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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Review of the Third Conference of the Imaging Mass Spectrometry Society (IMSS 3): Accounts of a Hybrid Virtual and In-Person Meeting and the State and Future of the Field

The third annual conference of the Imaging Mass Spectrometry Society (IMSS3) was held October 3–6, 2021 in a hybrid format that included virtual and in-person attendance (Colorado Springs, CO). In this work, we highlight many of the methods and applications presented, the state of the field, and some insights into the emerging areas in the field of imaging mass spectrometry. We also reflect upon the processes behind planning a hybrid conference and discuss the successes and challenges of the event in retrospect.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Reduced Sediment Settling in Turbulent Flows Due To Basset History and Virtual Mass Effects

The behavior of suspended particles in turbulent flows is a recalcitrant problem spanning wide-ranging fields including geomorphology, hydrology, and dispersion of particulate matter in the atmosphere. One key mechanism underlying particle suspension is the difference between particle settling velocity (w s ) in turbulence and its still water counterpart (w so ). This difference is explored here for a range of particle-to-fluid densities (1 – 10) and particle diameter to Kolmogorov micro-eddy sizes (0.1 – 10). Conventional models of particle fluxes that equate w s to w so result in eddy diffusivities and turbulent Schmidt numbers contradictory to laboratory experiments. Incorporating virtual mass and Basset history forces resolves these inconsistencies, providing clarity as to why w s /w so is sub-unity for the aforementioned conditions. The proposed formulation can be imminently used to model particle settling in turbulence, especially when sediment distribution outcomes over extended time scales far surpassing turbulence time scales are sought.

Geology↗
DOE OSTI2020

4D imaging of lithium-batteries using correlative neutron and X-ray tomography with a virtual unrolling technique

The temporally and spatially resolved tracking of lithium intercalation and electrode degradation processes are crucial for detecting and understanding performance losses during the operation of lithium-batteries. Here, high-throughput X-ray computed tomography has enabled the identification of mechanical degradation processes in a commercial Li/MnO 2 primary battery and the indirect tracking of lithium diffusion; furthermore, complementary neutron computed tomography has identified the direct lithium diffusion process and the electrode wetting by the electrolyte. Virtual electrode unrolling techniques provide a deeper view inside the electrode layers and are used to detect minor fluctuations which are difficult to observe using conventional three dimensional rendering tools. Moreover, the 'unrolling' provides a platform for correlating multi-modal image data which is expected to find wider application in battery science and engineering to study diverse effects e.g. electrode degradation or lithium diffusion blocking during battery cycling.

25 ENERGY STORAGE↗
DOE OSTI2024

Efficient excitation and control of integrated photonic circuits with virtual critical coupling

Critical coupling in integrated photonic devices enables the efficient transfer of energy from a waveguide to a resonator, a key operation for many applications. This condition is achieved when the resonator loss rate is equal to the coupling rate to the bus waveguide. Carefully matching these quantities is challenging in practice, due to variations in the resonator properties resulting from fabrication and external conditions. Here, we demonstrate that efficient energy transfer to a non-critically coupled resonator can be achieved by tailoring the excitation signal in time. We rely on excitations oscillating at complex frequencies to load an otherwise overcoupled resonator, demonstrating that a virtual critical coupling condition is achieved if the imaginary part of the complex frequency equals the mismatch between loss and coupling rate. We probe a microring resonator with tailored pulses and observe a minimum intensity transmission T = 0.11 in contrast to a continuous-wave transmission T = 0.58, corresponding to 8 times enhancement of intracavity intensity. Our technique opens opportunities for enhancing and controlling on-demand light-matter interactions for linear and nonlinear photonic platforms.

42 ENGINEERING↗
DOE OSTI2021

Accurate and confident prediction of electron beam longitudinal properties using spectral virtual diagnostics

Abstract Longitudinal phase space (LPS) provides a critical information about electron beam dynamics for various scientific applications. For example, it can give insight into the high-brightness X-ray radiation from a free electron laser. Existing diagnostics are invasive, and often times cannot operate at the required resolution. In this work we present a machine learning-based Virtual Diagnostic (VD) tool to accurately predict the LPS for every shot using spectral information collected non-destructively from the radiation of relativistic electron beam. We demonstrate the tool’s accuracy for three different case studies with experimental or simulated data. For each case, we introduce a method to increase the confidence in the VD tool. We anticipate that spectral VD would improve the setup and understanding of experimental configurations at DOE’s user facilities as well as data sorting and analysis. The spectral VD can provide confident knowledge of the longitudinal bunch properties at the next generation of high-repetition rate linear accelerators while reducing the load on data storage, readout and streaming requirements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high-throughput screening (VHTS). Despite development of numerous MR diagnostics, the extent to which a single value of such a diagnostic indicates the MR effect on a chemical property prediction is not well established. We evaluate MR diagnostics for over 10 000 transition-metal complexes (TMCs) and compare to those for organic molecules. We observe that only some MR diagnostics are transferable from one chemical space to another. By studying the influence of MR character on chemical properties (i.e., MR effect) that involve multiple potential energy surfaces (i.e., adiabatic spin splitting, ΔE H–L , and ionization potential, IP), we show that differences in MR character are more important than the cumulative degree of MR character in predicting the magnitude of an MR effect. Motivated by this observation, we build transfer learning models to predict CCSD(T)-level adiabatic ΔE H–L and IP from lower levels of theory. By combining these models with uncertainty quantification and multi-level modeling, we introduce a multi-pronged strategy that accelerates data acquisition by at least a factor of three while achieving coupled cluster accuracy (i.e., to within 1 kcal mol –1 MAE) for robust VHTS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Structure based virtual screening identifies small molecule effectors for the sialoglycan binding protein Hsa

Infective endocarditis (IE) is a cardiovascular disease often caused by bacteria of the viridans group of streptococci, which includes Streptococcus gordonii and Streptococcus sanguinis. Previous research has found that serine-rich repeat (SRR) proteins on the S. gordonii bacterial surface play a critical role in pathogenesis by facilitating bacterial attachment to sialylated glycans displayed on human platelets. Despite their important role in disease progression, there are currently no anti-adhesive drugs available on the market. Here, we performed structure-based virtual screening using an ensemble docking approach followed by consensus scoring to identify novel small molecule effectors against the sialoglycan binding domain of the SRR adhesin protein Hsa from the S. gordonii strain DL1. The screening successfully predicted nine compounds which were able to displace the native ligand (sialyl-T antigen) in an in vitro assay and bind competitively to Hsa. Furthermore, hierarchical clustering based on the MACCS fingerprints showed that eight of these small molecules do not share a common scaffold with the native ligand. This study indicates that SRR family of adhesin proteins can be inhibited by diverse small molecules and thus prevent the interaction of the protein with the sialoglycans. This opens new avenues for discovering potential drugs against IE.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Simulation Evaluation of a Large-Scale Implementation of Virtual-Phase Link-Based Model Predictive Control

Traffic congestion is a serious problem in the US, and traffic signal control is one of the effective solutions to congestion. Previous research on model predictive control (MPC)-based traffic signal control showed substantial benefits over conventional methods. This study focused on implementing MPC over a large-scale network with complex intersections and the impact of cycle length, network size, and imperfect state estimation on performances. This study implemented a virtual phase link (VPL)-based model predictive control method which used the number of vehicles in each VPL as input state variables and was suitable for National Electrical Manufacturing Association (NEMA) ring-barrier control. To test the impact of network size, the performance of distributed MPC (36 intersections in the network are divided into five subnetworks) was compared with that of MPC over the full network for a set of cycle lengths. To test the impact of imperfect state estimation, we synthetically infused estimation error and developed two scenarios, MPC-error and MPC-error narrow, which had higher and lower estimation errors, respectively. The performance of these MPC methods was compared with that of the existing time-of-day (TOD) method and an offline method that used Webster's method for split and MULTIBAND for cycle length and offset optimization. Trajectory and linkwise signal performance measures were collected from the simulation to evaluate performance. The distributed MPC method with perfect state estimation had the lowest delay and highest energy efficiency of all the methods. The performance of MPC decreased as the prediction inaccuracy increased. MPC-error had 7% and 11% more delay than MPC-error narrow in the morning and evening peaks, respectively. Overall, simulation results suggest that even with imperfect state estimation, MPC methods will outperform offline methods significantly.

large-scale simulation↗
DOE OSTI2021

Toward 3D data visualization using virtual reality tools

Virtual Reality (VR) offers the opportunity to display data, instrumentation, and experimental setups in three dimensions and gives the user the ability to interact with the objects. This technology moves visualization beyond two-dimensional projections on a flat screen with a fixed field of view in which a keyboard or another similar controller is needed to change the view. Advances in both hardware and software for VR make it possible for the non-expert to develop visualization tools for scientific applications both for viewing and for sharing data or diagnostic hardware between users in three dimensions. Furthermore, this manuscript describes application development using two VR software tools, Unity gaming engine and A-frame, for visualizing data and high energy physics targets.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Theory of the thermionic current beyond the traditional space charge limit enabled by trapped ions in the virtual cathode

We show that trapped ions in virtual cathode potential wells can raise the transmitted current of emitted electrons into a plasma much closer to the full emission than is predicted by cathode sheath theories without trapped ions. The transmitted current is controlled by the well barrier voltage, which must adjust to balance the creation of low-energy ions within the well, and their loss. Our model considers the case of a plasma-facing cathode where trapped ions are created passively via charge-exchange collisions and lost passively via thermal leakage over the well. We quantify these rates and estimate the current in terms of system parameters for thermionic emission into a plasma with several cathode geometries. A general prediction is that the current as a function of emitted flux does not saturate at the traditional space charge limit (the onset of a well) but can reach far higher values until the trapped ion balance breaks down, causing instability. The maximum stable current depends on parameters but in principle can be arbitrarily high if active techniques are used to manipulate the trapped ion balance. We conclude that major improvements in plasma technologies with hot cathodes might be achieved by optimizing the current enhancement enabled by trapped ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Utilizing a Virtual Sodium-Cooled Fast Reactor Digital Twin to Aid in Diversion Pathway Analysis for International Safeguards Applications

We report digital twin technology has the potential to improve the effectiveness of international safeguards inspectors by providing a tool which can: first, perform an accurate diversion path analysis, identify their indicators, and required sensors to detect them; and second, monitor facilities in real-time using critical data streams that benefit from this safeguards-by-design approach. Safeguards inspectors are required to visit facilities and verify the nuclear material to ensure no diversion has taken place and detect misuse of the facility; however, this analysis and verification effort is time consuming, and with limited funding it is imperative that time spent at a nuclear facility is focused on key areas. A virtual digital twin of three prototypic sodium fast reactors was developed, where diversion and misuse scenarios were explored to determine how a digital twin could provide inspectors with an understanding of how proliferation may occur and where the most likely areas for proliferation would be. For each of the three reactors, an optimization algorithm was able to find core designs which would be difficult to detect via sensors alone; however, the use of a machine learning adapter provided by the digital twin was able to show general trends in where proliferation as likely to take place.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Multipoint-BAX: a new approach for efficiently tuning particle accelerator emittance via virtual objectives

Abstract Although beam emittance is critical for the performance of high-brightness accelerators, optimization is often time limited as emittance calculations, commonly done via quadrupole scans, are typically slow. Such calculations are a type of multipoint query , i.e. each query requires multiple secondary measurements. Traditional black-box optimizers such as Bayesian optimization are slow and inefficient when dealing with such objectives as they must acquire the full series of measurements, but return only the emittance, with each query. We propose a new information-theoretic algorithm, Multipoint-BAX , for black-box optimization on multipoint queries, which queries and models individual beam-size measurements using techniques from Bayesian Algorithm Execution (BAX). Our method avoids the slow multipoint query on the accelerator by acquiring points through a virtual objective , i.e. calculating the emittance objective from a fast learned model rather than directly from the accelerator. We use Multipoint-BAX to minimize emittance at the Linac Coherent Light Source (LCLS) and the Facility for Advanced Accelerator Experimental Tests II (FACET-II). In simulation, our method is 20× faster and more robust to noise compared to existing methods. In live tests, it matched the hand-tuned emittance at FACET-II and achieved a 24% lower emittance than hand-tuning at LCLS. Our method represents a conceptual shift for optimizing multipoint queries, and we anticipate that it can be readily adapted to similar problems in particle accelerators and other scientific instruments.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Resolution of Virtual Depth Sectioning from Four-Dimensional Scanning Transmission Electron Microscopy

Abstract One approach to three-dimensional structure determination using the wealth of scattering data in four-dimensional (4D) scanning transmission electron microscopy (STEM) is the parallax method proposed by Ophus et al. (2019. Advanced phase reconstruction methods enabled by 4D scanning transmission electron microscopy, Microsc Microanal25, 10–11), which determines the scattering matrix and uses it to synthesize a virtual depth-sectioning reconstruction of the sample structure. Drawing on an equivalence with a hypothetical confocal imaging mode, we derive contrast transfer and point spread functions for this parallax method applied to weakly scattering objects, showing them identical to earlier depth-sectioning STEM modes when only bright field signal is used, but that improved depth resolution is possible if dark field signal can be used. Through a simulation-based study of doped Si, we show that this depth resolution is preserved for thicker samples, explore the impact of shot noise on the parallax reconstructions, discuss challenges to making use of dark field signal, and identify cases where the interpretation of the parallax reconstruction breaks down.

3D imaging↗
DOE OSTI2022

Discovering vanishing objects in POSS I red images using the Virtual Observatory

ABSTRACT In this paper, we report a search for vanishing sources in POSS I red images using virtual observatory (VO) archives, tools, and services. The search, conducted in the framework of the VASCO project, aims at finding POSS I (red) sources not present in recent catalogues like Pan-STARRS DR2 (limiting magnitude r = 21.4) or Gaia EDR3 (limiting magnitude G = 21). We found 298 165 sources visible only in POSS I plates, out of which 288 770 had a cross-match within 5 arcsec in other archives (mainly in the infrared), 189 were classified as asteroids, 35 as variable objects, 3592 as artefacts from the comparison to a second digitization (Supercosmos), and 180 as high proper motion objects without information on proper motion in Gaia EDR3. The remaining unidentified transients (5399) as well as the 172 163 sources not detected in the optical but identified in the infrared regime are available from a VO compliant archive and can be of interest in searches for strong M-dwarf flares, high-redshift supernovae, asteroids, or other categories of unidentified red transients. No point sources were detected by both POSS-I and POSS-II before vanishing, setting the rate of failed supernovae in the Milky Way during 70 yr to less than one in one billion.

Solano, Enrique↗
DOE OSTI2025

Study of deeply virtual Compton scattering at the future electron-ion collider

This study presents the impact of future measurements of deeply virtual Compton scattering (DVCS) with the ePIC detector at the electron-ion collider (EIC), currently under construction at Brookhaven National Laboratory. The considered process is sensitive to generalized parton distributions (GPDs), the understanding of which is a cornerstone of the EIC physics program. Our study marks a milestone in the preparation of DVCS measurements at EIC and provides a reference point for future analyses. In addition to presenting distributions of basic kinematic variables obtained with the latest ePIC design and simulation software, we examine the impact of future measurements on the understanding of nucleon tomography and DVCS Compton form factors, which are directly linked to GPDs. We also assess the impact of radiative corrections and background contribution arising from exclusive π 0 production.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Small-𝑥 gluon GPD constrained from deeply virtual 𝐽/𝜓 production and gluon PDF through universal-moment parametrization

We phenomenologically constrain the small-𝑥 and small-𝜉 gluon generalized parton distributions (GPDs) with the deeply virtual 𝐽/𝜓 production (DV⁢𝐽/𝜓⁢P) in the framework of GPDs through universal moment parameterization (GUMP). We use a hybrid cross-section formula combining collinear factorization to the next-to-leading order (NLO) accuracy of the strong coupling 𝛼 𝑠 , with corrections from nonrelativistic QCD to account for the power corrections due to the heavy 𝐽/𝜓 mass. We reach reasonable fit to the measured differential cross sections of DV⁢𝐽/𝜓⁢P by H1 at the Hadron-Electron Ring Accelerator as well as forward gluon parton distribution functions (PDFs) from JAM22 global analysis. We find that both NLO and nonrelativistic corrections are significant for heavy vector meson productions. Of course, the gluon GPD we obtain still contains considerable freedom in need of inputs from other constraints, particularly in the distribution-amplitude-like region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Two-photon double ionization with finite pulses: Application of the virtual sequential model to helium

As a step toward the full ab initio description of two-photon double ionization processes, we present a finite-pulse version of the virtual-sequential model for polyelectronic atoms. The model relies on the ab initio description of the single ionization scattering states of both the neutral and ionized target system. As a proof of principle and a benchmark, the model is applied to the helium atom using the newstock atomic photoionization code. The results of angularly integrated observables, which are in excellent agreement with existing time-dependent Schrödinger equation (TDSE) simulations, show how the model is able to capture the role of electron correlation in the nonsequential regime, and the influence of autoionizing states in the sequential regime, at a comparatively modest computational cost. The model also reproduces the two-particle interference with ultrashort pulses, which is within reach of current experimental technologies. Furthermore, the model shows the modulation of the joint energy distribution in the vicinity of autoionizing states, which can be probed with extreme-ultraviolet pulses of duration much longer than the characteristic lifetime of the resonance. Furthermore, the formalism discussed here applies also to polyelectronic atoms and molecules, thus opening a window on nonsequential and sequential double ionization in these more complex systems.

74 ATOMIC AND MOLECULAR PHYSICS↗