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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Atomic protein structure refinement using all-atom graph representations and SE(3)-equivariant graph transformer

Abstract Motivation The state-of-art protein structure prediction methods such as AlphaFold are being widely used to predict structures of uncharacterized proteins in biomedical research. There is a significant need to further improve the quality and nativeness of the predicted structures to enhance their usability. In this work, we develop ATOMRefine, a deep learning-based, end-to-end, all-atom protein structural model refinement method. It uses a SE(3)-equivariant graph transformer network to directly refine protein atomic coordinates in a predicted tertiary structure represented as a molecular graph. Results The method is first trained and tested on the structural models in AlphaFoldDB whose experimental structures are known, and then blindly tested on 69 CASP14 regular targets and 7 CASP14 refinement targets. ATOMRefine improves the quality of both backbone atoms and all-atom conformation of the initial structural models generated by AlphaFold. It also performs better than two state-of-the-art refinement methods in multiple evaluation metrics including an all-atom model quality score—the MolProbity score based on the analysis of all-atom contacts, bond length, atom clashes, torsion angles, and side-chain rotamers. As ATOMRefine can refine a protein structure quickly, it provides a viable, fast solution for improving protein geometry and fixing structural errors of predicted structures through direct coordinate refinement. Availability and implementation The source code of ATOMRefine is available in the GitHub repository (https://github.com/BioinfoMachineLearning/ATOMRefine). All the required data for training and testing are available at https://doi.org/10.5281/zenodo.6944368.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

DEEPEN 3D PFA Favorability Models and 2D Favorability Maps at Newberry Volcano

DEEPEN stands for DE-risking Exploration of geothermal Plays in magmatic ENvironments. Part of the DEEPEN project involved developing and testing a methodology for a 3D play fairway analysis (PFA) for multiple play types (conventional hydrothermal, superhot EGS, and supercritical). This was tested using new and existing geoscientific exploration datasets at Newberry Volcano. This GDR submission includes images, data, and models related to the 3D favorability and uncertainty models and the 2D favorability and uncertainty maps. The DEEPEN PFA Methodology is based on the method proposed by Poux et al. (2020), which uses the Leapfrog Geothermal software with the Edge extension to conduct PFA in 3D. This method uses all available data to build a 3D geodata model which can be broken down into smaller blocks and analyzed with advanced geostatistical methods. Each data set is imported into a 3D model in Leapfrog and divided into smaller blocks. Conditional queries can then be used to assign each block an index value which conditionally ranks each block's favorability, from 0-5 with 5 being most favorable, for each model (e.g., lithologic, seismic, magnetic, structural). The values between 0-5 assigned to each block are referred to as index values. The final step of the process is to combine all the index models to create a favorability index. This involves multiplying each index model by a given weight and then summing the resulting values. The DEEPEN PFA Methodology follows this approach, but split up by the specific geologic components of each play type. These components are defined as follows for each magmatic play type: 1. Conventional hydrothermal plays in magmatic environments: Heat, fluid, and permeability 2. Superhot EGS plays: Heat, thermal insulation, and producibility (the ability to create and sustain fractures suitable for and EGS reservoir) 3. Supercritical plays: Heat, supercritical fluid, pressure seal, and producibility (the proper permeability and pressure conditions to allow production of supercritical fluid) More information on these components and their development can be found in Kolker et al., 2022. For the purposes of subsurface imaging, it is easier to detect a permeable fluid-filled reservoir than it is to detect separate fluid and permeability components. Therefore, in this analysis, we combine fluid and permeability for conventional hydrothermal plays, and supercritical fluid and producibility for supercritical plays. More information on this process is described in the following sections. We also project the 3D favorability volumes onto 2D surfaces for simplified joint interpretation, and we incorporate an uncertainty component. Uncertainty was modeled using the best approach for the dataset in question, for the datasets where we had enough information to do so. Identifying which subsurface parameters are the least resolved can help qualify current PFA results and focus future efforts in data collection. Where possible, the resulting uncertainty models/indices were weighted using the same weights applied to the respective datasets, and summed, following the PFA methodology above, but for uncertainty. There are two different versions of the Leapfrog model and associated favorability models: - v1.0: The first release in June 2023 - v2.1: The second release, with improvements made to the earthquake catalog (included additional identified events, removed duplicate events), to the temperature model (fixed a deep BHT), and to the index models (updated the seismicity-heat source index models for supercritical and EGS, and the resistivity-insulation index models for all three play types). Also uses the jet color map rather than the magma color map for improved interpretability. - v2.1.1: Updated to include v2.0 uncertainty results (see below for uncertainty model versions) There are two different versions of the associated uncertainty models: - v1.0: The first release in June 2023 - v2.0: The se...

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Pressure stability in explicitly coupled simulations of poromechanics with application to CO 2 sequestration

We study in detail the pressure stabilizing effects of the non-iterated fixed-stress splitting in poromechanical problems which are nearly undrained and incompressible. When applied in conjunction with a spatial discretization which does not satisfy the discrete inf–sup condition, namely a mixed piecewise linear–piecewise constant spatial discretization, the explicit fixed-stress scheme can have a pressure stabilizing effect in transient problems. This effect disappears, however, upon time step refinement or the attainment of steady state. The interpretation of the scheme as an Augmented Lagrangian method similar to Uzawa iteration for incompressible flow helps explain these results. Moreover, due to the slowly evolving solution within undrained seal regions, we show that the explicit fixed-stress scheme requires very large time steps to reveal its pressure stabilizing effect in examples of geologic CO 2 sequestration. We note that large time steps can result in large errors in drained regions, such as the aquifer or reservoir regions of these examples, and can prevent convergence of nonlinear solvers in the case of multiphase flows, which can make the explicit scheme an unreliable source of pressure stabilization. We conclude by demonstrating that pressure jump stabilization is as effective in the explicit fixed-stress setting as in the fully implicit setting for undrained problems, while maintaining the stability and convergence of the fixed-stress split for drained problems.

58 GEOSCIENCES↗
DOE OSTI2022

Design optimization of integrated cooling inserts in modular Fischer-Tropsch reactors

Sustainable production of liquid fuels and feedstocks from atmospheric CO 2 through carbon recycling technologies is necessary to broaden decarbonization efforts and further reduce global emissions. Fischer–Tropsch (FT) reactors can address this challenge by providing storable, high-value liquid hydrocarbon fuels and feedstocks from syngas generated through reductive CO 2 utilization. FT technology, however, is most cost effective at large-scale, fixed-site plants and does not effectively address the smaller, globally distributed CO 2 point sources. Alternatively, smaller, modular reactors can be composed together to the specific scale of the emission source, yielding a flexible solution that enables more widespread deployment. In these modular reactors, thermal management using a finned cooling insert embedded within the catalyst matrix is critical to maintaining the performance and viability. Thus, in this work, topology optimization is used to determine the cooling insert geometry that maximizes reactor productivity while preventing auto-thermal runaway. Optimal designs are generated for varying number of constituent fins and over a range of maximum operating temperatures. Constraints including minimum feature length-scales and prescribed cooling insert material are imposed on the designs to enhance manufacturability. The impact of design features such as insert tapering and increased length scale hierarchy is automatically revealed by the systematic design framework employed. Here, this approach thus generates novel optimal geometries while automating, accelerating, and enhancing the design process compared to traditional heuristic approaches for cooling insert design in modular FT reactors.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2025

Controlled Shifts of X-ray Emission Lines Measured with Transition Edge Sensors at the Advanced Photon Source

The measurement of shifts in the energy of X-ray emission lines is important for understanding the electronic structure and physical properties of materials. In this study, we demonstrate a method using a synchrotron source to introduce controlled eV-scale shifts of a narrow line in between fixed-energy fluorescence lines. We use this to characterize the ability of a hard X-ray superconducting Transition Edge Sensor (TES) array to measure line shifts. Fixed fluorescence lines excited by higher harmonics of the monochromatic X-ray beam are used for online energy calibration, while elastic scattering from the primary harmonic acts as the variable energy emission line under study. We use this method to demonstrate the ability to track shifts in the energy of the elastic scattering line of magnitude smaller than the TES energy resolution, and find we are ultimately limited by our calibration procedure. The method can be applied over a wide X-ray energy range and provides a robust approach for the characterization of the ability of high-resolution detectors to detect X-ray emission line shifts, and the quantitative comparison of energy calibration procedures.

Guruswamy, Tejas (ORCID:0000000241656765)↗
DOE OSTI2021

NEMA-Phase Compliant Traffic Signal Controller Module in SUMO

The controller modules in SUMO use a stage-based control structure. A phase is defined as a stage of all allowed movements at a time instance. However, traffic signal controllers used in North America widely use National Electrical Manufacturers Association (NEMA) phase definition. A NEMA phase is defined by a certain flow movement at an intersection. At one time, more than one NEMA phase could happen together as long as they do not conflict with each other. We can visualize the NEMA phases and timings in Ring-and-Barrier structured NEMA diagrams. For one controller, only one phase from a ring can be activated at a time. Phases from different rings could be activated together as long as they are not from the different sides of a barrier. When a controller is operated in fixed-time control mode, we can model the NEMA phase timing as a corresponding stage-based control timing without any issues. When introducing actuation into the signal control, a Ring-and-Barrier structured traffic signal controller can be more flexible than stage-based controller by allowing different possible phase combinations. We made two efforts in modeling Ring-and-Barrier structured controllers in SUMO. One is to translate a NEMA phases timing into SUMO-readable phases and timings as an additional file for SUMO. This translation worked well for fixed-time control. To model actuated control and coordinated actuated control, we augmented the SUMO source code by adding a Ring-and-Barrier structured controller module. This module could implement traffic signal timing from controllers using NEMA phases. We also augmented TraCI to be able to set new NEMA phase timings during simulations. We examined the Ring-and-Barrier structured traffic signal controller module by both visually observing the simulation animations and the simulation records. The developed control module can model the generalized Ring-and-Barrier structured traffic signal timing that is used in North America. SEE: https://github.com/eclipse/sumo/blob/main/src/microsim/traffic_lights/NEMAController.cpp

Wang, Qichao↗
DOE OSTI2022

Combining translational and rotational seismic motions to invert local-scale seismic data for time-variable moment tensors: do rotational motions help for high-frequency seismic data produced by underground explosions?

SUMMARY We present an analysis of combining translational and rotational seismic data in an inversion for the time-variable source time functions corresponding to the components of the seismic moment tensor. We conduct a series of numerical experiments where the data are simulated by a combination of an underground explosion and a co-located double couple shear source and recorded on surface-mounted seismometers within 1–2 km of the source. The experiments are designed to mimic explosion seismology experiments, and thus the data are in the 1–10 Hz frequency range and contain very few surface waves. We use a Monte Carlo method to propagate Earth model uncertainty into the estimates of seismic source parameters. In our experiments, we find that the uncertainty of the estimated seismic source parameters increases when we add rotational seismic motions to the inversion when using a constant number of data channels. In this case, the increased degree of uncertainty in the final results is most likely due to the near-surface Earth model uncertainty that we introduce in our simulations. However, for a fixed number of seismic stations, adding rotational seismic motions to the inversion acts to decrease the uncertainty of the estimated seismic source parameters, most likely due to the increase in the number of data channels used in the inversion.

Poppeliers, Christian (ORCID:0000000159526849)↗
DOE OSTI2024

PV-BESS DC-Series Integration for Regulated DC Systems

DC-series integration introduces a novel approach to seamlessly integrate a solar photovoltaic (PV) array and a battery energy storage (BES) in series. This system, referred to as the PV-integrated battery energy storage system—dc series (PVBESS-DCS), simplifies integration and enhances power density by leveraging the inherent voltage-source characteristics of batteries and adopting the concept of partial power processing. However, addressing voltage variations of a PV array and a BES under different operational conditions remains a challenge to apply the PVBESS-DCS to a regulated dc system, where the dc-bus voltage is fixed. This article proposes a PVBESS-DCS solution tailored for regulated dc systems. Within this framework, we present a controllable series voltage source compensating for the voltage differences between the PV and BES sources and the dc bus. Thus, the system can perform PV maximum power point tracking and curtailment control while charging and discharging BES and connected to a regulated dc bus. Additionally, we present a single-stage multiport partial power processing dc–dc converter designed for the proposed PVBESS-DCS. It utilizes a triple active bridge dc–dc converter topology. Finally, this article presents operating principles, control strategies, simulation results, and experimental findings of the proposed PVBESS-DCS for regulated dc systems.

25 ENERGY STORAGE↗
DOE OSTI2025

Time-reversed Young’s experiment: Deterministic, diffractionless second-order interference effect

The classic Young’s double-slit experiment exhibits first-order interference, producing alternating bright and dark fringes shaped by the diffraction effect of the slits. In contrast, here we demonstrate that its time-reversed configuration generates an ideal, deterministic second-order ‘ghost’ interference pattern free from diffraction and first-order effects with the use of only a position-fixed detector. The pattern’s size is governed by the dimensions of the ‘effectively extended light source’ formed by point emitter(s). Beyond highlighting the nonreciprocal physics between the two configurations, this system unlocks a range of novel phenomena inaccessible in traditional double-slit experiments. These include fully programmable, digitized interference fringe formations and the ability to align the pattern plane with the source plane on the same side of the setup. Remarkably, our proposed experiment achieves these outcomes without relying on nonclassical correlations or quantum entanglement. Here, by restoring time-reversal symmetry and eliminating diffraction, our theoretical analysis reveals that this approach offers exciting potential for advancing optical imaging and sensing technologies with improved transverse and longitudinal phase-shift sensitivity and resolution limit beyond current limitations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Hazmat Incident in New Mexico: Sulfur Dioxide Alarm

Sandia National Laboratories (SNL) is a multimission laboratory located in Albuquerque, New Mexico, and is one of three National Nuclear Security Administration research and development laboratories located in the United States. Recently, SNL’s Emergency Response Team (ERT) responded to an incident involving a sulfur dioxide (SO2)-fixed monitor, setting off the alarm inside a laboratory and in the adjacent hallway. The potential sources for the alarm were various experiments involving batteries and an uninterrupted power supply (UPS) in the immediate area.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Electrochemical CO2 conversion to formic acid through the Andora Process

Electrochemical utilization or conversion of CO2 can be used to convert waste CO2 into targeted high-value and cost-effective commercial products. Conventional processes for CO2 conversion to fuel sources are challenging and expensive due to their requirement for high temperatures and pressures. Electrochemically, a catalyst can be used at a fixed applied potential to reduce CO2 to form a desired product with less competition at modest operating conditions. Formic acid (FA) has recently become a product of interest for CO2 conversion due to its potential for hydrogen storage and fuel cell applications. Electrochemically, FA is produced through a direct two-electron transfer process involving CO2 with a proton source, requiring less energy input and fewer reaction steps than traditional processes. However, there remain significant obstacles for the broader-scale implementation of CO2 on the market, including competition with unwanted CO and H, the presence of molecular oxygen, and stability of the electrocatalyst. In order to overcome some of these challenges, a new continuous flow Andora Process was developed consisting of two separate cells to decouple electrochemical reduction of the charge carrier with the FA production via an engineered catalyst. Recent experimental results show that with appropriate design changes and operating conditions to the flow system, FA production above 500 mM can be achieved along with efficiencies above 80%. TEA and LCA assessments of the Andora Process show a potential for the reduction in the GWP potential and cost saving compared to the current comparative formic acid production process.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Generation of Large-Volume High-Pressure Plasma by Spatio-Temporal Control of Space Charge

Due to the fundamental limitations of scaling, very little progress has been made towards achieving a large-volume dense non-equilibrium plasma near atmospheric pressures. Commercially available state-of-the art glow-like atmospheric plasma devices for industrial applications are either narrow tubes or wide slits with narrow openings. Often multiple sources are put together in various configurations to process larger surfaces. The traditional methods of exciting electrodes create spatially fixed electric fields. As a result, the space charge at atmospheric pressure tends to be spatially confined resulting in non-uniformity which eventually leads to instability as the discharge is scaled. Theoretical work done under this project showed that it is possible to generate a spatially rotating electric field by exciting a set of electrodes with phase staggered sinusoidal waveforms. The modeling and simulations were done using plasma fluid models. It was shown that such a field can produce a uniform plasma. At the conclusion of the project, experimental proof of concept with an eight-electrode system in various gases (Air, Helium and Argon) was demonstrated. Power measurements and spectral investigation show that the concept can be used to generate a uniform stable plasma. This plasma source has the potential of opening new applications of nonthermal plasma including combustion of carbon-free fuel. The current limitation of the proposed method in scaling to higher volume and pressure is the need for multiple high voltage amplifiers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Single DC Source Based Cascaded Multilevel Inverter

The objective of this project is to develop a high-efficiency solid-state transformer that converts a fixed DC voltage to a medium-voltage AC for utility distribution network connections without having the conventional low-frequency bulky transformers and switch gears. The initial target of 99% efficiency was achieved with the use of wide bandgap semiconductor devices using a proposal novel multilevel inverter. The medium-voltage was successfully tested at 7.2/12.47 kV phase/line voltage level for a 100-kW three-phase inverter.

14 SOLAR ENERGY↗
DOE OSTI2019

Insights into the κ/ι-carrageenan metabolism pathway of some marine Pseudoalteromonas species

Pseudoalteromonas is a globally distributed marine-associated genus that can be found in a broad range of aquatic environments, including in association with macroalgal surfaces where they may take advantage of these rich sources of polysaccharides. The metabolic systems that confer the ability to metabolize this abundant form of photosynthetically fixed carbon, however, are not yet fully understood. Through genomics, transcriptomics, microbiology, and specific structure-function studies of pathway components we address the capacity of newly isolated marine pseudoalteromonads to metabolize the red algal galactan carrageenan. The results reveal that the κ/ι-$\underline{car}$rageenan specific $\underline{p}$olysaccharide utilization $\underline{l}$ocus (CarPUL) enables isolates possessing this locus the ability to grow on this substrate. Biochemical and structural analysis of the enzymatic components of the CarPUL promoted the development of a detailed model of the κ/ι-carrageenan metabolic pathway deployed by pseudoalteromonads, thus furthering our understanding of how these microbes have adapted to a unique environmental niche.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Maximum power point tracking for a multi-layered piezoelectric heel charger with a levered mechanism toward impact-based energy harvesting

The piezoelectric footstep energy harvester does not always work at its maximum power point when the external load is fixed, as the optimal load changes when the walking excitation alters. Thus, the harvesting efficiency is downgraded largely in real-life scenarios compared to in-lab experiments and theoretical or numerical predictions due to the mismatch between the actual load and the optimal load. To address this issue, the concept of Maximum Power Point Tracking (MPPT) is investigated in this paper and the circuit design is implemented for a multi-layered levered piezoelectric footstep energy harvester (heel charger). The proposed event-driven MPPT circuit interface with a customized buck converter aims to maximize the power gained from daily walking using the heel charger to power a fixed load, such as smart insole or shoes. The MPPT circuit design is conceptually simulated and then tested with the heel charger to further validate if it works at its maximum power point when the frequency of the input excitation alters. Results show that the extracted power from the heel charger connected to a fixed resistance load with MPPT implementation is improved up to 300% compared to the one without MPPT implementation in simulation and up to 180% in the experiment when connected to a fixed load. The difference between simulation and experimental results is due to the optimization of using voltage sources as the heel charger and the control signals (pulse width modulation) from the microcontroller in the simulation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

A Cooperative Game Theory-based Approach to Under-frequency Load Shedding Control

This paper proposes a cooperative game theory-based under-frequency load shedding (UFLS) approach for frequency stability and control in power systems. UFLS is a crucial factor for frequency stability and control especially in power grids with high penetration of renewable energy sources and restructured power systems. Conventional UFLS methods, most of which are off-line, usually shed fixed amounts of predetermined loads based on a predetermined schedule which can lead to over or under curtailment of load. This paper presents a co-operative game theory-based two-stage strategy to effectively and precisely determine locations and amounts of loads to be shed for UFLS control. In the first stage, the total amount of loads to be shed, also referred to as deficit in generation or the disturbance power, is computed using the initial rate of change of frequency (ROCOF) referred to the equivalent inertial center. In the second stage, the Shapley value, one of the solution concepts of cooperative game theory, is used to determine load shedding amounts and locations. The proposed method is implemented on the reduced 9-bus 3-machine Western Electricity Coordinating Council (WECC) system and simulated on Real-time Digital Simulators (RTDS). The results show that the proposed UFLS approach can effectively return the system to normal state after disturbances.

42 ENGINEERING↗
DOE OSTI2020

Complete Genome Sequence of Acidithiobacillus ferridurans JAGS, Isolated from Acidic Mine Drainage

We report a complete genome sequence of Acidithiobacillus ferridurans JAGS, determined using PacBio single-molecule real-time (SMRT) sequencing. The circular genome of JAGS (2,933,811 bp; GC content, 58.57%) contains 3,001 protein-coding sequences, 46 tRNAs, and 6 rRNAs. Predicted genes indicate the potential to fix CO 2 and N 2 and to utilize Fe 2+ , S0, and H 2 as energy sources.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Implementation of a System of Gamma Imagers for Measuring Plutonium Holdup

The Surplus Plutonium Disposition (SPD) project is an effort to dilute and dispose of many tonsof weapons grade plutonium. This work will take place in a shielded glovebox to protect workers fromradiological dose. Accurate measurements of the holdup, or material left behind, in the gloveboxes is im-portant for Nuclear Material Control and Accountancy, worker dose minimization, criticality safety, andprocess monitoring. Shielding around the gloveboxes presents an obstacle for the traditional GeneralizedGamma Holdup (GGH) method. The uncertainties associated with that method, at around 28%, arealso detrimental since the amount of holdup must be kept below an established limit with a high level ofconfidence.Passive gamma-ray imaging provides a more complete depiction of the distribution of radioactivematerials. Recent refinement of the method has demonstrated that quantitative information can beextracted from the images with a well-characterized system. A permanently installed system of gamma-ray imagers is currently being developed to measure plutonium holdup in the SPD gloveboxes. Thispaper will report on progress with the development of this system.This application requires that the features of current commercially available instruments from H3Dand PHDS, optimized for measurement performance in a mobile application, be translated into theconstraints of the operational environment with fixed installations. The interaction between facilityconstraints and measurement capabilities will be addressed.A series of measurements with plutonium sources in a mocked-up glovebox geometry with imagersmounted above the ceiling of the glovebox have been taken. Imager performance with respect to angularresolution, minimum measurement time for quantification, and signal-to-noise ratio with a multitudeof sources will be evaluated for those measurements. A series of prototypes of user interfaces will bepresented for display of the data to its various consumers for the purposes of Nuclear Material Controland Accountancy, worker dose minimization, criticality safety, and process monitoring.

Schmitt, Kyle↗