized routines will be critical to usher in the next generation of autonomous instruments where processing, computation, and meta-data storage will be critical to overall experimental operations.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Distinguishing Leptothrix and Sphaerotilus genera by an integrated genomic-phenotypic analysis supported by new Leptothrix genomes

The Sphaerotilus-Leptothrix group of bacteria includes one of the first described microorganisms, Leptothrix ochracea, an uncultured type strain, plus isolates of Leptothrix and Sphaerotilus. This group is unified by the ability to form sheaths and oxidize metals, although L. ochracea exhibits obvious ecological, morphological, and functional differences from the rest of Sphaerotilus-Leptothrix. Recently, there have been calls to combine the group into one genus, Sphaerotilus; however, these studies lacked adequate genomic representation of L. ochracea. Here, we present a comprehensive comparative genomic analysis of the Sphaerotilus-Leptothrix group, including expanded representation of L. ochracea, a closely related novel species, Leptothrix toolikensis, and two new isolates (Leptothrix mechoopdaensis). Analysis of 38 genomes resolves three phylogenetic and functional groups: the ochracea-type Leptothrix (Group 1), the mobilis-type Leptothrix (Group 2), and Sphaerotilus (Group 3). Group 1 genomes form a separate genus based on average nucleotide identity and alignment fraction. The genomes clearly diverge from the rest of Sphaerotilus-Leptothrix in phylogeny, size, and metabolic potential. Group 1 genomes are much smaller (2.59–3.04 Mb) than those of Groups 2 (4.55–6.06 Mb) and 3 (3.94–5.07 Mb), while encoding more metal oxidases and fewer carbohydrate-active enzymes. Group 2 clusters with Group 3 phylogenetically and is similar in organic carbon metabolisms but maintains more metal oxidation genes. Group 2 members lack homogeneity in phenotype and genotype, suggesting that additional isolates and genomes are needed for confident classification. However, Group 1 genomes (L. ochracea and L. toolikensis) show clear divergence, precluding their inclusion in Sphaerotilus and supporting the retention of the genus Leptothrix.

Leptothrix↗

NASA NTRS1992

FDDO and DSMC analyses of rarefied gas flow through 2D nozzles

Two different approaches, the finite-difference method coupled with the discrete-ordinate method (FDDO), and the direct-simulation Monte Carlo (DSMC) method, are used in the analysis of the flow of a rarefied gas expanding through a two-dimensional nozzle and into a surrounding low-density environment. In the FDDO analysis, by employing the discrete-ordinate method, the Boltzmann equation simplified by a model collision integral is transformed to a set of partial differential equations which are continuous in physical space but are point functions in molecular velocity space. The set of partial differential equations are solved by means of a finite-difference approximation. In the DSMC analysis, the variable hard sphere model is used as a molecular model and the no time counter method is employed as a collision sampling technique. The results of both the FDDO and the DSMC methods show good agreement. The FDDO method requires less computational effort than the DSMC method by factors of 10 to 40 in CPU time, depending on the degree of rarefaction.

Chung, Chan-Hong↗

NASA NTRS2016

Experiment Design and Characterization for the Study of Afterbody Radiation During Mars Entry

Recent work has shown that a significant contributor to the afterbody aeroheating during Mars entry is radiation. However, relevant ground test data is not available to help assess the uncertainty associated with prediction of the radiation when designing the thermal protection system for the aeroshell afterbody. The present work is aimed at designing an experiment which allows the study of the afterbody radiation experienced during Mars entry. The X2 expansion tube at the University of Queensland is used to generate the relevant experimental freestream flow conditions. Analysis is carried out to accurately characterize the generated experimental freestream conditions. A two dimensional wedge model is used to produce the expanding flow which simulates aspects of the afterbody flow around Mars entry vehicles. Preliminary analysis of the generated expanding flow shows that it produces significant radiation in the mid-infrared region and has a steady duration of about 50-110 μs. This allows emission spectroscopy to be conducted in the future.

Gu, S.↗

DOE OSTI2025

The reference genome for the northeastern Pacific bull kelp, Nereocystis luetkeana

Bull kelp, Nereocystis luetkeana, is a northeastern Pacific kelp with broad distribution from Alaska to central California. Its population declines have caused severe concerns in northern California, the Salish Sea in Washington, and recently in some populations in Oregon. Despite bull kelp's accumulated ecological and physiological studies, an assembled and annotated genomic reference was still unavailable. Here, we report the complete and annotated genome of Nereocystis luetkeana, produced by the California Conservation Genomics Project (CCGP), which aims to reveal genomic diversity patterns across California by sequencing the complete genomes of approximately 150 carefully selected species. The genome was assembled into 1562 scaffolds with 449.82 Mb, 80x of coverage and 22 952 gene models. BUSCO assembly showed a completeness score of 72% for the stramenopiles gene set. The mitochondria and chloroplast genome sequences have 37 Kb and 131 Mb, respectively. The orthology analysis between 10 Phaeophycean genomes showed 1065 expanded and 286 unique orthogroups for this species. Pairwise comparisons showed 542 orthogroups present only in N. luetkeana and M. pyrifera, another large-body kelp. The enrichment analysis of these orthogroups showed important functions related to central metabolism and signaling due to ATPases enrichment in these two species. This genome assembly will provide an essential resource for the ecology, evolution, conservation, and breeding of bull kelp.

California Conservation Genomics Project—CCGP↗

DOE OSTI2019

UO 2 2+ -mediated ring contraction of pyrihexaphyrin: synthesis of a contracted expanded porphyrin-uranyl complex

A new mixed hexaphyrin, pyrihexaphyrin (0.1.0.0.1.0) (1), was prepared via an acid catalyzed cyclization between 5,5'-(pyridine-2,6-diyl)bis(pyrrole-2-carbaldehyde) (2) and terpyrrole (3). This expanded porphyrin undergoes a ring contraction upon metallation with uranyl silylamide [UO 2 [N(SiMe 3 ) 2 ] 2 ] under anaerobic conditions followed by purification over basic aluminum oxide exposed to air. The uranyl-contracted pyrihexaphyrin (0.0.0.0.1.0) complex (4) produced as a result contains a unique structural architecture and possesses a formally 22 π-electron globally aromatic periphery, as inferred from NMR spectroscopy, single crystal X-ray diffraction, and computational analyses. Support for the proposed contraction mechanism came from experimental data and DFT calculations. Proton NMR and mass spectroscopic analysis provided the first insight into expanded porphyrin-mediated activation of the uranyl dication (UO 2 2+ ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Global analysis of SBP gene family in Brachypodium distachyon reveals its association with spike development

SQUAMOSA-promoter binding like proteins (SBPs/SPLs) are plant specific transcription factors targeted by miR156 and involved in various biological pathways, playing multi-faceted developmental roles. This gene family is not well characterized in Brachypodium. We identified a total of 18 SBP genes in B. distachyon genome. Phylogenetic analysis revealed that SBP gene family in Brachypodium expanded through large scale duplication. A total of 10 BdSBP genes were identified as targets of miR156. Transcript cleavage analysis of selected BdSBPs by miR156 confirmed their antagonistic connection. Alternative splicing was observed playing an important role in BdSBPs and miR156 interaction. Characterization of T-DNA Bdsbp9 mutant showed reduced plant growth and spike length, reflecting its involvement in the spike development. Expression of a majority of BdSBPs elevated during spikelet initiation. Specifically, BdSBP1 and BdSBP3 differentially expressed in response to vernalization. Differential transcript abundance of BdSBP1, BdSBP3, BdSBP8, BdSBP9, BdSBP14, BdSBP18 and BdSBP23 genes was observed during the spike development under high temperature. Co-expression network, protein–protein interaction and biological pathway analysis indicate that BdSBP genes mainly regulate transcription, hormone, RNA and transport pathways. Our work reveals the multi-layered control of SBP genes and demonstrates their association with spike development and temperature sensitivity in Brachypodium.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

How to Host An Effective Data Competition: Statistical Advice for Competition Design and Analysis

Data competitions rely on real-time leaderboards to rank competitor entries and stimulate algorithm improvement. While such competitions have become quite popular and prevalent, particularly in supervised learning formats, their implementations by the host are highly variable. Without careful planning, a supervised learning competition is vulnerable to overfitting, where the winning solutions are so closely tuned to the particular set of provided data that they cannot generalize to the underlying problem of interest to the host. This paper outlines some important considerations for strategically designing relevant and informative data sets to maximize the learning outcome from hosting a competition based on our experience. It also describes a postcompetition analysis that enables robust and efficient assessment of the strengths and weaknesses of solutions from different competitors, as well as greater understanding of the regions of the input space that are well-solved. The postcompetition analysis, which complements the leaderboard, uses exploratory data analysis and generalized linear models (GLMs). The GLMs not only expand the range of results we can explore, they also provide more detailed analysis of individual subquestions including similarities and differences between algorithms across different types of scenarios, universally easy or hard regions of the input space, and different learning objectives. When coupled with a strategically planned data generation approach, the methods provide richer and more informative summaries to enhance the interpretation of results beyond just the rankings on the leaderboard. The methods are illustrated with a recently completed competition to evaluate algorithms capable of detecting, identifying, and locating radioactive materials in an urban environment.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

4.2.1.31 Integrated Life Cycle Sustainability Analysis

This project provides the Department of Energy's Bioenergy Technologies Office (BETO) with strategic decision-support for the evaluation of its R&D portfolio by developing, validating, and applying a coherent methodology and consistent model framework to quantify the net effects of an expanding US bioeconomy. The framework fills an analysis gap previously identified by Peer Review and supports a related milestone in BETO's Multi-Year Program Plan. The framework was scoped with inputs from practitioners in academia, national laboratories, and federal agencies. The model is a top-down, economy-wide framework using a coherent methodology to compute environmental and socio-economic metrics. It is purposefully complementary to existing bottom-up, process-based techno-economic and life cycle assessment BETO tools and uses their data as inputs. Presently, the model covers several commercial and near-commercial biofuel routes and an emerging pathway for plastics upcycling. It covers temporal detail across four time-steps and is currently being expanded with a prospective modeling capability. The model has provided analyses for the Third Triennial Report to Congress (RtC3) on the environmental impacts of the Renewable Fuel Standard (RFS2), among others. As part of this project, NREL also provides scientific support to BETO in the International Energy Agency's Technology Collaboration Program on Bioenergy (IEA Bioenergy) Task 45 on Sustainability. Here, NREL evaluates and synthesizes activities that develop, compare, or apply metrics, methods, and tools to quantify sustainability effects of bioeconomy products. NREL also coordinates related national lab involvement and a BETO Working Group on Sustainable Land Management.

bioeconomy↗

DOE OSTI2023

Site 300 Water Line - Zone 3 In Fill Assessment Soil Sampling and Analysis Plan (Addendum 1, March 2023)

The purpose of this addendum is to expand the Site 300 Water Line Project – Zone 3 In Fill Assessment Soil Sampling and Analysis Plan (SAP), (LLNL-AM-826971), dated August 2021. This addendum will be used in conjunction with the SAP. All policies and procedures set forth in the SAP that are not modified in this addendum will remain in effect for the duration of the project, where applicable.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1993

Nuclear Engine System Simulation (NESS) version 2.0

The topics are presented in viewgraph form and include the following; nuclear thermal propulsion (NTP) engine system analysis program development; nuclear thermal propulsion engine analysis capability requirements; team resources used to support NESS development; expanded liquid engine simulations (ELES) computer model; ELES verification examples; NESS program development evolution; past NTP ELES analysis code modifications and verifications; general NTP engine system features modeled by NESS; representative NTP expander, gas generator, and bleed engine system cycles modeled by NESS; NESS program overview; NESS program flow logic; enabler (NERVA type) nuclear thermal rocket engine; prismatic fuel elements and supports; reactor fuel and support element parameters; reactor parameters as a function of thrust level; internal shield sizing; and reactor thermal model.

Pelaccio, Dennis G.↗

DOE OSTI2018

Remote visual analysis of large turbulence databases at multiple scales

The remote analysis and visualization of raw large turbulence datasets is challenging. Current accurate direct numerical simulations (DNS) of turbulent flows generate datasets with billions of points per time-step and several thousand time-steps per simulation. Until recently, the analysis and visualization of such datasets was restricted to scientists with access to large supercomputers. The public Johns Hopkins Turbulence database simplifies access to multi-terabyte turbulence datasets and facilitates the computation of statistics and extraction of features through the use of commodity hardware. In this paper, we present a framework designed around wavelet-based compression for high-speed visualization of large datasets and methods supporting multi-resolution analysis of turbulence. By integrating common technologies, this framework enables remote access to tools available on supercomputers and over 230 terabytes of DNS data over the Web. Finally, the database toolset is expanded by providing access to exploratory data analysis tools, such as wavelet decomposition capabilities and coherent feature extraction.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Doppler Lidar Measurements of Wind Variability and LLJ Properties in Central Oklahoma during the August 2017 Land–Atmosphere Feedback Experiment

Abstract Low-level jets (LLJs) are an important nocturnal source of wind energy in the U.S. Great Plains. An August 2017 lidar-based field-measurement campaign [the Land–Atmosphere Feedback Experiment (LAFE)] studied LLJs over the central SGP site in Oklahoma and found nearly equal occurrences of the usual southerly jets and postfrontal northeasterly jets—typically rare during this season—for an opportunity to compare the two types of LLJs during this month. Southerly winds were stronger than the northeasterlies by more than 4 m s −1 on average, reflecting a significantly higher frequency of winds stronger than 12 m s −1 . The analysis of this dataset has been expanded to other SGP Doppler-lidar sites to quantify the variability of winds and LLJ properties between sites of different land use. Geographic variations of winds over the study area were noted: on southerly wind nights, the winds blew stronger at the highest, westernmost sites by 2 m s −1 , whereas on the northeasterly flow nights, the easternmost sites had the strongest wind speeds. Lidar measurements at 5 sites during August 2017, contrasted to the 2016–21 summertime data, revealed unusual wind and LLJ conditions. Temporal hodographs using hourly averaged winds at multiple heights revealed unorganized behavior in the turbulent stable boundary layer (SBL) below the jet nose. Above the nose, some nights showed veering qualitatively similar to inertial oscillation (IO) behavior, but at amplitudes much smaller than expected for an IO, whereas other nights showed little veering. Vertical hodographs had a linear shape in the SBL, indicating little directional shear there, and veering above, resulting in a hook-shaped hodograph with height. Significance Statement Doppler-lidar measurements at the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) were used to quantify the variability of winds and low-level jet (LLJ) properties between five sites of different land use and wind regimes across this area. Knowledge of wind and LLJ structure and dynamics is important for many applications, and strong southerly LLJ winds at night are an important resource for wind energy. The analysis of multiyear (2016–21) summertime LLJ parameters provided insight into the LLJ climatology in this part of the Great Plains.

Meteorology & Atmospheric Sciences↗

DOE OSTI2021

New Insights into Secondary Organic Aerosol Formation at the Air–Liquid Interface

Air-liquid interfacial processing of volatile organic compound oxidation has been suggested as an important source of secondary organic aerosols. However, owing to the lack of techniques for in situ air-liquid interface analysis, the detailed interfacial mechanism remains speculative. To obviate this, the analysis of air-liquid interfacial reactions and the dynamics of glyoxal oxidation as a model volatile organic compound using in situ liquid synchrotron-based vacuum ultraviolet single photon ionization mass spectrometry enabled by the system for analysis at the liquid vacuum interface microreactor is reported. This approach allows for determination of reaction intermediates and oxidation products including polymers and oligomers at the air-liquid interface by mass spectral analysis and appearance energy measurements. Furthermore, an expanded reaction mechanism of photooxidation free radical induced reactions as a source of aqueous secondary organic aerosol formation is proposed based on these new results, suggesting that single photon ionization could be applied to provide unique insights into interfacial chemistry changing the earth atmospheric composition.

aqueous secondary organic aerosol, glyoxal, photoo↗

DOE OSTI2020

Novel PBX formulations containing thermally-expandable microspheres for on-demand control of explosive behavior

In this work, we present the formulation and analysis of inert Plastic-Bonded eXplosive (PBX)-surrogates loaded with thermally expandable microspheres (TEMs). TEMs consist of a thermoplastic acrylonitrile shell (10-50 µm diameter) encapsulating an inert low boiling hydrocarbon. Upon heating, the TEMs expand as the shell softens while the hydrocarbon gasifies, increasing the internal pressure and expanding the particle by as much as 120 vol%. We hypothesize that TEM expansion within a PBX will introduce tunable changes in local density and porosity, and ultimately the shock sensitivity. This paper focuses on microstructural analysis of surrogate PBX-TEM formulations, both before and after thermally- induced TEM expansion. The formulations were analyzed by scanning electron microscopy (SEM), ultra-small angle neutron scattering (USANS), and X-ray Computed Tomography (x-ray CT) under various thermal conditions. Evidence suggests that TEM expansion within a PBX is a viable method to impart microstructural changes that are predicted to have a measurable, on-demand effect on the initiation sensitivity. Future work includes development of PBX-TEM formulations with HMX and shock initiation experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2004

Turbulent Jet Flames Into a Vitiated Coflow

Examined is the vitiated coflow flame, an experimental condition that decouples the combustion processes of flows found in practical combustors from the associated recirculating fluid mechanics. The configuration consists of a 4.57 mm diameter fuel jet into a coaxial flow of hot combustion products from a lean premixed flame. The 210 mm diameter coflow isolates the jet flame from the cool ambient, providing a hot environment similar to the operating conditions of advanced combustors; this important high temperature element is lacking in the traditional laboratory experiments of jet flames into cool (room) air. A family of flows of increasing complexity is presented: 1) nonreacting flow, 2) all hydrogen flame (fuel jet and premixed coflow), and 3) set of methane flames. This sequence of experiments provides a convenient ordering of validation data for combustion models. Laser Raman-Rayleigh-LIF diagnostics at the Turbulent Diffusion Flame laboratory of Sandia National Laboratories produced instantaneous multiscalar point measurements. These results attest to the attractive features of the vitiated coflow burner and the well-defined boundary conditions provided by the coflow. The coflow is uniform and steady, isolating the jet flame from the laboratory air for a downstream distance ranging from z/d = 50-70. The statistical results show that differential diffusion effects in this highly turbulent flow are negligible. Complementing the comprehensive set of multiscalar measurements is a parametric study of lifted methane flames that was conducted to analyze flame sensitivity to jet and coflow velocity, as well as coflow temperature. The linear relationship found between the lift-off height and the jet velocity is consistent with previous experiments. New linear sensitivities were found correlating the lift-off height to coflow velocity and temperature. A blow-off study revealed that the methane flame blows off at a common coflow temperature (1260 K), regardless of coflow or jet velocity. An explanation for this phenomenon is that entrainment of ambient air at the high lift-off heights prevents autoignition. Analysis of the results suggests that flame stabilization occurs through a combination of flame propagation, autoignition, and localized extinction processes. Proposed is an expanded view of distributed reaction combustion based on analysis of the distributions of probe volume conditions at the stabilization region of the lifted hydrogen and methane flames. Turbulent eddies the size of the flame thickness mix fuel and hot coflow across the flame front, thereby enhancing the reaction zone with autoignition of reactants at elevated temperatures; this is the reverse effect of turbulent flames in ambient air, where intense turbulence in cool mixtures result in localized extinction. Each of the three processes (i.e., flame propagation, autoignition and localized extinction) contributes to flame stabilization in varying degrees, depending on flow conditions.

Holdeman, James D.↗