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At least 865 records · Page 48

Probing DNA structural heterogeneity by identifying conformational subensembles of a bicovalently bound cyanine dye

DNA is a re-configurable, biological information-storage unit, and much remains to be learned about its heterogeneous structural dynamics. For example, while it is known that molecular dyes templated onto DNA exhibit increased photostability, the mechanism by which the structural dynamics of DNA affect the dye photophysics remains unknown. Here, we use femtosecond, two-dimensional electronic spectroscopy measurements of a cyanine dye, Cy5, to probe local conformations in samples of single-stranded DNA (ssDNA–Cy5), double-stranded DNA (dsDNA–Cy5), and Holliday junction DNA (HJ–DNA–Cy5). A line shape analysis of the 2D spectra reveals a strong excitation–emission correlation present in only the dsDNA–Cy5 complex, which is a signature of inhomogeneous broadening. Molecular dynamics simulations support the conclusion that this inhomogeneous broadening arises from a nearly degenerate conformer found only in the dsDNA–Cy5 complex. These insights will support future studies on DNA’s structural heterogeneity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Test beam study of SiPM-on-tile configurations

Light yield and spatial uniformity for a large variety of configurations of scintillator tiles were studied. The light from each scintillator was collected by a Silicon Photomultiplier (SiPM) directly viewing the produced scintillation light (SiPM-on-tile technique). The varied parameters included tile transverse size, tile thickness, tile wrapping material, scintillator composition, and SiPM model. Furthermore, these studies were performed using 120 GeV protons at the Fermilab Test Beam Facility. External tracking allowed the position of each proton penetrating a tile to be measured. The results were compared to a GEANT4 simulation of each configuration of scinitillator, wrapping, and SiPM.

47 OTHER INSTRUMENTATION↗

Plasma-based particle sources

High-brightness particle beams generated by advanced accelerator concepts have the potential to become an essential part of future accelerator technology. In particular, high-gradient accelerators can generate and rapidly accelerate particle beams to relativistic energies. The rapid acceleration and strong confining fields can minimize irreversible detrimental effects to the beam brightness that occur at low beam energies, such as emittance growth or pulse elongation caused by space charge forces. Due to the high accelerating gradients, these novel accelerators are also significantly more compact than conventional technology. Advanced accelerators can be extremely variable and are capable of generating particle beams with vastly different properties using the same driver and setup with only modest changes to the interaction parameters. So far, efforts have mainly been focused on the generation of electron beams, but there are concepts to extend the sources to generate spin-polarized electron beams or positron beams. The beam parameters of these particle sources are largely determined by the injection and subsequent acceleration processes. Although, over the last decade there has been significant progress, the sources are still lacking a sufficiently high 6-dimensional (D) phase-space density that includes small transverse emittance, small energy spread and high charge, and operation at high repetition rate. This is required for future particle colliders with a sufficiently high luminosity or for more near-term applications, such as enabling the operation of free-electron lasers (FELs) in the X-ray regime. Major research and development efforts are required to address these limitations in order to realize these approaches for a front-end injector for a future collider or next-generation light sources. In particular, this includes methods to control and manipulate the phase-space and spin degrees-of-freedom of ultrashort plasma-based electron bunches with high accuracy, and methods that increase efficiency and repetition rate. These efforts also include the development of high-resolution diagnostics, such as full 6D phase-space measurements, beam polarimetry and high-fidelity simulation tools. A further increase in beam luminosity can be achieve through emittance damping. Emittance cooling via the emission of synchrotron radiation using current technology requires kilometer-scale damping rings. For future colliders, the damping rings might be replaced by a substantially more compact plasma-based approach. Here, plasma wigglers with significantly stronger magnetic fields are used instead of permanent-magnet based wigglers to achieve similar damping performance but over a two orders of magnitude reduced length.

43 PARTICLE ACCELERATORS↗

Lieb-Mattis States for Robust Entangled Differential Phase Sensing

We explore a two-node, entanglement-enhanced sensor network for differential phase sensing that exploits decoherence-free subspaces to suppress common-mode noise, a primary limitation of many state-of-the-art quantum sensors. We identify a class of entangled states that, while not strictly optimal, achieve the same asymptotic sensitivity scaling as optimal states and can be prepared efficiently from initially unentangled atomic ensembles. Importantly, the preparation time decreases with increasing system size, which makes the states compatible with realistic noise processes in present-day quantum sensors that operate with large particle numbers but lack full error correction. We illustrate these ideas using two cavity-mediated preparation protocols: (i) coherent, unitary entanglement generation analogous to bosonic two-mode squeezing, yielding Heisenberg scaling, and (ii) dissipative preparation through collective emission into a shared cavity mode, providing a square-root improvement beyond the standard quantum limit. Numerical simulations show that both approaches remain effective at experimentally realistic cavity cooperativities, establishing a practical path toward scalable, quantum-enhanced differential phase sensing.

Kaubruegger, Raphael [National Institute of Standa↗

Dark photon superradiance: Electrodynamics and multimessenger signals

We study the electrodynamics of a kinetically mixed dark photon cloud that forms through superradiance around a spinning black hole, and design strategies to search for the resulting multimessenger signals. A dark photon superradiance cloud sources a rotating dark electromagnetic field which, through kinetic mixing, induces a rotating visible electromagnetic field. Standard model charged particles entering this field initiate a transient phase of particle production that populates a plasma inside the cloud and leads to a system which shares qualitative features with a pulsar magnetosphere. We study the electrodynamics of the dark photon cloud with resistive magnetohydrodynamics methods applicable to highly magnetized plasma, adapting techniques from simulations of pulsar magnetospheres. We identify turbulent magnetic field reconnection as the main source of dissipation and electromagnetic emission, and compute the peak luminosity from clouds around solar-mass black holes to be as large as 10 43 erg/s for observationally allowed dark photon parameter space. The emission is expected to have a significant x-ray component and to potentially be periodic, with period set by the dark photon mass. The luminosity is comparable to the brightest x-ray sources in the Universe, allowing for searches at distances of up to hundreds of Mpc with existing telescopes. Finally, we discuss observational strategies, including targeted electromagnetic follow-ups of solar-mass black hole mergers and targeted continuous gravitational wave searches of anomalous pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗

Visualization of Jet Impingement and Ignition in a Piston-Cylinder Chamber

The transportation sector accounts for almost a third of the United States' energy consumption. We are developing predictive simulations of the complex in-cylinder processes of internal combustion engines to improve performance and decrease pollutant emissions. We provide a first look at the jet impingement and ignition inside a piston-cylinder chamber using volume rendering. Through the visualization, we constructed a complete 3D picture of the jet impingement on the piston-bowl walls leading to the formation of pockets of auto-ignition of the fuel-air mixture. These auto-ignition pockets subsequently lead to flame stabilization, releasing the chemical energy for conversion to useful work. A detailed physical picture of flame stabilization, as provided by the visualization techniques presented in this study, help in the design of next-generation internal combustion engines.

91 SC - Advanced Scientific Computing Reseach (ASC↗

2020 natural gas LCA data appendices

This collection is the data-centric appendices for the report Life Cycle Analysis of Natural Gas Extraction and Power Generation: U.S. 2020 Emissions Profile. It consists of Appendix A: Additional Modeling Parameters [spreadsheet]; Appendix B: Water Burdens [spreadsheet]; Appendix D: Simulation of Liquids Unloading [python script and spreadsheet]; Appendix E: Detailed GHG Results for All Scenarios [spreadsheet]; Appendix F: Full Inventory Results [spreadsheet]; and Appendix I: Stage-Level Natural Gas Loss and Consumption Rates [spreadsheet].

Appendices↗

2020 natural gas LCA appendices Rev1

This collection is the data-centric appendices for the report Life Cycle Analysis of Natural Gas Extraction and Power Generation: U.S. 2020 Emissions Profile. It consists of Appendix A: Additional Modeling Parameters [spreadsheet]; Appendix B: Water Burdens [spreadsheet]; Appendix D: Simulation of Liquids Unloading [python script and spreadsheet]; Appendix E: Detailed GHG Results for All Scenarios [spreadsheet]; Appendix F: Full Inventory Results [spreadsheet]; and Appendix I: Stage-Level Natural Gas Loss and Consumption Rates [spreadsheet]. These results have been updated from the previous version (https://edx.netl.doe.gov/dataset/2020-natural-gas-lca-data-appendices) to correct a modeling error where the same post-processing natural gas composition was used instead of the intended regional compositions.

Appendices↗

Probing the Extragalactic Mid-infrared Background with HAWC

The extragalactic background light (EBL) contains all the radiation emitted by nuclear and accretion processes in stars and compact objects since the epoch of recombination. Measuring the EBL density directly is challenging, especially in the near-to-far-infrared wave band, mainly due to the zodiacal light foreground. Instead, gamma-ray astronomy offers the possibility to indirectly set limits on the EBL by studying the effects of gamma-ray absorption in the very high energy (VHE: >100 GeV) spectra of distant blazars. The High Altitude Water Cherenkov Gamma Ray Observatory (HAWC) is one of the few instruments sensitive to gamma rays with energies above 10 TeV. This offers the opportunity to probe the EBL in the near/mid-IR region: λ = 1–100 μm. In this study, we fit physically motivated emission models to Fermi-LAT gigaelectronvolt data to extrapolate the intrinsic teraelectronvolt spectra of blazars. We then simulate a large number of absorbed spectra for different randomly generated EBL model shapes and calculate Bayesian credible bands in the EBL intensity space by comparing and testing the agreement between the absorbed spectra and HAWC extragalactic observations of two blazars. The resulting bands are in agreement with current EBL lower and upper limits, showing a downward trend toward higher wavelength values λ > 10 μm also observed in previous measurements.

79 ASTRONOMY AND ASTROPHYSICS↗

Visualization of Jet Impingement and Ignition in a Piston-Cylinder Chamber

The transportation sector accounts for almost a third of the United States energy consumption. We are developing predictive simulations of the complex in-cylinder processes of internal combustion engines to improve performance and decrease pollutant emissions. Using volume rendering, we provide a first look at the jet impingement and ignition inside a piston-cylinder chamber. Through the visualization, we were able to construct a complete 3D picture of the jet impingement on the piston-bowl walls leading to the formation of pockets of auto-ignition of fuel-air mixture. These auto-ignition pockets subsequently lead to flame stabilization releasing the chemical energy for conversion to useful work. A detailed physical picture of flame stabilization as provided by the visualization techniques presented in this study help in the design next-generation internal combustion engines.

91 SC - Advanced Scientific Computing Reseach (ASC↗

Machine Learning for Multipactor Susceptibility Prediction in Planar RF Gaps

Multipactor discharge is a nonlinear electron avalanche that limits the performance of high-power radio-frequency (RF) and vacuum electronic devices. Predicting multipactor susceptibility traditionally relies on Monte Carlo or particle-in-cell (PIC) simulations, which become computationally expensive for large parametric studies. In this work, we present a supervised machine-learning (ML) framework for prediction of multipactor susceptibility in a two-surface planar geometry. The models are trained using high-fidelity PIC simulation generated susceptibility data and learn the relationship between operational parameters, geometry, and material-dependent secondary electron emission properties. The proposed approach enables rapid reconstruction of susceptibility charts while preserving the physical structure of multipactor growth regions.

43 PARTICLE ACCELERATORS↗

High-energy synchrotron flares powered by strongly radiative relativistic magnetic reconnection: 2D and 3D PIC simulations

ABSTRACT The time evolution of high-energy synchrotron radiation generated in a relativistic pair plasma energized by reconnection of strong magnetic fields is investigated with 2D and 3D particle-in-cell (PIC) simulations. The simulations in this 2D/3D comparison study are conducted with the radiative PIC code OSIRIS, which self-consistently accounts for the synchrotron radiation reaction on the emitting particles, and enables us to explore the effects of synchrotron cooling. Magnetic reconnection causes compression of the plasma and magnetic field deep inside magnetic islands (plasmoids), leading to an enhancement of the flaring emission, which may help explain some astrophysical gamma-ray flare observations. Although radiative cooling weakens the emission from plasmoid cores, it facilitates additional compression there, further amplifying the magnetic field B and plasma density n, and thus partially mitigating this effect. Novel simulation diagnostics utilizing 2D histograms in the n-B space are developed and used to visualize and quantify the effects of compression. The n-B histograms are observed to be bounded by relatively sharp power-law boundaries marking clear limits on compression. Theoretical explanations for some of these compression limits are developed, rooted in radiative resistivity or 3D kinking instabilities. Systematic parameter-space studies with respect to guide magnetic field, system size, and upstream magnetization are conducted and suggest that stronger compression, brighter high-energy radiation, and perhaps significant quantum electrodynamic effects such as pair production, may occur in environments with larger reconnection-region sizes and higher magnetization, particularly when magnetic field strengths approach the critical (Schwinger) field, as found in magnetar magnetospheres.

Schoeffler, K. M. (ORCID:0000000276447381)↗

Carbon sequestration of steel slag and carbonation for activating RO phase

Carbonation of Ca/Mg minerals in industrial alkaline residues is a technology to sequester CO{sub 2} and reduce its emissions to the atmosphere. In this work, BSE-EDS were used to determine the mineral phase in steel slag; compositions of RO phase were identified and simulated. The carbon sequestration of steel slag was studied, and RO phase was activated by carbonation. Result shows that the amount of CO{sub 2} sequestered in steel slag and RO phase increases as carbonation time increases. Under autoclaving condition, the hydration ratio of MgO in RO phase was 20.10%. Through carbonation, up to 58.83% of MgO in RO phase can be converted into MgCO{sub 3}, and the activation of RO phase by carbonation was manifested. The mechanical properties and volume stability of carbonated steel slag were improved, proving that the positive effect of carbonation on steel slag when applied in cement and cementitious materials.

36 MATERIALS SCIENCE↗

Shield Design for 50 kW Three-Phase Wireless Charging System

In this paper, magnetic field emissions (MFE) from a 50 kW bipolar coil-based three-phase wireless charging system (WCS) is investigated. Then, a shield design is proposed to suppress the MFE below the safety limit identified by the International Commission of Non-Ionized Radiation Protection (ICNIRP) guidelines. Bipolar coil-based three-phase (3φ) WCSs provide extremely high power-density; therefore, the 3φ WCSs are highly promising for high-power fast-wireless-charging of the electric vehicles. For the high-power EV application, it is a critical challenge to design a shield to suppress the MFE below the safety limit. The traditional aluminum shield is found ineffective for the bipolar 3φ-WCS. The proposed shield is designed with high-permeability magnetic material, i.e. ferrite, nanocrystalline material, etc. The proposed shield is simulated in finite element analysis (FEA) and the FEA results show that the proposed magnetic shield effectively suppresses the magnetic field emission below the ICNIRP limit. The generalized design of the proposed shield can be used for even higher power bipolar coil based WCSs.

Mohammad, Mostak↗

NETL Natural Gas Lifecycle Model 2020 Rev1

This is the excel-based life cycle model that contains all the parameters and Monte Carlo simulation capabilities to model the techno-regions contained in the report: Life Cycle Analysis of Natural Gas Extraction and Power Generation: U.S. 2020 Emissions Profile. This is an update to a previous version (https://edx.netl.doe.gov/dataset/netl-natural-gas-lifecycle-model) and corrects a modeling error in the post-processing natural gas composition.

Calcium Chloride↗

HD ADOPT: Heavy-Duty Vehicle Choice Model Documentation

HD ADOPT is a logit consumer vehicle choice and stock model that analyzes the Class 8 tractor market. The model projects future technology shares, fuel consumption, and greenhouse gas (GHG) emissions under input assumptions of technology progress, energy prices, and policies. ADOPT is distinguished from other vehicle choice models through inclusion of non-linear and heterogenous consumer preferences and characterization of the full range of market options rather than use of composite vehicles. In addition, ADOPT has integrated vehicle simulation capabilities that enable performance assessment and optimization of endogenous technology evolution. Optionally, the model is able to adjust this evolution to enforce compliance with fuel economy and GHG emissions regulations. Primary results include projection of technology shares and future in-use fleet energy demand, petroleum consumption, and GHG emissions. This enables analysis and comparison of future scenarios of technology improvements, economic conditions, and national policies. Recent new features for the HD modeling also enable examination of different on-board hydrogen fuel storage technologies from the lens of consumer preferences for vehicle cost and range. This report documents current ADOPT capabilities and methodologies.

33 ADVANCED PROPULSION SYSTEMS↗

Hestia-SWIFL: hourly anthropogenic fossil fuel CO2 and heat on the 2km WRF grid, version 1.1

The Hestia-SWIFL version 1.1 anthropogenic heat (AH) and fossil fuel CO2 (FFCO2) emissions data product represent emissions due to the combustion of fossil fuel and cement production within the state of Arizona from 2019 to 2022. This product was developed as part of the Southwest Urban Corridor Integrated Field Laboratory (SW-IFL) project, which aims to provide new knowledge and tools that address extreme heat, air quality, climate change and related urban environmental issues by integrating high-resolution observations, modeling, and civic engagement. The emissions are generated using a bottom-up/engineering approach and are tied to results generated by the Vulcan Project version 4, an effort to quantify space/time-resolved FFCO2 & AH emissions for the entire United States landscape. A large number of data sources are combined to best estimate the emissions at fine scales such as air quality emissions data, traffic flow data, building information, sociodemographic information, and fuel statistics. The AH product provides emissions for two emissions sources (transportation and point source emissions) in units of Watts per hour per square meter (W/m2) per year (annual files) or per hour (hourly files). The FFCO2 product provides emissions from nine individual emission sectors as well as the total, and in units of tons of carbon (tC) per grid cell per year or per hour. The output made available here places the native spatial resolution of the Hestia FFCO2 & AH emissions data product (points, lines, and polygons) into a regularized 2km x 2km grid at hourly and annual temporal resolutions, and stored in netCDF files. The exact spatial extent is defined by the ASU Weather Research Forecast (WRF) simulation grid. All data are processed using R/Python pm high-performance computing system. 2-27-2026 updates: Bugs in airport hourly profile (both AH and FFCO2) and building spatial patterns (FFCO2 only) were fixed. Hourly emissions are reprocessed for all years to reflect those changes.

54 ENVIRONMENTAL SCIENCES↗

Monte Carlo Simulation and Reconstruction: Assessment of Myocardial Perfusion Imaging of Tracer Dynamics With Cardiac Motion Due to Deformation and Respiration Using Gamma Camera With Continuous Acquisition

Purpose: Myocardial perfusion imaging (MPI) with single photon emission computed tomography (SPECT) is routinely used for stress testing in nuclear medicine. Recently, our group extended its potential going from 3D visual qualitative image analysis to 4D spatiotemporal reconstruction of dynamically acquired data to capture the time variation of the radiotracer concentration and the estimated myocardial blood flow (MBF) and coronary flow reserve (CFR). However, the quality of reconstructed image is compromised due to cardiac deformation and respiration. The work presented here develops an algorithm that reconstructs the dynamic sequence of separate respiratory and cardiac phases and evaluates the algorithm with data simulated with a Monte Carlo simulation for the continuous image acquisition and processing with a slowly rotating SPECT camera. Methods: A clinically realistic Monte Carlo (MC) simulation is developed using the 4D Extended Cardiac Torso (XCAT) digital phantom with respiratory and cardiac motion to model continuous data acquisition of dynamic cardiac SPECT with slowly rotating gamma cameras by incorporating deformation and displacement of the myocardium due to cardiac and respiratory motion. We extended our previously developed 4D maximum-likelihood expectation-maximization (MLEM) reconstruction algorithm for a data set binned from a continuous list mode (LM) simulation with cardiac and respiratory information. Our spatiotemporal image reconstruction uses splines to explicitly model the temporal change of the tracer for each cardiac and respiratory gate that delineates the myocardial spatial position as the tracer washes in and out. Unlike in a fully list-mode data acquisition and reconstruction the accumulated photons are binned over a specific but very short time interval corresponding to each cardiac and respiratory gate. Reconstruction results are presented showing the dynamics of the tracer in the myocardium as it continuously deforms. These results are then compared with the conventional 4D spatiotemporal reconstruction method that models only the temporal changes of the tracer activity. Mean Stabilized Activity (MSA), signal to noise ratio (SNR) and Bias for the myocardium activities for three different target-to-background ratios (TBRs) are evaluated. Dynamic quantitative indices such as wash-in (K1) and wash-out (k2) rates at each gate were also estimated. Results: The MSA and SNR are higher with higher TBRs while biases were improved with higher TBRs to less than 10%. The correlation between exhalation-inhalation sequence with the ground truth during respiratory cycle was excellent. Our reconstruction method showed better resolved myocardial walls during diastole to systole as compared to the ungated 4D image. Estimated values of K1 and k2 were also consistent with the ground truth. Conclusion: The continuous image acquisition for dynamic scan using conventional two-head gamma cameras can provide valuable information for MPI. Our study demonstrated the viability of using a continuous image acquisition method on a widely used clinical two-head SPECT system. Our reconstruction method showed better resolved myocardial walls during diastole to systole as compared to the ungated 4D image. Precise implementation of reconstruction algorithms, better segmentation techniques by generating images of different tissue types and background activity would improve the feasibility of the method in real clinical environment.

60 APPLIED LIFE SCIENCES↗