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DOE OSTI2022

PDB‐101: Molecular Explorations through Biology and Medicine

PDB‐101 is an online portal for teachers, students, and the general public to promote exploration of the structural biology of proteins and nucleic acids ( pdb101.rcsb.org ). Learning about the diverse shapes and functions of these biological macromolecules helps to understand all aspects of biomedicine and agriculture, from protein synthesis to health and disease to biological energy. Why PDB‐101? Researchers around the world are studying these molecules at the atomic level. These 3D structures are freely available at the Protein Data Bank (PDB), the central storehouse of biomolecular structures. This website builds introductory materials to help beginners get started in the basics of biomolecular structure and function (“101”, as in an entry level course) as well as resources for extended learning. Since 2011, PDB‐101 has been developed by the RCSB PDB , a global resource for the advancement of research and education in biology and medicine. Along with our Worldwide PDB collaborators, RCSB PDB curates, annotates, and makes publicly available the PDB data deposited by scientists around the globe. The RCSB PDB then provides a window to these data through a rich online resource with powerful searching, reporting, and visualization tools for researchers. This information is then streamlined for students and teachers at PDB‐101. Features include the ongoing Molecule of the Month series, educational materials such as paper models, posters, molecular animations, educational curricula and more. The section “Guide to Understanding PDB Data” is a primer for detailed PDB‐specific information: PDB Data, Visualizing Structures, Reading Coordinate Files, scientific methods for structure determination, and more. PDB‐101 also runs annual Video Challenges for high school students. Participants create short videos that tell molecular stories that connect structural biology and medicine. Previous topics have included HIV/AIDS, diabetes, and antimicrobial resistance. The 2022 challenge will focus on Molecular Mechanisms of Cancer. PDB‐101 activities are evaluated using user surveys, feedback from in‐person activities, and website analytics. In 2020, PDB‐101 hosted >850,000 users and >2.6 million page views.

Zardecki, Christine↗

DOE OSTI2026

Designing and Utilizing Material Acceleration Platforms: Need for Workforce Development

In the quest to accelerate scientific discovery, the materials science field is rapidly moving toward the implementation of robotics and artificial intelligence driven workflows. Our recent summer school “Future Labs: Robotic Synthesis Coupled with Machine Learning for Energy Materials” provided learning opportunities for students, researchers, and educators in the materials science community. We describe this experience and provide our perspective on which new directions could be pursued to enable the future workforce to acquire cross-disciplinary skills.

Educational policy↗

DOE OSTI2023

A Framework to Evaluate the Grid Impacts of EV Fleet Charging Solutions

Growing Electric vehicle (EV) adoption in residential and commercial applications is driving the need for the charging infrastructures required to fulfill the charging needs. The resulting increase in demand for electric power will add a significant load to the electric grid, which could negatively impact the grid operation. EVs are power electronic loads and draw harmonic currents which can lead to a host of power quality issues. Therefore, it is crucial to assess the grid impacts and management of EV charging loads to ensure the reliable operation of the electric grid. In this paper, we develop a framework to help determine power-quality impacts given an EV charging schedule on the system. We compare the performance of unmanaged and managed charging solutions on factors like voltage drop, flicker, harmonic distortion and the peak site load - based on the EV depot in Hazelwood school district. The results allow insights into operation and site design of EV depots.

ADVANCED PROPULSION SYSTEMS,POWER TRANSMISSION AND↗

DOE OSTI2024

Optimal Managed Fast-Charging Model for Electric Vehicle Fleets with High Utilization and Multiple Charge-Acceptance Curves

A predictive control/scheduling optimization model is proposed for managed charging of an electric vehicle (EV) fleet - under time-of-use energy and demand prices, high vehicle utilization frequency (short dwell times), multiple charge- acceptance curves (configurable charging rates), and flexible vehicle demand. This context is particularly relevant for flight schools (small electric aircraft) or other commercial facilities where an EV fleet performs multiple operating and fast-charging sessions on the same day. The proposed model performs both the operational and charging scheduling of the vehicles, which is not typically done for residential managed charging and significantly increases problem complexity. The problem is formulated as a MILP model and a case study of a small fast-charging station is presented. Results demonstrate a significant reduction in operating cost, mainly from peak shaving during high demand price periods, achieved by coordinating the operation of different vehicles, chargers and charging rates.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗

DOE OSTI2023

Neurobehavioral symptoms in children born extremely preterm: A Swedish National Study

Abstract Aim To determine the prevalence of neurobehavioral symptoms at 6.5 years in children born extremely preterm (EPT, <27 weeks' gestation). Methods Population‐based cohort study of infants born EPT in Sweden from 2004 to 2007. Of 486 survivors 375 were assessed and compared with 369 matched term‐born controls. EPT children free from neurosensory and intellectual disabilities (neurodevelopmental disabilities [NDD]‐free, n = 236) were compared separately. Standardised questionnaires were used to assess parental ratings of hyperactivity and attention, emotional, peer‐relation, conduct and social problems; and deficits in perception, language and memory. Results EPT children had more reported problems in all assessed neurobehavioral domains than controls, with more than three times greater odds for most outcomes. Except for conduct problems, increased problems were identified also in NDD–free children. The odds of having neurobehavioral problems in ≥3 co‐occurring domains were five (whole EPT group) and three (NDD‐free group) times higher than in controls. Conclusion EPT children with or without NDD have more neurobehavioral problems in multiple domains than term peers. Ongoing assessments of behaviour until school age or beyond should recognise early symptoms of attention, everyday social problems, perceptual, emotional or language difficulties.

Serenius, Fredrik↗

DOE OSTI2021

Pursuing sources of heterogeneity in modeling clustered population

Abstract Researchers often have to deal with heterogeneous population with mixed regression relationships, increasingly so in the era of data explosion. In such problems, when there are many candidate predictors, it is not only of interest to identify the predictors that are associated with the outcome, but also to distinguish the true sources of heterogeneity , that is, to identify the predictors that have different effects among the clusters and thus are the true contributors to the formation of the clusters. We clarify the concepts of the source of heterogeneity that account for potential scale differences of the clusters and propose a regularized finite mixture effects regression to achieve heterogeneity pursuit and feature selection simultaneously. We develop an efficient algorithm and show that our approach can achieve both estimation and selection consistency. Simulation studies further demonstrate the effectiveness of our method under various practical scenarios. Three applications are presented, namely, an imaging genetics study for linking genetic factors and brain neuroimaging traits in Alzheimer's disease, a public health study for exploring the association between suicide risk among adolescents and their school district characteristics, and a sport analytics study for understanding how the salary levels of baseball players are associated with their performance and contractual status.

Li, Yan↗

DOE OSTI2025

Neighborhood sociome factors and pediatric asthma exacerbations: Protective role of tree crown density and importance of pharmacy access in Chicago's south side

Abstract Background Pediatric asthma exacerbations remain a critical public health concern, particularly in historically underserved urban settings. Objective This study investigates sociome factors—the social context of disease—associated with asthma exacerbations among children living in Chicago's South Side, leveraging clinical and publicly available generalizable census tract‐level datasets from agencies including ChiVes, the City of Chicago Data Portal, EPA, Census Bureau, HUD, NOAA, and more. The aim is to uncover novel hypotheses for potential new interventions. Methods A generalized linear model assessed associations with the outcome of asthma exacerbations while accounting for clustering at the patient level. Predictors included all variables from the Sociome Data Commons, including social, environmental, behavioral, economic, housing, and school variables. Results Predictors of decreased risk included patient age (+4.8 years, −22%), tree crown density (+6% coverage, −17%), parks per acre (+0.41, −8%), and labor market engagement (+0.8 points, −9%). Conversely, predictors of increased risk included increased distance to the nearest pharmacy (+0.28 miles, +12%), limited English skills (+2.3%, +10%), higher inequality (+0.08 points, +8%), and visits in the Spring (+11%) and Fall (+20%). Conclusion The results suggest that tree crown density, a novel finding in the context of asthma exacerbations, may play a protective role. Limited access to health care facilities such as pharmacies continues to complicate care. Clinical Implications These findings provide hypotheses for future interventions for long‐standing asthma disparities.

Allergy↗

DOE OSTI2024

Two-Fluid and Discrete Element Modeling of a Parallel Plate Fluidized Bed Heat Exchanger for Concentrating Solar Power

A novel high-temperature particle solar receiver is developed using a light trapping planar cavity configuration. As particles fall through the cavity, the concentrated solar radiation warms the boundaries of the receiver and in turn heats the particles. Particles flow through the system, forming a fluidized bed at the lower section, leaving the system from the bottom at a constant flowrate. Air is introduced to the system as the fluidizing medium to improve particle heat transfer and mixing. A laboratory scale cavity receiver is built by collaborators at the Colorado School of Mines and their data are used for model validation. In this experimental setup, near IR quartz lamp is used to provide flux to the vertical wall of the heat exchanger. The system is modeled using the discrete element method and a continuum two-fluid method. The computational model matches the experimental system size and the particle size distribution is assumed monodisperse. A new continuum conduction model that accounts for the effects of solid concentration is implemented, and the heat flux boundary condition matches the experimental setup. Radiative heat transfer is estimated using a widely used correlation during the post-processing step to determine an overall heat transfer coefficient. The model is validated against testing data and achieves less than 30% discrepancy and a heat transfer coefficient greater than 1000 W/m2 K.

concentrating solar power↗

DOE OSTI2021

Plasma generation by household microwave oven for surface modification and other emerging applications

A simple and inexpensive method to generate plasma using a kitchen microwave oven is described in this paper. The microwave-generated plasma is characterized by spectroscopic analysis and compared with the absorption spectra of a gas discharge tube. A Paschen-like curve is observed as the microwave plasma initiation time is plotted as a function of the pressure of the plasma chamber. We have also demonstrated that this microwave-generated air plasma can be used in a multitude of applications such as: (a) surface modification of a substrate to change its wettability; (b) surface modification to change electrical/optical properties of a substrate; and (c) enhancement of adhesive forces for improved bonding of polymeric microfluidic molds, such as bonding polydimethylsiloxane (PDMS) chips to glass covers. These simple techniques of plasma generation and subsequent surface treatment and modification applications may bring new opportunities leading to new innovations not only in advanced labs, but also in undergraduate and even high school research labs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

IPPOG: a global network for particle physics outreach and education

We present the International Particle Physics Outreach Group (IPPOG), a global network dedicated to connecting students, educators, and the general public with the world of particle physics. In this paper, we outline the need to bridge the existing gap between the particle physics community and the wider audience, and we present the solutions that IPPOG has implemented to overcome it through three pillar Activities: the International Masterclasses and the Global Cosmics hands-on activities network, which have engaged together over 200,000 high-school students to date, and the curation of an Outreach Resource Database and web portal.

Abreu, Pedro [University of Lisboa (Portugal); IPP↗

DOE OSTI2023

ToyProblem-EthyleneOx

This is a toy problem intended as an example on which to test V/UQ tools for multi-physics problems (coupled sub-models). It has grown from the solution to a graduate-school homework problem that has been posted on open-source (https://github.com/PhilipSmith-Canada/EthyleneOxideHomeWork).

Smith, Sean↗

DOE OSTI2025

DEMographic MicrOSimulation (DEMOS) v2.0

DEMOS is an agent-based simulation framework used to evolve population demographic characteristics or lifecycle events such as education, marital status etc. DEMOS modules are designed to capture the interdependencies of short-term and long-term lifecycle events often influential in downstream transportation and land use modeling. An important facet of DEMOS is that it is dynamic, meaning it captures the impact of an agent's demographic characteristics in year 't' on their demographic status in year 't+1'. This has important consequences on medium- and long-term downstream modeling in different domains, such as transportation where decisions such as household vehicle transactions (i.e., buying, selling, or replacing a vehicle) depend current or past household vehicle holdings as well as household transitions. Other downstream modeling that can be enabled by DEMOS include building technology adoption or retrofit decisions, and more. DEMOS modules include: individual age progression year by year, individual mortality events, household restructuring events including marriage match-making; household birth events; individual education participation; individual labor force participation; child leaving household; household in-migration and out-migration for the region; household residence location choice and household mandatory destination choice (work and school). This version of DEMOS is tailored to be integrated with the land use simulation software UrbanSim.

Caicedo, Juan [UrbanSim, Inc.]↗

DOE OSTI2026

swss-aurora

Python code for analyzing aurora data in the LANL Space Weather Summer School (O4985)

Holmes, Rebecca↗

DOE OSTI2024

Advancing Marine Arctic Science through Facilitating International Collaborations

The Consortium for the Advancement of Marine Arctic Science (CAMAS) held its inaugural Workshop and Early Career School in Santa Fe, New Mexico, from 13 to 16 February 2024. The event brought together 80 Arctic marine scientists from around the world to discuss current research and to develop ideas for collaborative research projects that can be executed in the next few years to advance our understanding of the marine Arctic system.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

The Impact of Demographic Lifecycle States on Time to Vehicle Purchase: Insights from the Panel Study of Income Dynamics

This study examines the impact of demographic lifecycle stages on the timing of vehicle purchases, using data from the Panel Study of Income Dynamics from 1999 to 2021. Survival analysis was employed to model the duration until households purchase vehicles, incorporating key lifecycle variables such as age, employment status, marital status, childbirth, home ownership, and the presence of school-going children. The life table results indicate that early adulthood (ages 20–35) is the prime period for vehicle acquisition, with significant peaks around ages 25 to 30. Additionally, the instantaneous hazard of purchasing a vehicle is highest in the late 40s and early 50s. According to the Cox proportional hazards model, employment, marital status, and home ownership significantly increase the likelihood of purchasing a vehicle, while living in multi-unit dwellings decreases it. Interaction effects reveal that married individuals with employed spouses are substantially more likely to purchase vehicles. In conclusion, this study serves as a steppingstone toward integrating demographic lifecycle analysis into car ownership modeling that better reflects real-world scenarios and increases the accuracy of policy and strategic planning.

Car ownership↗

DOE OSTI2022

Drive-Leg Kinematics During the Windup and Pushoff Is Associated With Pitching Kinetics at Later Phases of the Pitch

Background: Inconsistent findings exist between drive-leg ground-reaction forces (GRFs) and pitching mechanics. Previous literature has largely reported drive-leg mechanics and GRFs at the start of the pushoff phase for their role in initiating force development. Little research has assessed drive-leg kinematics that includes a pitcher’s windup motion to determine its effects on subsequent phases in the pitching motion. Purpose/Hypothesis: The primary aim was to analyze the relationship between drive-leg knee valgus angle during the windup and subsequent pitching mechanics. We hypothesized that the drive-leg knee valgus angle during the early portion of the pitching motion would alter later phases’ pitching mechanics. A secondary aim was to assess GRFs to determine if the drive-leg knee valgus angle was associated with changes in force. We hypothesized that an increased drive-leg knee valgus angle would increase GRFs during the pitching motion. Study Design: Descriptive laboratory study. Methods: A total of 17 high school baseball pitchers (mean age, 16.1 ± 0.9 years; mean height, 180.0 ± 4.8 cm; mean weight, 75.5 ± 7.5 kg) volunteered for the study. Kinematic data and GRFs were collected using an electromagnetic tracking system and force plates. Pitchers threw maximal-effort fastballs from a mound at regulation distance. The drive-leg knee valgus angle was analyzed during the windup and pushoff phases of the pitch to determine its effects on other biomechanical variables throughout the pitching motion. Results: There was a significant relationship between drive-leg knee valgus angle during the windup ( Fchange 1,12) = 16.13; P = .002; R 2 = 0.695) and lateral GRF in the arm-cocking phase. Additionally, there was a significant relationship between drive-leg knee valgus angle during pushoff ( Fchange(2,11) = 10.21; P = .003; R 2 = 0.716) and lateral GRF in the arm-cocking phase and pitching-elbow valgus moment in the acceleration phase. Conclusion: Drive-leg knee valgus angle during the windup and pushoff had a significant relationship with drive-leg GRF and pitching-elbow valgus moment at later stages of the pitching cycle. Clinical Relevance: Assessments of drive-leg kinematics during the windup and pushoff may be useful in identifying inefficient movement patterns that can have an effect on the direction of a pitcher’s drive-leg force contribution, which can lead to increased forces on the throwing elbow.

Orthopedics↗

DOE OSTI2021

A population data-driven workflow for COVID-19 modeling and learning

CityCOVID is a detailed agent-based model that represents the behaviors and social interactions of 2.7 million residents of Chicago as they move between and colocate in 1.2 million distinct places, including households, schools, workplaces, and hospitals, as determined by individual hourly activity schedules and dynamic behaviors such as isolating because of symptom onset. Disease progression dynamics incorporated within each agent track transitions between possible COVID-19 disease states, based on heterogeneous agent attributes, exposure through colocation, and effects of protective behaviors of individuals on viral transmissibility. Throughout the COVID-19 epidemic, CityCOVID model outputs have been provided to city, county, and state stakeholders in response to evolving decision-making priorities, while incorporating emerging information on SARS-CoV-2 epidemiology. Here we demonstrate our efforts in integrating our high-performance epidemiological simulation model with large-scale machine learning to develop a generalizable, flexible, and performant analytical platform for planning and crisis response.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Development of in-use engine speed/torque heat maps across multiple heavy-duty commercial vehicle vocations

The U.S. Department of Energy (DOE) established the SuperTruck program with the goal of achieving brake thermal efficiency (BTE) greater than or equal to 55% as demonstrated in an operational heavy-duty (HD) diesel engine at a 65-miles-per-hour (mph) cruise point. Beyond the line-haul application, HD engines operate in a wide range of speed and torque conditions that are unlikely to yield the same efficiency under real-world operation. Thereby, the in-use engine heat maps described in this paper are a valuable tool to illustrate whether the engine-efficiency “sweet spot” matches the most frequent operating conditions. In this study, NREL developed engine heat maps to quantify the important operating points for various vocations using our Fleet DNA database of commercial fleet vehicle operations data. These heat maps clearly show that high-frequency operating points vary significantly according to vehicle vocation, while only a few of them match the sweet spot. Beyond the illustration, engine in-use heat maps can also be leveraged to build up reduced-order engine-efficiency models, needed by many rapid powertrain simulations. As case studies, nine reduced-order models – including line-haul truck, transfer truck, transit bus, transit bus with compressed natural gas (CNG) engine, drayage, refuse pickup, local delivery, utility truck, and school bus with CNG engine – using a trust-region reflective algorithm to fit the on-road data extracted based on the engine in-use heat maps.

33 ADVANCED PROPULSION SYSTEMS↗