Results for “data competition” — Page 13

DOE OSTI2020

Selectivity-Determining Steps in O 2 Reduction Catalyzed by Iron(tetramesitylporphyrin)

The oxygen reduction reaction (ORR) is the cathode reaction in fuel cells and its selectivity for water over hydrogen peroxide production is important for these technologies. Iron porphyrin catalysts have long been studied for the ORR, but the origins of their selectivity are not well understood because the selectivity-determining step(s) usually occur after the rate-determining step. We report here the effects of acid concentration, as well as other solution conditions such as acid pK a , on the H 2 O 2 /H 2 O selectivity in electrocatalytic ORR by iron(tetramesitylporphyrin) (Fe(TMP)) in DMF. The results show that selectivity reflects a kinetic competition in which the dependence on [HX] is one order greater for the production of H 2 O than H 2 O 2 . Based on such experimental results and computational studies, we propose that the selectivity is governed by competition between protonation of the hydroperoxo intermediate, Fe III (TMP)(OOH), to produce water versus dissociation of the HOO – ligand to yield H 2 O 2 . The data rule out a bifurcation based on the regioselectivity of protonation of the hydroperoxide, as suggested in the enzymatic systems. Furthermore, the analysis developed in this paper should be generally valuable to the study of selectivity in other multi-proton/multi-electron electrocatalytic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

The Extension of the Hauser-Feshbach Fission Fragment Decay Model to Multi-chance Fission and its Application to 239 Pu

The Hauser-Feshbach fission fragment decay model, HF3D, calculates the statistical decay of fission fragments through both prompt and delayed neutron and γ-ray emissions in a deterministic manner. While previously limited to the calculation of only first-chance fission, the model has recently been extended to include multi-chance fission, up to neutron incident energies of 20 MeV. The deterministic decay takes as input prescission quantities–fission probabilities, pre-fission neutron energies, and the average energy causing fission– and post-scission quantities–yields in mass, charge, total kinetic energy, spin, and parity. From those fission fragment initial conditions, the full decay is followed through both prompt and delayed particle emissions. The evaporation of the prompt neutrons and γ rays is calculated through the Hauser-Feshbach statistical theory, taking into account the competition between neutron and γ-ray emission, conserving energy, spin, and parity. The delayed emission is taken into account using time-independent calculation using decay data. This whole formulation allows for the calculation of prompt neutron and γ-ray properties, such as multiplicities and energy distributions, both independent and cumulative fission yields, and delayed neutron observables, in a consistent framework. Here, we describe the implementation of multi-chance fission into the HF 3 D model, and show an example of prompt and delayed quantities beyond first-chance fission, using the example of neutron-induced fission on 239 Pu. This expansion represents significant progress in consistently modeling the emission of prompt and delayed particles from fissile systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Divergence Reduction in Monte Carlo Neutron Transport with On-GPU Asynchronous Scheduling

While Monte Carlo Neutron Transport (MCNT) is near-embarrasingly parallel, the effectively unpredictable lifetime of neutrons can lead to divergence when MCNT is evaluated on GPUs. Divergence is the phenomenon of adjacent threads in a warp executing different control flow paths; on GPUS, it reduces performance because each work group may only execute one path at a time. The process of Thread Data Remapping (TDR) resolves these discrepancies by moving data across hardware such that data in the same warp will be processed through similar paths. A common issue among prior implementations of TDR is the synchronous nature of its remapping and processing cycles, which exhaustively sort data produced by prior processing passes and exhaustively evaluate the sorted data. In another work, we defined a method of remapping data through an asynchronous scheduler which allows for work to be stored in shared memory and deferred arbitrarily until that work is a viable option for low-divergence evaluation. This article surveys a wider set of cases, with the goal of characterizing performance trends across a more comprehensive set of parameters. These parameters include cross sections of scattering/capturing/fission, use of implicit capture, source neutron counts, simulation time spans, and tuned memory allocations. Across these cases, we have recorded minimum and average execution times, as well as a heuristically tuned near-optimal memory allocation size for both synchronous and asynchronous scheduling. Across the collected data, it is shown that the asynchronous method is faster and more memory efficient in the majority of cases, and that it requires less tuning to achieve competitive performance.

Computer Science↗

DOE OSTI2025

2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study

# 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study The 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge (CIVIC) Study provided insight into the travel patterns and associated energy consumption of participants. Study results helped researchers identify opportunities for the development of shared mobility strategies—such as collaborative ride-sharing programs—that could address the mobility needs of rural communities in Puerto Rico. The Civic Innovation Challenge is a multiagency, federal government research and action competition that funds ready-to-implement, research-based pilot projects that have the potential for scalable, sustainable, and transferable impact on community-identified priorities. ## Data Collection Agency The University of Puerto Rico at Mayagüez conducted the study. ## Survey Methodology The study was conducted in Spanish. Data collection was enabled via the open-source [NREL OpenPATH platform](https://www.nrel.gov/transportation/openpath). The resulting dataset consists of partially automated travel diaries—combining sensed and surveyed data reflecting patterns of multimodal, end-to-end, individual human mobility—as well as demographic and socioeconomic information from the 31 participants. ## Survey Records, Data, and Documentation Survey records include 31 participants. The total number of trips was 1,373 and the total non-air-miles traveled was approximately 8,260.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study

# 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study The 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge (CIVIC) Study provided insight into the travel patterns and associated energy consumption of participants. Study results helped researchers identify opportunities for the development of shared mobility strategies—such as collaborative ride-sharing programs—that could address the mobility needs of rural communities in Puerto Rico. The Civic Innovation Challenge is a multiagency, federal government research and action competition that funds ready-to-implement, research-based pilot projects that have the potential for scalable, sustainable, and transferable impact on community-identified priorities. ## Data Collection Agency The University of Puerto Rico at Mayagüez conducted the study. ## Survey Methodology The study was conducted in Spanish. Data collection was enabled via the open-source [NREL OpenPATH platform](https://www.nrel.gov/transportation/openpath). The resulting dataset consists of partially automated travel diaries—combining sensed and surveyed data reflecting patterns of multimodal, end-to-end, individual human mobility—as well as demographic and socioeconomic information from the 31 participants. ## Survey Records, Data, and Documentation Survey records include 31 participants. The total number of trips was 1,373 and the total non-air-miles traveled was approximately 8,260.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study

# 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study The 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge (CIVIC) Study provided insight into the travel patterns and associated energy consumption of participants. Study results helped researchers identify opportunities for the development of shared mobility strategies—such as collaborative ride-sharing programs—that could address the mobility needs of rural communities in Puerto Rico. The Civic Innovation Challenge is a multiagency, federal government research and action competition that funds ready-to-implement, research-based pilot projects that have the potential for scalable, sustainable, and transferable impact on community-identified priorities. ## Data Collection Agency The University of Puerto Rico at Mayagüez conducted the study. ## Survey Methodology The study was conducted in Spanish. Data collection was enabled via the open-source [NREL OpenPATH platform](https://www.nrel.gov/transportation/openpath). The resulting dataset consists of partially automated travel diaries—combining sensed and surveyed data reflecting patterns of multimodal, end-to-end, individual human mobility—as well as demographic and socioeconomic information from the 31 participants. ## Survey Records, Data, and Documentation Survey records include 31 participants. The total number of trips was 1,373 and the total non-air-miles traveled was approximately 8,260.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study

# 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study The 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge (CIVIC) Study provided insight into the travel patterns and associated energy consumption of participants. Study results helped researchers identify opportunities for the development of shared mobility strategies—such as collaborative ride-sharing programs—that could address the mobility needs of rural communities in Puerto Rico. The Civic Innovation Challenge is a multiagency, federal government research and action competition that funds ready-to-implement, research-based pilot projects that have the potential for scalable, sustainable, and transferable impact on community-identified priorities. ## Data Collection Agency The University of Puerto Rico at Mayagüez conducted the study. ## Survey Methodology The study was conducted in Spanish. Data collection was enabled via the open-source [NREL OpenPATH platform](https://www.nrel.gov/transportation/openpath). The resulting dataset consists of partially automated travel diaries—combining sensed and surveyed data reflecting patterns of multimodal, end-to-end, individual human mobility—as well as demographic and socioeconomic information from the 31 participants. ## Survey Records, Data, and Documentation Survey records include 31 participants. The total number of trips was 1,373 and the total non-air-miles traveled was approximately 8,260.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study

# 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study The 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge (CIVIC) Study provided insight into the travel patterns and associated energy consumption of participants. Study results helped researchers identify opportunities for the development of shared mobility strategies—such as collaborative ride-sharing programs—that could address the mobility needs of rural communities in Puerto Rico. The Civic Innovation Challenge is a multiagency, federal government research and action competition that funds ready-to-implement, research-based pilot projects that have the potential for scalable, sustainable, and transferable impact on community-identified priorities. ## Data Collection Agency The University of Puerto Rico at Mayagüez conducted the study. ## Survey Methodology The study was conducted in Spanish. Data collection was enabled via the open-source [NREL OpenPATH platform](https://www.nrel.gov/transportation/openpath). The resulting dataset consists of partially automated travel diaries—combining sensed and surveyed data reflecting patterns of multimodal, end-to-end, individual human mobility—as well as demographic and socioeconomic information from the 31 participants. ## Survey Records, Data, and Documentation Survey records include 31 participants. The total number of trips was 1,373 and the total non-air-miles traveled was approximately 8,260.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study

# 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study The 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge (CIVIC) Study provided insight into the travel patterns and associated energy consumption of participants. Study results helped researchers identify opportunities for the development of shared mobility strategies—such as collaborative ride-sharing programs—that could address the mobility needs of rural communities in Puerto Rico. The Civic Innovation Challenge is a multiagency, federal government research and action competition that funds ready-to-implement, research-based pilot projects that have the potential for scalable, sustainable, and transferable impact on community-identified priorities. ## Data Collection Agency The University of Puerto Rico at Mayagüez conducted the study. ## Survey Methodology The study was conducted in Spanish. Data collection was enabled via the open-source [NREL OpenPATH platform](https://www.nrel.gov/transportation/openpath). The resulting dataset consists of partially automated travel diaries—combining sensed and surveyed data reflecting patterns of multimodal, end-to-end, individual human mobility—as well as demographic and socioeconomic information from the 31 participants. ## Survey Records, Data, and Documentation Survey records include 31 participants. The total number of trips was 1,373 and the total non-air-miles traveled was approximately 8,260.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study

# 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study The 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge (CIVIC) Study provided insight into the travel patterns and associated energy consumption of participants. Study results helped researchers identify opportunities for the development of shared mobility strategies—such as collaborative ride-sharing programs—that could address the mobility needs of rural communities in Puerto Rico. The Civic Innovation Challenge is a multiagency, federal government research and action competition that funds ready-to-implement, research-based pilot projects that have the potential for scalable, sustainable, and transferable impact on community-identified priorities. ## Data Collection Agency The University of Puerto Rico at Mayagüez conducted the study. ## Survey Methodology The study was conducted in Spanish. Data collection was enabled via the open-source [NREL OpenPATH platform](https://www.nrel.gov/transportation/openpath). The resulting dataset consists of partially automated travel diaries—combining sensed and surveyed data reflecting patterns of multimodal, end-to-end, individual human mobility—as well as demographic and socioeconomic information from the 31 participants. ## Survey Records, Data, and Documentation Survey records include 31 participants. The total number of trips was 1,373 and the total non-air-miles traveled was approximately 8,260.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study

# 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study The 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge (CIVIC) Study provided insight into the travel patterns and associated energy consumption of participants. Study results helped researchers identify opportunities for the development of shared mobility strategies—such as collaborative ride-sharing programs—that could address the mobility needs of rural communities in Puerto Rico. The Civic Innovation Challenge is a multiagency, federal government research and action competition that funds ready-to-implement, research-based pilot projects that have the potential for scalable, sustainable, and transferable impact on community-identified priorities. ## Data Collection Agency The University of Puerto Rico at Mayagüez conducted the study. ## Survey Methodology The study was conducted in Spanish. Data collection was enabled via the open-source [NREL OpenPATH platform](https://www.nrel.gov/transportation/openpath). The resulting dataset consists of partially automated travel diaries—combining sensed and surveyed data reflecting patterns of multimodal, end-to-end, individual human mobility—as well as demographic and socioeconomic information from the 31 participants. ## Survey Records, Data, and Documentation Survey records include 31 participants. The total number of trips was 1,373 and the total non-air-miles traveled was approximately 8,260.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study

# 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge Study The 2024 University of Puerto Rico at Mayagüez Civic Innovation Challenge (CIVIC) Study provided insight into the travel patterns and associated energy consumption of participants. Study results helped researchers identify opportunities for the development of shared mobility strategies—such as collaborative ride-sharing programs—that could address the mobility needs of rural communities in Puerto Rico. The Civic Innovation Challenge is a multiagency, federal government research and action competition that funds ready-to-implement, research-based pilot projects that have the potential for scalable, sustainable, and transferable impact on community-identified priorities. ## Data Collection Agency The University of Puerto Rico at Mayagüez conducted the study. ## Survey Methodology The study was conducted in Spanish. Data collection was enabled via the open-source [NREL OpenPATH platform](https://www.nrel.gov/transportation/openpath). The resulting dataset consists of partially automated travel diaries—combining sensed and surveyed data reflecting patterns of multimodal, end-to-end, individual human mobility—as well as demographic and socioeconomic information from the 31 participants. ## Survey Records, Data, and Documentation Survey records include 31 participants. The total number of trips was 1,373 and the total non-air-miles traveled was approximately 8,260.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

FY2019 Technology Integration Annual Progress Report

The 2019 Technology Integration Annual Progress Report covers 30 multi-year projects funded by the Vehicle Technologies Office. The report includes information on 23 competitively awarded projects, ranging from safety training and design for maintenance facilities housing gaseous fuel vehicles, to electric vehicle community partner programs, to truck platooning with advanced driver assistance systems. It also includes seven projects conducted by several of VTO’s National Laboratory partners, Argonne National Laboratory, Oak Ridge National Laboratory and the National Renewable Energy Laboratory. These projects range from a Technical Assistance project for business, industry, government and individuals, to the EcoCar Advanced Vehicle Technology Competition, and the Fuel Economy Information Project.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

A Reduced-form Cost Model for Prefeasibility Analysis of Hydropower at Non-Powered Dams

This study presents a reduced-form model to support a better understanding of the capacity potential and drivers of costs for hydropower development at U.S. non-powered dams (NPD), which are existing dams that are not currently used for hydropower. With information on nineteen reference sites, a set of reduced-form design and cost equations were estimated to enable rapid assessments of aggregate costs and their components for a large number of NPD sites. The model was then applied to 36,000+ potential U.S. NPD sites using the limited data commonly available. Although the cost estimates span a wide range, there exists a significant amount of U.S. NPD hydropower capacity potential, which are considered cost-competitive in the current market using baseline technologies.

13 HYDRO ENERGY↗

DOE OSTI2025

Microreactor Optimization Using Simulation And Economics (mouse)

Microreactor Optimization Using Simulation and Economics (MOUSE) is a tool that integrates both nuclear microreactor design and reactor economics to provide comprehensive evaluations and optimizations. This tool enables stakeholders to explore the interplay between technical and economic variables, guiding them towards effective and competitive microreactor solutions. For the reactor core simulations, MOUSE leverages the OpenMC Monte Carlo Particle Transport Code to perform detailed core simulations for various microreactor designs. The included OpenMC models are 2D core designs of a Liquid Metal Thermal Microreactor (LMTR), a Gas-Cooled TRISO-Fueled Microreactor (GCMR), and a Heat Pipe Microreactor. Beyond core design, MOUSE includes simplified calculations for: - Calculating the masses of heat exchangers within the system. - Mechanical power of pumps. - Estimating the area occupied by various buildings within the nuclear plant. For the economic analysis, MOUSE provides detailed bottom-up cost estimates, encompassing a wide range of costs including preconstruction costs, direct costs, indirect costs, training costs, financial costs, operation & maintenance (O&M) costs, and fuel costs. These cost estimations are developed using data from the MARVEL project and additional literature sources, enabling the calculation of total capital costs and levelized cost of energy for both first-of-a-kind and nth-of-a-kind microreactors. MOUSE also enables analysis of the cost drivers and competitiveness in the electricity market. MOUSE allows users to modify a wide array of technical and economic parameters to evaluate different scenarios and their impacts. Examples of these parameters include: Fuels, coolants, or reflector materials Enrichment levels Control drum materials and geometry Fuel pin geometry and materials Moderator pin geometry and materials Reactor core and reflector dimensions Packing factor for the TRISO particles Nuclear reactor power and reactor burnup Number of sensors Shielding thickness Reactor vessel and guard vessel dimensions Operational staff requirements Number of emergency shutdowns Levelization period Interest rate Construction duration Since MOUSE is powered by the WATTS toolkit, it supports optimization studies, parametric analyses, and uncertainty calculations/propagation. The optimization techniques enable users to identify optimal design and economic configurations. The parametric analysis tools allow users to explore the sensitivity of various parameters, while uncertainty propagation helps quantify the impact of uncertainties on overall performance and cost. User Interface and Workflow: Currently, MOUSE is a command-line-based tool. Users can input various reactor design or economic parameters, modify the designs, run simulations, and visualize results through comprehensive data visualization and reporting capabilities. The typical workflow involves setting up the reactor model, defining economic parameters, running simulations, and analyzing the results to make informed decisions. By combining advanced design calculations with detailed economic modeling, MOUSE provides a robust framework for optimizing nuclear microreactor technologies, enhancing their competitiveness, and guiding stakeholders towards innovative and cost-effective solutions.

Hanna, Botros [Idaho National Laboratory (INL), Id↗

DOE OSTI2025

Protein-ligand binding affinity prediction using multi-instance learning with docking structures

Recent advances in 3D structure-based deep learning approaches demonstrate improved accuracy in predicting protein-ligand binding affinity in drug discovery. These methods complement physics-based computational modeling such as molecular docking for virtual high-throughput screening. Despite recent advances and improved predictive performance, most methods in this category primarily rely on utilizing co-crystal complex structures and experimentally measured binding affinities as both input and output data for model training. Nevertheless, co-crystal complex structures are not readily available and the inaccurate predicted structures from molecular docking can degrade the accuracy of the machine learning methods. We introduce a novel structure-based inference method utilizing multiple molecular docking poses for each complex entity. Our proposed method employs multi-instance learning with an attention network to predict binding affinity from a collection of docking poses. We validate our method using multiple datasets, including PDBbind and compounds targeting the main protease of SARS-CoV-2. The results demonstrate that our method leveraging docking poses is competitive with other state-of-the-art inference models that depend on co-crystal structures. This method offers binding affinity prediction without requiring co-crystal structures, thereby increasing its applicability to protein targets lacking such data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

In-route inductive versus stationary conductive charging for shared automated electric vehicles: A university shuttle service

In-route inductive charging technology, as applied to automated electric vehicles, can help realize a fully automated system of both vehicles and chargers. This study presents a planning optimization analysis for fixed-route automated shuttles supported by in-route inductive charging technology. A techno-economic feasibility of inductive charging was assessed in comparison with stationary charging, including Level 2 AC chargers, and DC fast chargers (DCFCs). This analysis considered both present-day and future vehicle operations and overall system costs. A real project with two circulator Navya Arma shared automated electric vehicles (SAEVs) at the University of Michigan was investigated using real-world collected energy and travel data. The outcomes show that the proper design of quasi-dynamic inductive chargers at designated stops allows SAEVs to realize unlimited driving range and be cost-competitive to DCFC technology. Considering present-day costs and vehicles, low-speed SAEVs can realize charge-sustaining operation at a minimum cost either by implementing a 50-kW inductive charger at two stops with one segment per position and a 29-kWh onboard battery, or by installing a 100-kW inductive charger at one stop with one segment per position and a 28-kWh onboard battery. Overall, considering future costs and vehicles, either a 40-kW charger at one stop with a 29-kWh battery or a 50-kW charger at the north stop with a 14-kWh battery would enable charge-sustaining operation. In addition, quasi-dynamic inductive solution can reduce the onboard battery by about 15% while providing unlimited driving range, but stationary scenarios require about 112% additional battery capacity to support a 12-h driving range.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Synchrotron x-ray fluorescence analysis reveals diagenetic alteration of fossil melanosome trace metal chemistry

A key feature of the pigment melanin is its high binding affinity for trace metal ions. In modern vertebrates trace metals associated with melanosomes, melanin-rich organelles, can show tissue-specific and taxon-specific distribution patterns. Such signals preserve in fossil melanosomes, informing on the anatomy and phylogenetic affinities of fossil vertebrates. Fossil and modern melanosomes, however, often differ in trace metal chemistry; in particular, melanosomes from fossil vertebrate eyes are depleted in Zn and enriched in Cu relative to their extant counterparts. Whether these chemical differences are biological or taphonomic in origin is unknown, limiting our ability to use melanosome trace metal chemistry to test palaeobiological hypotheses. Here, we use maturation experiments on eye melanosomes from extant vertebrates and synchrotron rapid scan-x-ray fluorescence analysis to show that thermal maturation can dramatically alter melanosome trace element chemistry. In particular, maturation of melanosomes in Cu-rich solutions results in significant depletion of Zn, probably due to low pH and competition effects with Cu. These results confirm fossil melanosome chemistry is susceptible to alteration due to variations in local chemical conditions during diagenesis. Maturation experiments can provide essential data on melanosome chemical taphonomy required for accurate interpretations of preserved chemical signatures in fossils.

59 BASIC BIOLOGICAL SCIENCES↗