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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 289 records · Page 16

Speed vs Accuracy: Effect on Ligand Pose Accuracy of Varying Box Size and Exhaustiveness in AutoDock Vina

Abstract Structure‐based virtual high‐throughput screening involves docking chemical libraries to targets of interest. A parameter pertinent to the accuracy of the resulting pose is the root mean square deviation (RMSD) from a known crystallographic structure, i. e., the ‘docking power’. Here, using a popular algorithm, Autodock Vina, as a model program, we evaluate the effects of varying two common docking parameters: the box size (the size of docking search space) and the exhaustiveness of the global search (the number of independent runs starting from random ligand conformations) on the RMSD from the PDBbind v2017 refined dataset of experimental protein‐ligand complexes. Although it is clear that exhaustiveness is an important parameter, there is wide variation in the values used, with variation between 1 and >100. We, therefore, evaluated a combination of cubic boxes of different sizes and five exhaustiveness values (1, 8, 25, 50, 75, 100) within the range of those commonly adopted. The results show that the default exhaustiveness value of 8 performs well overall for most box sizes. In contrast, for all box sizes, but particularly for large boxes, an exhaustiveness value of 1 led to significantly higher median RMSD (mRMSD) values. The docking power was slightly improved with an exhaustiveness of 25, but the mRMSD changes little with values higher than 25. Therefore, although low exhaustiveness is computationally faster, the results are more likely to be far from reality, and, conversely, values >25 led to little improvement at the expense of computational resources. Overall, we recommend users to use at least the default exhaustiveness value of 8 for virtual screening calculations.

Agarwal, Rupesh↗

Recursion relation for general 3d blocks

We derive closed-form expressions for all ingredients of the Zamolodchikov-like recursion relation for general spinning conformal blocks in 3-dimensional conformal field theory. This result opens a path to efficient automatic generation of conformal block tables, which has immediate applications in numerical conformal bootstrap program. Our derivation is based on an understanding of null states and conformally-invariant differential operators in momentum space, combined with a careful choice of the relevant tensor structures bases. This derivation generalizes straightforwardly to higher spacetime dimensions d, provided the relevant Clebsch-Gordan coefficients of Spin (d) are known.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Quantitative investigation of sooting dynamics in droplet combustion using an automated image analysis algorithm

This paper reports an image analysis approach using a newly-developed open-source program to extract quantitative measurements of soot volume fraction (SVF) from digital video images of burning n-heptane droplets. The automated program developed in this work can analyze images of fixed and untethered droplets to quantify sooting dynamics. The images analyzed in the program were taken from experiments carried out in the Multi-user Droplet Combustion Apparatus (MDCA) onboard the International Space Station (ISS). In these experiments, video imaging of burning droplets was obtained using backlighting by a laser diode with a wavelength of 653 nm. Here, the light was collimated before it passed through the droplet and soot-containing region, after which the light was then attenuated and projected onto the camera’s sensors. This technique facilitates the measurements of SVF based on the principles of the full field light extinction method (FFLEM). The measurements provide quantitative data that reveal the sooting dynamics of liquid fuels during droplet combustion processes. The analyses of a soot-attenuating image (ISS n-heptane, untethered droplet) at an instant during the burning show that the SVF distribution has a peak at the soot shell location. It then decreases due to soot oxidation when the location is further away from the burning droplet. Regarding temporal effects on the maximum SVF (SVF max ), results show that SVF max first increases after the burning is initiated until a peak value is reached, after which SVF max decreases. The SVF max values identified in this study for n-heptane are quantitatively consistent with previously reported values for fiber-supported droplets and are reached relatively early in the burning history. n-Heptane images are also analyzed to show the effects of initial droplet sizes on the maximum soot volume fraction. Results show that SVF max decreases with increasing initial droplet size, which is consistent with visual observations of less soot formed and dimmer flame brightness as Do increases.

42 ENGINEERING↗

Cause identification of electromagnetic transient events using spatiotemporal feature learning

This paper presents a spatiotemporal feature learning method for cause identification of electromagnetic transient events in power grids. The proposed method is formulated based on the availability of time-synchronized high-frequency measurements and using the convolutional neural network as the spatiotemporal feature representation along with softmax function for the classification. Despite the existing threshold-based, or energy-based events analysis methods, such as support vector machine autoencoder, and tapered multi-layer perceptron neural network, the proposed feature learning is carried out with respect to both time and space. The effectiveness of the proposed feature learning and the subsequent cause identification is validated through the Electromagnetic Transients Program (EMTP) simulation of different events such as line energization, capacitor bank energization, lightning, fault, and high-impedance fault in the IEEE 30-bus, and the real-time digital simulation of the Western System Coordinating Council (WSCC) 9-bus system.

42 ENGINEERING↗

Launch Accident Sequence Evaluation Program

SAND2024-09978O The Launch Accident Sequence Evaluation Program is used to calculate the source term for the consequence analysis involving a launch vehicle accident with a space nuclear system. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Kalinich, Donald↗

Single-Bunch Instabilities at the Fermilab Recycler Ring

Understanding and characterizing collective instabilities is critical for high-intensity operation at the Fermilab Recycler Ring. This work presents an application of the the Nested Head-Tail (NHT) formalism for modeling single-bunch transverse instabilities, incorporating analytical solutions to the resistive wall impedances in the absence of space charge. Predicted growth rates and mode structures are benchmarked against PyHEADTAIL simulations and ongoing experimental measurements. The experimental program includes studies of bare-machine instabilities at different machine parameters. These results support the understanding of naturally-occurring instabilities in the Recycler and contribute to the development of predictive tools for beam stability in future high-intensity configurations.

Gonzalez-Ortiz, C. [Fermilab]↗

Single-Bunch Instabilities at the Fermilab Recycler Ring

Understanding and characterizing collective instabilities is critical for high-intensity operation at the Fermilab Recycler Ring. This work presents an application of the the Nested Head-Tail (NHT) formalism for modeling single-bunch transverse instabilities, incorporating analytical solutions to the resistive wall impedances in the absence of space charge. Predicted growth rates and mode structures are benchmarked against PyHEADTAIL simulations and ongoing experimental measurements. The experimental program includes studies of bare-machine instabilities at different machine parameters. These results support the understanding of naturally-occurring instabilities in the Recycler and contribute to the development of predictive tools for beam stability in future high-intensity configurations.

Gonzalez-Ortiz, Cristhian [Fermilab]↗

Bim-to-fea Conversion Program

The purpose of this program is to enable interoperability between BIM-based architectural design software (i.e., Revit, ArchiCAD, AVEVA E3D) to structural analysis software (i.e., SAP2000). The program takes in BIM building model data via the IFC file format, automatically transforms the architectural coordination entities (structural beams, columns, slabs, walls) to structural analysis entities (i.e., finite element space frames and shells), automatically adjusts the connectivity of the structural analysis entities, and finally exports the structural analysis entities as a structural analysis model contained within a new IFC file. For example, a 3D building in Revit can be exported to an IFC file, run through this BIM-to-FEA program, then the exported IFC can be inputted into SAP2000.

Crowder, Nicholas [Idaho National Laboratory (INL)↗

Symplectic machine learning model for fast simulation of space-charge effects

Symplectic simulation of space-charge effects is crucial for the design and operation of high-intensity particle accelerators. Traditional methods for simulating these effects are often computationally expensive, resulting in significant overhead. In this work, we introduce a generative model based on a U-Net architecture within a generative adversarial network framework to efficiently simulate space-charge effects. The model is trained to predict the transverse multiparticle space-charge Hamiltonian, which can be physically computed using a gridless spectral method. The one-step symplectic transverse transfer map for the particles is then obtained by differentiating the predicted Hamiltonian. Benchmarking results demonstrate that this generative model achieves an order of magnitude higher computational efficiency compared to the spectral method, providing a highly efficient alternative for simulating space-charge effects with a large number of particles. By maintaining symplecticity, the model effectively preserves the phase-space structure and mitigates nonphysical errors in long-term simulations. This model has been integrated into jutrack, a novel autodifferentiable accelerator modeling code developed in the julia programming language.

Beam code development & simulation techniques↗

Activation Domain Hunter (ADhunter) v2.0

ADhunter is a software program that enables accurate identification and quantification of transcriptional activation domains. Unlike previous software, ADhunter uses protein representations from a pre-trained protein language model, model ensembling, and a training dataset from a diverse sampling of protein sequence space for state-of-the-art performance. These advantages enable improved perception of transcriptional activation domains across sequence space that can be used for mapping natural genetic circuits and engineering synthetic genetic circuits. In particular, ADhunter enables fine-tuned control of gene expression through synthetic transcription factors that can be used for complex control of cellular programs.

Waldburger, Lucas [Lawrence Berkeley National Labo↗

Real‐Time Observation of Slowed Charge Density Wave Dynamics in Thinned 1T‐TaS 2

Abstract Transient electrical pulsing is used to investigate the slowed charge density wave (CDW) kinetics of 1T‐TaS 2 . These measurements distinguish a fast response of the material, consistent with the onset of self‐heating, from much slower transients that occur on timescales orders of magnitude longer than this. The latter variations appear consistent with slow configurational changes in the CDW, which, due to the thin nature of the 1T‐TaS 2 , can be distinguished from the much faster dynamics of Joule heating. Experiments in which the cooling of the material is interrupted, demonstrate the possibility of “programming” it in different, strongly nonequilibrium, CDW phases. Collectively, the results point to the existence of a complex free‐energy space for the thinned material, whose multi‐valley structure and hidden metastable states govern the resulting thermal and field‐driven dynamics. Crucially, this work demonstrates that while the CDW dynamics in this material may have a thermal character, the timescales associated with these motions can be very different from those on which self‐heating occurs. This discovery will be important for efforts to implement active devices that utilize the CDW states of thinned 1T‐TaS 2 .

Yin, Shenchu↗

Improving the probability tables of the cross section of near closed-shell nuclei [Slides]

The level density distribution of near closed-shell nuclei is much lower than the typical nucleus, therefore, the cross sections show significant fluctuations, and these fluctuations are not predictable. The current methodology used to describe such behavior and construct the probability table of the cross section is based on the extrapolation of the average resonance widths and average resonance spacings from the resonance region and use these parameters to construct the probability table. Although this is a standard and widely used technique, it does not take into account the existing experimental data, such for total and the elastic cross section. Our goal is to extend the current theory and provide a more general approach to compute the probability distribution function of the cross section combining the existing probability tables and the available experimental data. Results will be presented for 90 Zr.

07 ISOTOPE AND RADIATION SOURCES↗

BRR Cask Use for Pu-238 Isotope Production

US Department of Energy (DOE), in partnership with the National Aeronautics and Space Administration (NASA), needs to produce Pu-238 for space exploration Major activities are focused at Idaho National Laboratory (INL) and Oak Ridge National Laboratory (ORNL) Key part of program is movement of targets between INL and ORNL BEA Research Reactor (BRR) package licensed for transport of unirradiated and irradiated targets

42 ENGINEERING↗

Deep Spectroscopy with DESI for Photometric Redshift Training and Calibration

Deep spectroscopic samples can improve photometric redshift (photo-z) estimates and reduce uncertainties on redshift distributions. Such improvements can increase the cosmological constraining power of large imaging-based experiments such as the Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) and mitigate what may be a limiting systematic effect. We present results from the “DESI-Deep pilot” program, which was designed to assess the capability of the Dark Energy Spectroscopic Instrument (DESI) on the 4m Mayall telescope to measure redshifts of galaxies as faint as expected lensing samples for early LSST data (m i ≤ 24.5). We find that DESI is remarkably efficient at this task, with redshift success rates comparable to the results of observations from 10 m class telescopes with only ∼2 × longer integration time (rather than ∼8 × longer as would be expected from aperture-area scaling), while simultaneously achieving ∼30 times larger multiplexing. We also find that the signal-to-noise ratio of the spectra scales as expected for background-limited observations even for the longest exposure times (∼7 hr) and faintest targets in the program. These results demonstrate that DESI could provide the definitive redshift sample for the early years of LSST with a modest investment of observing time. Based upon the results of this program, we provide updated predictions for the time required to collect benchmark samples for photo-z training and calibration using a variety of spectroscopic facilities. Finally, we describe a potential “DESI-Deep” survey designed to train and calibrate photo-z’s for imaging experiments, and provide forecasts of its impact on cosmological inference.

Dey, Biprateep [University of Toronto; University ↗

Physics and technology considerations for the deuterium–tritium fuel cycle and conditions for tritium fuel self sufficiency

The tritium aspects of the DT fuel cycle embody some of the most challenging feasibility and attractiveness issues in the development of fusion systems. The review and analyses in this paper provide important information to understand and quantify these challenges and to define the phase space of plasma physics and fusion technology parameters and features that must guide a serious R&D in the world fusion program. We focus in particular on components, issues and R&D necessary to satisfy three 'principal requirements': (1) achieving tritium self-sufficiency within the fusion system, (2) providing a tritium inventory for the initial start-up of a fusion facility, and (3) managing the safety and biological hazards of tritium. A primary conclusion is that the physics and technology state-of-the-art will not enable DEMO and future power plants to satisfy these principal requirements. We quantify goals and define specific areas and ideas for physics and technology R&D to meet these requirements. A powerful fuel cycle dynamics model was developed to calculate time-dependent tritium inventories and flow rates in all parts and components of the fuel cycle for different ranges of parameters and physics and technology conditions. Dynamics modeling analyses show that the key parameters affecting tritium inventories, tritium start-up inventory, and tritium self-sufficiency are the tritium burn fraction in the plasma (f b ), fueling efficiency (η f ), processing time of plasma exhaust in the inner fuel cycle (t p ), reactor availability factor (AF), reserve time (tr) which determines the reserve tritium inventory needed in the storage system in order to keep the plant operational for time t r in case of any malfunction of any part of the tritium processing system, and the doubling time (t d ). Results show that η f f b > 2% and processing time of 1–4 h are required to achieve tritium self-sufficiency with reasonable confidence. For η f f b = 2% and processing time of 4 h, the tritium start-up inventory required for a 3 GW fusion reactor is ~11 kg, while it is <5 kg if η f f b = 5% and the processing time is 1 h. To achieve these stringent requirements, a serious R&D program in physics and technology is necessary. The EU-DEMO direct internal recycling concept that carries fuel directly from the plasma exhaust gas to the fueling systems without going through the isotope separation system reduces the overall processing time and tritium inventories and has positive effects on the required tritium breeding ratio (TBR R ). A significant finding is the strong dependence of tritium self-sufficiency on the reactor availability factor. Simulations show that tritium self-sufficiency is: impossible if AF < 10% for any η f f b , possible if AF > 30% and 1% ≤ η f f b ≤ 2%, and achievable with reasonable confidence if AF > 50% and η f f b > 2%. These results are of particular concern in light of the low availability factor predicted for the near-term plasma-based experimental facilities (e.g. FNSF, VNS, CTF), and can have repercussions on tritium economy in DEMO reactors as well, unless significant advancements in RAMI are made. There is a linear dependency between the tritium start-up inventory and the fusion power. The required tritium start-up inventory for a fusion facility of 100 MW fusion power is as small as 1 kg. Since fusion power plants will have large powers for better economics, it is important to maintain a 'reserve' tritium inventory in the tritium storage system to continue to fuel the plasma and avoid plant shutdown in case of malfunctions of some parts of the tritium processing lines. But our results show that a reserve time as short as 24 h leads to unacceptable reserve and start-up inventory requirements. Therefore, high reliability and fast maintainability of all components in the fuel cycle are necessary in order to avoid the need for storing reserve tritium inventory sufficient for continued fusion facility operation for more than a few hours. The physics aspects of plasma fueling, tritium burn fraction, and particle and power exhaust are highly interrelated and complex, and predictions for DEMO and power reactors are highly uncertain because of lack of experiments with burning plasma. Fueling by pellet injection on the high field side of tokamak has evolved to be the preferred method to fuel a burning plasma. Extrapolation from the DIII-D penetration scaling shows fueling efficiency expected in DEMO to be <25%, but such extrapolations are highly uncertain. The fueling efficiency of gas in a reactor relevant regime is expected to be extremely poor and not very useful for getting tritium into the core plasma efficiently. Gas fueling will nonetheless be useful for feedback control of the divertor operating parameters. Extensive modeling has been carried out to predict burn fraction, fueling requirements, and fueling efficiency for ITER, DEMO, and beyond. The fueling rate required to operate Q = 10 ITER plasmas in order to provide the required core fueling, helium exhaust and radiative divertor plasma conditions for acceptable divertor power loads was calculated. If this fueling is performed with a 50–50 DT mix, the tritium burn fraction in ITER would be ~0.36%, which is too low to satisfy the self-sufficiency conditions derived from the dynamics modeling for fusion reactors. Extrapolation to DEMO using this approach would also yield similarly low burn fraction. Extensive analysis presented shows that specific features of edge neutral dynamics in ITER and fusion reactors, which are different from present experiments, open possibilities for optimization of tritium fueling and thus to improve the burn fraction. Using only tritium in pellet fueling of the plasma core, and only deuterium for edge density, divertor power load and ELM control results in significant increase of the burn fraction to 1.8–3.6%. These estimates are performed with physics models whose results cannot be fully validated for ITER and DEMO plasma conditions since these cannot be achieved in present tokamak experiments. Thus, several uncertainties remain regarding particle transport and scenario requirements in ITER and DEMO. The safety standard requirements for protection of the public and release guidelines for tritium have been reviewed. General safety approaches including minimizing tritium inventories, reducing tritium permeation through materials, and decontaminating material for waste disposal have been suggested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

tenzing

SAND2022-3576 O tenzing provides techniques for improving the performance of key applications and libraries. The program is specified as a directed acyclic graph of operations. It uses Monte-Carlo tree search to explore the design space of possible implementations and applies machine learning to the observed empirical performance to deliver design guidance to users. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗

Orbital Debris IC Report

We started a simulation campaign in support of our ongoing plasma signatures of small orbital debris project SINTRA program funded by IARPA. This project aims to identify plasma signatures generated by the interaction of small orbital debris (>10cm) with space plasma that can be used for detection, tracking and eventually, develop technologies to remove these small but lethal objects. The small orbital debris problem is increasing exponentially threaten the current and future use of space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗