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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

NuMI Beam Muon Monitor Data Analysis and Simulation for Improved Beam Monitoring

The NuMI muon monitors (MMs) are a very important diagnostic tool for monitoring the stability of the neutrino beam used by the NOvA experiment at Fermilab. The goal of our study is to maintain the quality of the MM signal and to establish the correlations between the neutrino and muon beam profile. This study could also inform the LBNF decision on the beam diagnostic tools. We report on the progress of beam scan data analysis (beam position, spot size, and magnetic horn current scan) and comparison with the simulation outcomes.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

CryoTEN: efficiently enhancing cryo-EM density maps using transformers

Abstract Motivation Cryogenic electron microscopy (cryo-EM) is a core experimental technique used to determine the structure of macromolecules such as proteins. However, the effectiveness of cryo-EM is often hindered by the noise and missing density values in cryo-EM density maps caused by experimental conditions such as low contrast and conformational heterogeneity. Although various global and local map-sharpening techniques are widely employed to improve cryo-EM density maps, it is still challenging to efficiently improve their quality for building better protein structures from them. Results In this study, we introduce CryoTEN—a 3D UNETR++ style transformer to improve cryo-EM maps effectively. CryoTEN is trained using a diverse set of 1295 cryo-EM maps as inputs and their corresponding simulated maps generated from known protein structures as targets. An independent test set containing 150 maps is used to evaluate CryoTEN, and the results demonstrate that it can robustly enhance the quality of cryo-EM density maps. In addition, automatic de novo protein structure modeling shows that protein structures built from the density maps processed by CryoTEN have substantially better quality than those built from the original maps. Compared to the existing state-of-the-art deep learning methods for enhancing cryo-EM density maps, CryoTEN ranks second in improving the quality of density maps, while running >10 times faster and requiring much less GPU memory than them. Availability and implementation The source code and data are freely available at https://github.com/jianlin-cheng/cryoten.

Biochemistry & Molecular Biology↗
DOE OSTI2024

CaloScore v2: single-shot calorimeter shower simulation with diffusion models

Diffusion generative models are promising alternatives for fast surrogate models, producing high-fidelity physics simulations. However, the generation time often requires an expensive denoising process with hundreds of function evaluations, restricting the current applicability of these models in a realistic setting. In this work, we report updates on the CaloScorearchitecture, detailing the changes in the diffusion process, which produces higher quality samples, and the use of progressive distillation, resulting in a diffusion model capable of generating new samples with a single function evaluation. Here we demonstrate these improvements using the Calorimeter Simulation Challenge 2022 dataset.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

E-transit-bench: simulation platform for analyzing electric public transit bus fleet operations

When electrified transit systems make grid aware choices, improved social welfare is achieved by reducing grid stress, reducing system loss, and minimizing power quality issues. Electrifying transit fleet has numerous challenges like non availability of buses during charging, varying charging costs and so on, that are related the electric grid behavior. However, transit systems do not have access to the information about the co-evolution of the grid's power flow and therefore cannot account for the power grid's needs in its day-to-day operation. In this paper we propose a framework of transportation-grid co-simulation, analyzing the spatio-temporal interaction between the transit operations with electric buses and the power distribution grid. Real-world data for a day's traffic from Chattanooga city's transit system is simulated in SUMO and integrated with a realistic distribution grid simulation (using GridLAB-D) to understand the grid impact due to transit electrification. Charging information is obtained from the transportation simulation to feed into grid simulation to assess the impact of charging. We also discuss the impact to the grid with higher degree of transit electrification that further necessitates such an integrated transportation-grid co-simulation to operate the integrated system optimally. Our future work includes extending the platform for optimizing the charging and trip assignment operations.

Sen, Rishav↗
DOE OSTI2022

Intermediate-phase engineering via dimethylammonium cation additive for stable perovskite solar cells

Achieving the long-term stability of perovskite solar cells is arguably the most important challenge required to enable widespread commercialization. Understanding the perovskite crystallization process and its direct impact on device stability is critical to achieving this goal. The commonly employed dimethyl-formamide/dimethyl-sulfoxide solvent preparation method results in a poor crystal quality and microstructure of the polycrystalline perovskite films. In this work, we introduce a high-temperature dimethyl-sulfoxide-free processing method that utilizes dimethylammonium chloride as an additive to control the perovskite intermediate precursor phases. By controlling the crystallization sequence, we tune the grain size, texturing, orientation (corner-up versus face-up) and crystallinity of the formamidinium (FA)/caesium (FA) y Cs 1-y Pb(I x Br 1-x )3 perovskite system. A population of encapsulated devices showed improved operational stability, with a median T80 lifetime (the time over which the device power conversion efficiency decreases to 80% of its initial value) for the steady-state power conversion efficiency of 1,190 hours, and a champion device showed a T80 of 1,410 hours, under simulated sunlight at 65 degrees C in air, under open-circuit conditions. In conclusion, this work highlights the importance of material quality in achieving the long-term operational stability of perovskite optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2025

Designs for scalable construction of hybrid quantum photonic cavities

Nanophotonic resonators are central to numerous applications, from efficient spin–photon interfaces to laser oscillators and precision sensing. A leading approach consists of photonic crystal (PhC) cavities, which have been realized in a wide range of dielectric materials. However, translating proof-of-concept devices into a functional system entails a number of additional challenges, inspiring new approaches that combine resonators with wavelength-scale confinement and high quality factors; scalable integration with integrated circuits and photonic circuits; electrical or mechanical cavity tuning; and, in many cases, a need for heterogeneous integration with functional materials such as III–V semiconductors or diamond color centers for spin–photon interfaces. Here we introduce a concept that generates a finely tunable PhC cavity at a selected wavelength between two heterogeneous optical materials whose properties satisfy the above requirements. The cavity is formed by stamping a hard-to-process material with simple waveguide geometries on top of an easy-to-process material consisting of dielectric grating mirrors and active tuning capability. We simulate our concept for the particularly challenging design problem of multiplexed quantum repeaters based on arrays of cavity-coupled diamond color centers, achieving theoretically calculated unloaded quality factors of 106, mode volumes as small as 1.2(λ/neff)3, and maintaining >60% total on-chip collection efficiency of fluorescent photons. We further introduce a method of low-power piezoelectric tuning of these hybrid diamond cavities, simulating optical resonance shifts up to ∼760 GHz and color center fluorescence tuning of 5 GHz independent of cavity tuning. These results will motivate integrated photonic cavities toward larger scale systems-compatible designs.

Greenspon, Andrew S. (ORCID:0000000296317568)↗
DOE OSTI2020

Approach to Quality Assurance for Complex Environmental Modeling - 20407

A strong Quality Assurance (QA) program for complex environmental modeling is essential for regulatory and public acceptance and trust, but it does not have to be onerous. Neptune and Company, Inc. (Neptune) has developed a strong QA program that improves transparency, traceability, reproducibility, and therefore, defensibility and trust. Neptune's QA program has evolved over the past 27 years, transitioning from an ad hoc QA program, to a program that is currently Nuclear Quality Assurance-1 (NQA-1) compliant, and will soon be NQA-1/DOE approved for DOE EM modeling work. In addition, Neptune is a qualified laboratory assessor and qualified auditor for reference materials, a proficiency testing provider, and fully complies with the Environmental Protection Agency (EPA) QA program. Neptune's President and CEO, Kelly Black, was recently named the Chairperson of the International Organization for Standardization (ISO) Technical Committee 69, Application of Statistical Methods. A strong QA program has been developed for Neptune's radiological performance assessment (PA) program. Although pieces of their QA program are currently in development, their current program includes document control using Subversion, issue tracking and work flow tracking using JIRA, and transparency and traceability via a system of 'calc sheets' for documentation of all data analysis and modeling combined with 'check print' documentation of QA checking, and rigorous model testing and configuration control. All work is reviewed by an independent subject matter expert who is not associated with the collection and assembly of information, for an internal peer review. The program is enforced with a handful of Standard Operation Procedures (SOPs), Work Instructions, QA Project Plans (QAPPs), and Quality Management Plans (QMPs) that are updated frequently, with required annual training and acknowledgment. In addition, effective communication of modeling approaches and results to clients and stakeholders are integral to their QA program. Many of their models are built using the GoldSim modeling platform, for which their models are well-known for their level of transparency, documentation, and QA traceability. This level of QA is also applied to their process-level models. Neptune has taken some lessons learned from the extremely rigorous QA program required for the Yucca Mountain Project (YMP), and imposed the YMP requirements of complete traceability, transparency, and reproducibility, but avoided the inflexibility of a QA program that likely contributed to the suspect e-mails in 2005 that resulted in loss of trust in the YMP, and in nuclear waste disposal (and nuclear power) in general. There are far too many examples of loss of public trust due to poor QA that could have been easily avoided with a simple and straight-forward QA program combined with stakeholder engagement. The purpose of this paper is to share features of Neptune's Radiological Performance Assessment program QA program, and some of their QA related lessons learned over the past 27 years of QA for complex environmental modeling. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Wavefront preserving X-ray optics for Synchrotron and Free Electron Laser photon beam transport systems

We report in the last two decades, after the first light from the new Free Electron Lasers, either in the UV (FLASH and FERMI@Elettra) or X-ray (LCLS and SACLA), more and more new diffraction limited sources have been either constructed or planned. Third generation storage rings are upgraded to provide a more collimated, brighter, and coherent light for the next generation experimental techniques. X-ray optics are the bridge between the light sources and the experimental stations. They are the key to the success of advanced experiments but also the potential bottleneck preventing the exploitation of the full characteristics of the source. The beam degradation originated by any mirror defect (either from mirror polishing or from contamination) is amplified with a coherent source. Delivering diffraction-limited spots, including the option for variable spot sizes in and out of focus, requires the control of the surface of the optics at the 1 nm rms level, if not better. At LCLS, only very recently an almost perfectly uniform beam out of focus has been obtained in the hard X-rays. It has been obtained after two 1-m long mirrors with 0.5 nm rms shape precision (after installation). Those mirrors were not readily available just a decade ago. But, thanks to the pioneering work performed at the Osaka University, those optics are now commercially available with arbitrary tangential profiles. This new generation of mirrors permits achieving unprecedented results. However, they do not remove all road blocks to a perfect photon transport system. Instead, they highlighted the critical importance of mirror mounting, handling of the thermal deformation, and the need of advanced diagnostics to properly exploit all the new potentiality of these optics. Besides the need of “perfect” mirrors, other aspects of the beamline design and elements may impact the quality of the beam in the experimental station, from the lack of blaze gratings to the need of advanced simulation tools, just to cite two. In this article, after a brief historical excursus, we will present the current state of the art of mirrors, gratings, crystals, lenses, diagnostics, and simulation tools. The main problems yet to solve and a look ahead at what would be achievable in the next decade will give the reader an idea on the search for an almost ideal photon transport system and how the path toward experiments, not conceivable today, will unfold.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

A study of space charge induced non-linearity in the Single Line Of Sight camera

We report a new generation of gated x-ray detectors at the National Ignition Facility has brought faster, enhanced imaging capabilities. Their performance is currently limited by the amount of signal they can be operated with before space charge effects in their electron tube start to compromise their temporal and spatial response. We present a technique to characterize this phenomenon and apply it to a prototype of such systems, the Single Line Of Sight camera. Results of this characterization are used to benchmark Particle In Cell simulations of the electrons drifting inside the detector, which are found to well reproduce experimental data. These simulations are then employed to predict the optimum photon flux to the camera, with the goal to increase the quality of the images obtained on an experimental campaign while preventing the appearance of deleterious effects. They also offer some insight into some of the improvements that can be brought to the new pulse-dilation systems being built at Lawrence Livermore National Laboratory

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Development and construction status of the Mu2e electromagnetic calorimeter mechanical structures

Abstract The Mu2e experiment at Fermilab will search for the CLFV neutrino-less coherent conversion of a muon into an electron in the field of an aluminum nucleus. The observation of this process would be the evidence of physics beyond the Standard Model. Mu2e comprises a straw-tracker, an electromagnetic calorimeter and an external veto for cosmic rays. The calorimeter provides electron identification, a fast trigger and aids track reconstruction. It is a state-of-the-art crystal calorimeter and employs 1340 pure CsI crystals readout by UV-extended SiPM and fast electronics. The design consists of two identical annular disks positioned at the relative distance of 70 cm downstream the target.The hostile Mu2e conditions (total ionizing dose of 12 krad and a neutron fluence of 5 × 10 10 n/cm 2 @ 1 MeVeq (Si)/y, 1 T magnetic field and vacuum level of 10 −4 Torr) posed tight constraints on the mechanical structures and materials choice. The support structure of the two crystal matrices employs two aluminum hollow rings and parts made of open-cell vacuum-compatible carbon fiber. SiPMs and front-end electronics for each crystal are assembled in one mechanical unit inserted in a machined copper holder. The units are supported by a plate made of vacuum-compatible material. The plate integrates the cooling system made of a network of copper lines flowing a low temperature fluid and placed in thermal contact with the copper holders. The DAQ is hosted in aluminum crates positioned on the lateral surface of the disks. The crates also integrate the DAQ electronics cooling system. We review the constraints on the calorimeter structures design, the development of all the structural components, including the simulations that have determined the materials and technological choices and the specifications of the cooling station, components production and quality assurance tests, the procedures for detector assembly, transportation and installation in the experimental area.

Instruments & Instrumentation↗
DOE OSTI2021

Fast digital lossy compression for X-ray ptychographic data

Increases in X-ray brightness from synchrotron light sources lead to a requirement for higher frame rates from hybrid pixel array detectors (HPADs), while also favoring charge integration over photon counting. However, transfer of the full uncompressed data will begin to constrain detector design, as well as limit the achievable continuous frame rate. Here a data compression scheme that is easy to implement in a HPAD's application-specific integrated circuit (ASIC) is described, and how different degrees of compression affect image quality in ptychography, a commonly employed coherent imaging method, is examined. Using adaptive encoding quantization, it is shown in simulations that one can digitize signals up to 16383 photons per pixel (corresponding to 14 bits of information) using only 8 or 9 bits for data transfer, with negligible effect on the reconstructed image.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Describing Function Analysis of Transformer Magnetizing Inductance for Direct Power Control of Back-to-Back Modular Multilevel Converters with Advanced Grid Support

This paper provides a detailed investigation into the application of describing function-based analysis for assessing transformer magnetizing inductance and its impact on system performance. The focus is on a back-to-back modular multilevel converter architecture, designed to interconnect systems operating at different frequencies. The study explores the implementation of a Direct Power Control strategy, examining its effects on transformer magnetizing inductance saturation and offering effective mitigation techniques. Furthermore, the integration of advanced grid support functionalities is highlighted, demonstrating how these enhancements bolster the converter's ability to improve grid stability and power quality, positioning it as a robust solution for modern power systems. The proposed approach is validated through extensive computer simulations based MAT LAB/Simulink domain, supported by significant case study results, confirming its practical effectiveness.

back-to-back modular multilevel converters (B2B- M↗
DOE OSTI2023

Stability and Performance of an Undersea Kite Operating in a Turbulent Flow Field

In this paper, we examine the effects of flow disturbances resulting from turbulence on the dynamic behavior of an underwater energy-harvesting kite system that executes periodic figure-8 flight. Due to the periodic nature of the kite’s operation, we begin by assessing orbital stability using the Floquet analysis and stroboscopic intersection analysis of a Poincaré section, with the former analysis performed on a simplified “unifoil” model and the latter performed on a six-degree-of-freedom (6-DOF)/flexible tether model. With periodic stability established, a frequency-domain analysis based on a linearization about the kite’s path is used to predict the quality of flight path tracking as a function of the turbulence frequency. To validate the accuracy of these simulation-based predictions under flow disturbances, we compare the predictions of the kite’s behavior against the results of small-scale tow testing experiments performed in a controlled pool environment.

13 HYDRO ENERGY↗
DOE OSTI2021

Cathode to Target Simulations for Scorpius: I. Simulation Codes and Models

The new Scorpius linear induction electron accelerator is under development for multi-pulse flash radiography of large, explosively-driven hydrodynamic experiments. Beam physics from the cathode to the target was examined with computer simulations, including envelope, ray-trace, and particle-in cell (PIC) codes. Beam instabilities investigated included beam breakup (BBU), image displacement, diocotron, parametric envelope, ion hose, and the resistive wall instability. Beam corkscrew motion and emittance growth from beam mismatch were also studied. The results of these simulations is documented in a series of reports. In this report the computer codes and physical models used for these simulations are described. The conclusion of this study is that Scorpius will produce and accelerate a beam with radiographic quality equivalent to the present accelerators at Los Alamos National Laboratory if the same engineering standards and construction details are upheld.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

A Multifidelity and Multimodal Machine Learning Approach for Extracting Bonding Environments of Impurities and Dopants from X-ray Spectroscopies

Extended X-ray absorption fine structure (EXAFS) spectroscopy is crucial for determining the coordination environment of impurities and dopants; however, it requires difficult measurements. X-ray absorption near edge structure (XANES) spectroscopy and X-ray emission spectroscopy (XES) can be obtained easily but cannot be converted to determine structures. In this work we develop tools to map measured XANES to the EXAFS signal through machine learning, thereby facilitating the use of EXAFS structural-determination analyses on XANES data. Through the use of Deep Operator Networks (DeepONets), we are able to accurately predict the EXAFS spectrum between 6 and 14 Å -1 from the first 6 Å -1 (~100 eV) of the absorption spectrum of Cu 2+ substitutional defects in the Fe 3+ mineral hematite (a-Fe 2 O 3 ). This surprising finding implies that theoretical analyses of X-ray absorption spectra could be implemented that extract the same conclusions as high-quality EXAFS studies from spectra collected over a much smaller range of photon energies. To encourage similar efforts, the simulated x-ray spectra, machine learning, and fitting code is made publicly available.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Role of chemical production and depositional losses on formaldehyde in the Community Regional Atmospheric Chemistry Multiphase Mechanism (CRACMM)

Abstract. Formaldehyde (HCHO) is an important air pollutant with direct cancer risk and ozone-forming potential. HCHO sources are complex because HCHO is both directly emitted and produced from oxidation of most gas-phase reactive organic carbon. We update the secondary production of HCHO in the Community Regional Atmospheric Chemistry Multiphase Mechanism (CRACMM) in the Community Multiscale Air Quality (CMAQ) model. Production of HCHO from isoprene and monoterpenes is increased, correcting an underestimate in the current version. Simulated June–August surface HCHO during peak photochemical production (11:00–15:00 LT, local time) increased by 0.6 ppb (32 %) over the southeastern USA and by 0.2 ppb (13 %) over the contiguous USA. The increased HCHO compares more favorably with satellite-based observations from the TROPOspheric Monitoring Instrument (TROPOMI) and from aircraft-based observations. Evaluation against hourly surface observations indicates a missing nighttime sink that can be improved by increased nighttime deposition, which reduces June–August nocturnal (20:00–04:00 LT) surface HCHO by 1.1 ppb (36 %) over the southeastern USA and 0.5 ppb (29 %) over the contiguous USA. The ability of CRACMM to capture peak levels of HCHO at midday is improved, particularly at sites in the northeastern USA, while peak levels at sites in the southeastern USA are improved, although still lower than observed. Using established risk assessment methods, lifetime exposure of the population in the contiguous USA (∼ 320 million) to ambient HCHO levels predicted here may result in 6200 lifetime cancer cases, with 40 % from controllable anthropogenic emissions of nitrogen oxides and reactive organic compounds. Chemistry updates will be available in CRACMM version 2 (CRACMM2) in CMAQv5.5.

Skipper, T. Nash↗
DOE OSTI2024

Adsorption Thermodynamics for Process Simulation

Adsorption has rapidly evolved in recent decades and is an established separation technology extensively practiced in gas separation industries and others. However, rigorous thermodynamic modeling of multicomponent adsorption equilibrium remains elusive, and industrial practitioners rely heavily on expensive and time-consuming trial-and-error pilot studies to develop adsorption units. Here, this article highlights the need for rigorous adsorption thermodynamic models and the limitations and deficiencies of existing models such as the extended Langmuir isotherm, dual-process Langmuir isotherm, and adsorbed solution theory. It further presents a series of recent advances in the generalization of the classical Langmuir isotherm of single-component adsorption by deriving an activity coefficient model to account for the adsorbed phase adsorbate–adsorbent interactions, substituting adsorbed phase adsorbate and vacant site concentrations with activities, and extending to multicomponent competitive adsorption equilibrium, both monolayer and multilayer. Requiring a minimum set of physically meaningful model parameters, the generalized Langmuir isotherm for monolayer adsorption and the generalized Brunauer–Emmett–Teller isotherm for multilayer adsorption address various thermodynamic modeling challenges including adsorbent surface heterogeneity, isosteric enthalpies of adsorption, BET surface areas, adsorbed phase nonideality, adsorption azeotrope formation, and multilayer adsorption. Also discussed is the importance of quality adsorption data that cover sufficient temperature, pressure, and composition ranges for reliable determination of the model parameters to support adsorption process simulation, design, and optimization.

09 BIOMASS FUELS↗
DOE OSTI2022

Towards a Unified Setup to Simulate Mid‐Latitude and Tropical Mesoscale Convective Systems at Kilometer‐Scales

Abstract Mesoscale convective systems (MCSs) are the main source of precipitation in the tropics and parts of the mid‐latitudes and are responsible for high‐impact weather worldwide. Studies showed that deficiencies in simulating mid‐latitude MCSs in state‐of‐the‐art climate models can be alleviated by kilometer‐scale models. However, whether these models can also improve tropical MCSs and whether we can find model settings that perform well in both regions is understudied. We take advantage of high‐quality MCS observations collected over the Atmospheric Radiation Measurement (ARM) facilities in the US Southern Great Plains (SGP) and the Amazon basin near Manaus (MAO) to evaluate a perturbed physics ensemble of simulated MCSs with 4 km horizontal grid spacing. A new model evaluation method is developed that enables to distinguish biases stemming from spatiotemporal displacements of MCSs from biases in their reflectivity and cloud shield. Amazon MCSs are similarly well simulated across these evaluation metrics than SGP MCSs despite the challenges anticipated from weaker large‐scale forcing in the tropics. Generally, SGP MCSs are more sensitive to the choice of model microphysics, while Amazon cases are more sensitive to the planetary boundary layer (PBL) scheme. Although our tested model physics combinations had strengths and weaknesses, combinations that performed well for SGP simulations result in worse results in the Amazon basin and vice versa. However, we identified model settings that perform well at both locations, which include the Thompson and Morrison microphysics coupled with the Yonsei University (YSU) PBL scheme and the Thompson scheme coupled with the Mellor‐Yamada‐Janjic PBL scheme.

54 ENVIRONMENTAL SCIENCES↗