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At least 451 records · Page 25

Ab initio electron-phonon interactions using atomic orbital wave functions

The interaction among electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present an ab initio method that employs atomic orbital (AO) wave functions to compute the electron-phonon (e-ph) interactions in materials and interpolate the e-ph coupling matrix elements to fine Brillouin zone grids. We illustrate the numerical implementation of such AO-based e-ph calculations, and benchmark them against direct density functional theory calculations and Wannier function (WF) interpolation. The prime advantages of AOs over WFs for e-ph calculations are outlined. Since AOs are fixed basis functions associated with the atoms, they circumvent the need to generate a material-specific localized basis set with a trial-and-error approach, as is needed in WFs. Therefore, AOs are ideal to compute e-ph interactions in chemically and structurally complex materials for which WFs are challenging to generate, and are also promising for high-throughput materials discovery. Although our findings focus on AOs, the formalism we present generalizes e-ph calculations to arbitrary localized basis sets, with WFs recovered as a special case.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

An Updated Secondary Lunar Meteoroid Ejecta Model for Engineering Design

Introduction: The surface of the Moon is constantly being bombarded by a flux of meteoroids of various sizes. Impacts due to these meteoroids produce secondary ejecta material at much lower speeds but with a total mass larger than the original impactor. Details about the secondary ejecta are important for planning missions on the lunar surface. In this work, an updated ejecta model is presented called the Meteoroid Model of Secondary Ejecta (MeMoSeE), to re-place the Apollo-era ejecta model, NASA SP-8013 [1], in the SLS-SPEC 159 Design Specification for Natural Environments (DSNE) [2]. The model pro-duces secondary ejecta flux environments for a user-specified location on the lunar surface, and sorts the incoming secondary flux by angular direction and speed. Methods: MeMoSeE is separated into three parts: the inputs, the conversion step, and the integration of fluxes. Inputs to the model include the primary meteoroid fluxes and the primary near-Earth object (NEO) fluxes. Meteoroid fluxes, both asteroidal and cometary, are calculated using the Meteoroid Engineering Model (MEM3) [3] for different locations on the Moon. For each surface location, an ephemeris is generated using the JPL HORIZONS System [4] that feeds into MEM3. The NEO fluxes are approximated by the high-density population of MEM3 (i.e., only the directionality), where the speed distribution of the NEO fluxes is renormalized to match observations [5]. The regolith properties are used as defined in the DSNE [2]. The conversion step utilizes scaling laws given by Housen & Holsapple 2011 [6] to convert the primary impactor flux to the total mass of secondary ejecta. The ejecta distribution, at the point-of-impact (POI), is separated into a zenith angle and azimuthal angle distribution. The zenith angle distribution follows a beta distribution where the peak depends on the impact altitude angle and the impact azimuth [7]. We employ an ejecta azimuth distribution that is based on Rival & Mandeville 1999 [8] which focuses ejecta in the downstream direction for more oblique impacts. Finally, during the integration step, we sum secondary ejecta number fluxes at a particular region-of-interest (ROI) that originated from many POI locations over the entire surface of the Moon. We keep track of both altitude and azimuth angle bins as well as a range of speed bins, following the igloo gridding as done in MEM3 [9]. The ejecta particle size distribution and density is assumed to be the same as the lunar regolith [10, 2]. Results: The primary fluxes are computed for one Metonic cycle (19 years) for various locations over the lunar surface with a fixed orientation. Both the angular and speed distributions of the primary fluxes are dependent on the latitude and longitude. The over-all primary fluxes show a roughly 13% increase from the eastern limb to the western limb. In general, the speed distribution of the secondary fluxes span from a user-defined minimum speed to the escape speed of the Moon (2.38 km/s), roughly following a power-law relation [6]. Different parts of the speed distribution come from different primary impact locations on the Moon. The secondary ejecta is dominated by the slowest speeds, where these particles originate nearby the ROI. For speeds around 71% of the escape speed, the secondary ejecta originates from locations near the antipodal point. On the other hand, for secondary ejecta speeds that exceed roughly 90% the escape speed, the ejecta particles come from all over the lunar surface to the ROI. Comparing the secondary ejecta fluxes from MeMoSeE with NASA SP-8013 [1], there is a reduction by about 2-3 orders of magnitude for secondary ejecta particles greater than 1 µg. These estimates agree with recent findings from Bjorkman & Christiansen 2019 [11]. The secondary ejecta fluxes are also compared with the primary fluxes, where the ejecta fluxes are roughly an order of magnitude greater than the primary fluxes. References: [1] Cour-Palais, B. G., (1969) NASA SP-8013. [2] NASA SLS-SPEC-159 Rev. H (2020). [3] Moorhead, A. V., et al. (2019) JS&R, 1-17. [4] Giorgini, J. D., (2015) IAUGA, 29, 2256293. [5] Moorhead, A. V., (2020) Memo OSMA/MEO/Lunar-001. [6] Housen, K. R., and Holsapple, K. A., (2011) Icarus, 211(1), 856-875. [7] Gault, D. E., and Wedekind, J. A., (1978) L&PSCP, 9, 3843-3875. [8] Rival, M., and Mandeville, J., (1999) Space Debris, 1(1), 45-57. [9] Moorhead, A. V., (2019) MEM3 User Guide. [10] Carrier, W. D., (1973) The Moon, 6(3-4), 250-263. [11] Bjorkman, M. D. & Christiansen, E. L., (2019) ODC

impacts↗

Application of adaptive grids to fluid-flow problems with asymptotic solutions

Coordinate system selection is an important consideration in the asymptotic numerical solution of any fluid-flow or heat transfer problem. This paper uses a new technique that provides a simple way of moving the mesh points in physical space in order to reduce the error in the computed asymptotic solution relative to that obtained using a fixed mesh. Applications to fluid-flow problems are presented, including boundary layer flow and inviscid supersonic flow over cylinders, and wedges with associated detached shocks. The treatment of curved boundaries, stationary and nonstationary boundaries, and systems of PDE's is discussed. Significant error reductions are demonstrated.

Rai, M. M.↗

Methane monitoring and detection apparatus and methods

A low cost, low power, passive optical methane monitoring system for fixed-position installation at oil and gas production well pads and gathering centers is disclosed. The optical methane monitoring system disclosed can be a scannable field of view Near Infrared (NIR) filter photometer to detect and quantify methane concentration in a two dimensional or a three dimensional grid above and around a facility. A randomized fiber optic bundle is disclosed that can be used to direct the total optical power from a collection lens to two or more isolated optical channels. Band pass filters isolate a desired wavelength range for transmission measurements for the two or more channels. Also disclosed is an absorption algorithm which accounts for variable background spectral intensity as well as correcting for water vapor and overall scattering effects to measure methane concentration for a given field of view.

Lievois, John↗

Improved determination of the atmospheric parameters of the pulsating sdB star Feige 48

As part of a multifaceted effort to better exploit the asteroseismological potential of the pulsating sdB star Feige 48, we present an improved spectroscopic analysis of that star based on new grids of NLTE, fully line-blanketed model atmospheres. To that end, we gathered four high signal-to-noise ratio time-averaged optical spectra of varying spectral resolutions from 1.0 Å to 8.7 Å, and we made use of the results of four independent studies to fix the abundances of the most important metals in the atmosphere of Feige 48. The mean atmospheric parameters we obtained from our four spectra of Feige 48 are: T {sub eff} = 29,850 ± 60 K, log g = 5.46 ± 0.01, and log N(He)/N(H) = –2.88 ± 0.02. We also modeled, for the first time, the He II line at 1640 Å from the STIS archive spectrum of the star, and with this line we found an effective temperature and a surface gravity that match well with the values obtained with the optical data. With some fine tuning of the abundances of the metals visible in the optical domain, we were able to achieve a very good agreement between our best available spectrum and our best-fitting synthetic one. Our derived atmospheric parameters for Feige 48 are in rather good agreement with previous estimates based on less sophisticated models. This underlines the relatively small effects of the NLTE approach combined with line blanketing in the atmosphere of this particular star, implying that the current estimates of the atmospheric parameters of Feige 48 are reliable and secure.

79 ASTRONOMY AND ASTROPHYSICS↗

Techno-Economic and Deployment Analysis of Fossil Fuel-Based Power Generation with Integrated Energy Storage

Most existing coal-fired power plants were designed for sustained operation at full load to maximize efficiency, reliability, and revenues. Depending on plant type and design, these plants can adjust output within a fixed range in response to plant or market conditions. The need for flexibility driven by increased penetration of variable and non-dispatchable power generation such as wind and solar is shifting traditional mission profile of thermoelectric power plants in three ways: more frequent shutdowns when market or grid conditions warrant, more aggressive load ramp rates (rate of output change), and lower minimum sustainable load, which provides a wider operating range and helps avoid costly plant shutdowns. The recent studies have shown that flexibility of a coal-fired power plant can be improved by the energy storage. The objective of this project was to analyze a set of energy storage options (technologies) and determine their impact on flexibility and economics of a representative coal-fired power plant. The effect of five Energy Storage Systems (ESSs) integrated with a coal power plant on plant flexibility and economics was investigated in this study. The results obtained in this project and presented in this report showed that ESS integrated with a thermal power plant improves plant flexibility and participation in the Energy and Ancillary Services markets and also improves plant financial performance.

20 FOSSIL-FUELED POWER PLANTS↗

Floating Offshore WTG Integrated Load Analysis & Optimization Employing a Tuned Mass Damper

Floating offshore wind turbines (FOWTs) present complex design challenges due to the coupled dynamics of the platform motion, mooring system, and turbine control systems, in response to wind and wave loading. This can lead to higher extreme and fatigue loads than a comparable fixed bottom or onshore system. Previous research[1] has shown the potential to reduced extreme and fatigue loads on FOWT using tuned mass dampers (TMD) for structural control. This project aims to reduce maximum loads using passive TMDs located at the tower top during extreme storm events, when grid supplied power for other controls systems may not be available. The Alstom Haliade 6MW wind turbine is modelled on the Glosten Pelastar tension-leg platform (TLP). The primary objectives of this project are to provide a preliminary assessment of the load reduction potential of passive TMDs on real wind turbine and TLP designs.

17 WIND ENERGY↗

A petascale direct numerical simulation study of the modelling of flame wrinkling for large-eddy simulations in intense turbulence

A new set of petascale direct numerical simulations (DNS) modelling lean hydrogen combustion with detailed chemistry in a temporally evolving slot-jet configuration is presented as a database for the development and validation of models for premixed turbulent combustion. The jet Reynolds number is 10,000, requiring grid numbers up to nearly seven billion, which was achieved by computation on 120,000 processor cores. In contrast to many prior DNS studies, a mean shear exists that drives strong turbulent mixing within the flame structure. Three cases are simulated with different Damköhler numbers, while Reynolds number is held fixed. Basic statistics are presented showing that integrated burning rates up to approximately six times the laminar burning rate are obtained. It is shown that increased flame surface area accounts for most of the enhanced burning while increases in the burning rate per unit area also play an important contribution. The database is then used to assess a new model of flame wrinkling intended for large-eddy simulations (LES). The approach draws on concepts from fractal geometry, requiring the modelling of an inner cut-off scale representing the smallest scale of flame wrinkling, and the fractal dimension controlling the resolution dependence of the unresolved flame surface area. In contrast to previous modelling, it is argued that the inner cut-off should be filter-size invariant in an inertial range. Then, dimensional and physical reasoning together with Damköhler’s limiting scaling laws for the turbulent flame speed are used to infer the cut-off and fractal dimension in limiting regimes. Two methods of determining the fractal dimension are proposed: a static, algebraic expression or a dynamic approach exploiting a Germano-type identity. Finally the model is compared against the DNS in a priori tests and is found to give excellent results, quantitatively capturing the trends with time, space, filter size and Damköhler number.

Energy & Fuels↗

Energy Storage Improves Power Plant Flexibility and Economic Performance

Most existing coal-fired power plants were designed for sustained operation at full load to maximize efficiency, reliability, and revenue, as well as to operate air pollution control devices at design conditions. Depending on plant type and design, these plants can adjust output within a fixed range in response to plant operating or market conditions. The need for flexibility driven by increased penetration of variable and non-dispatchable power generation, such as wind and solar, is shifting the traditional mission profile of thermoelectric power plants in three ways: more frequent shutdowns when market or grid conditions warrant, more aggressive load ramp rates (rate of output change), and a lower minimum sustainable load, which provides a wider operating range and helps avoid costly plant shutdowns. Recent studies have shown that the flexibility of a coal-fired power plant can be improved by energy storage. The objective of this work was to analyze a set of energy storage options and determine their impact on the flexibility and economics of a representative coal-fired power plant. The effect of three energy storage systems integrated with a coal power plant on plant flexibility and economics was investigated. The results obtained in this project show that energy storage systems integrated with a thermal power plant improve plant flexibility and participation in the energy and ancillary services markets, which improves plant financial performance.

20 FOSSIL-FUELED POWER PLANTS↗

T-cell triggering thresholds are modulated by the number of antigen within individual T-cell receptor clusters

T cells react to extremely small numbers of activating agonist peptides. Spatial organization of T-cell receptors (TCR) and their peptide-major histocompatibility complex (pMHC) ligands into microclusters is correlated with T-cell activation. In this study, we have designed an experimental strategy that enables control over the number of agonist peptides per TCR cluster, without altering the total number engaged by the cell. Supported membranes, partitioned with grids of barriers to lateral mobility, provide an effective way of limiting the total number of pMHC ligands that may be assembled within a single TCR cluster. Observations directly reveal that restriction of pMHC content within individual TCR clusters can decrease T-cell sensitivity for triggering initial calcium flux at fixed total pMHC density. Further analysis suggests that triggering thresholds are determined by the number of activating ligands available to individual TCR clusters, not by the total number encountered by the cell. Results from a series of experiments in which the overall agonist density and the maximum number of agonist per TCR cluster are independently varied in primary T cells indicate that the most probable minimal triggering unit for calcium signaling is at least four pMHC in a single cluster for this system. In conclusion, this threshold is unchanged by inclusion of coagonist pMHC, but costimulation of CD28 by CD80 can modulate the threshold lower.

59 BASIC BIOLOGICAL SCIENCES↗

Adaptive bandwidth management for entanglement distribution in quantum networks

Flexible grid wavelength division multiplexing is a powerful tool in lightwave communications to maximize spectral efficiency. In the emerging field of quantum networking, the need for effective resource provisioning is particularly acute, given the generally lower power levels, higher sensitivity to loss, and inapplicability of optical detection and retransmission. In this letter, we leverage flex grid technology to demonstrate reconfigurable distribution of quantum entanglement in a four-user tabletop network. By adaptively partitioning bandwidth with a single wavelength-selective switch, we successfully equalize two-party coincidence rates that initially differ by over two orders of magnitude. Our scalable approach introduces loss that is fixed with the number of users, offering a practical path for the establishment and management of quality-of-service guarantees in large quantum networks.

42 ENGINEERING↗

PopGNN: Graph Neural Network-Based Flexible Future Population Forecasting Model

Accurate population forecasts is important to plan critical infrastructure and services, from housing and education to healthcare and transport. However, traditional population prediction studies have only employed traditional machine learning models limited to capture complex spatial interdependencies and patterns. Althogh recently computer vision-based framework was introduced with with promising accuracy, it has critical limitations for real-world planning applications: it function only at fixed spatial resolutions, restricting their use in diverse boundaries such as census tracts, neighborhoods, or administrative zones. Therefore, this study suggests a Graph Neural Network (GNN)-based population prediction framework, called PopGNN. This model recorded remarkable performance compared with state-of-the-art models and traditional baseline models in the grid and administrative boundaries. Furthermore, our framework achieved comparable predictive accuracy to a computer vision-based model in both the South Korea and Tennessee case studies. Consequently, this study is valuable in that a single model can provide accurate population forecasts that address diverse planning demands, ranging from granular grid-level estimates for precise service allocation and facility location planning to aggregate administrative-level forecasts for macro-scale regional policy and resource distribution.

97 MATHEMATICS AND COMPUTING↗

An upwind-biased, point-implicit relaxation algorithm for viscous, compressible perfect-gas flows

An upwind-biased, point-implicit relaxation algorithm for obtaining the numerical solution to the governing equations for three-dimensional, viscous, compressible, perfect-gas flows is described. The algorithm is derived using a finite-volume formulation in which the inviscid components of flux across cell walls are described with Roe's averaging and Harten's entropy fix with second-order corrections based on Yee's Symmetric Total Variation Diminishing scheme. Viscous terms are discretized using central differences. The relaxation strategy is well suited for computers employing either vector or parallel architectures. It is also well suited to the numerical solution of the governing equations on unstructured grids. Because of the point-implicit relaxation strategy, the algorithm remains stable at large Courant numbers without the necessity of solving large, block tri-diagonal systems. Convergence rates and grid refinement studies are conducted for Mach 5 flow through an inlet with a 10 deg compression ramp and Mach 14 flow over a 15 deg ramp. Predictions for pressure distributions, surface heating, and aerodynamics coefficients compare well with experiment data for Mach 10 flow over a blunt body.

Gnoffo, Peter A.↗

Dynamic overset CFD simulations of wind turbine aerodynamics

Simulations of the National Renewable Energy Laboratory (NREL) phase VI wind turbine using dynamic overset grid technology are presented. The simulations are performed in an inertial frame of reference with the rotor consisting of the blades and hub. The geometries of the tower and nacelle are approximate but included in the computation. Computations of the effect of wind speed (5, 10, 15 and 25 m/s) at a fixed blade pitch angle of 3° with constant rotational speed using unsteady Reynolds-Averaged Navier–Stokes (RANS) and Detached Eddy Simulation (DES) turbulence models, both showing little difference in the averaged forces and moments. However, significant improvements in the transient response are seen when using DES. The effect of angle of attack is evaluated by dynamically changing the pitch from -15° to 40° at constant wind speed of 15 m/s. Extensive comparison against experimental results, including total power and thrust, sectional performance of normal force coefficient and local pressure coefficient, shows consistently good predictions. The methodology shows a promise for more complex computations including active turbine control by varying the pitch angle and fluid-structure interaction.

Energy & Fuels↗

SU-E-T-519: Investigation of the CyberKnife MultiPlan Monte Carlo Dose Calculation Using EBT3 Film Absolute Dosimetry for Delivery in a Heterogeneous Thorax Phantom

Purpose To characterize the Cyberknife (CK) robotic system’s dosimetric accuracy of the delivery of MultiPlan’s Monte Carlo dose calculations using EBT3 radiochromic film inserted in a thorax phantom. Methods The CIRS XSight Lung Tracking (XLT) Phantom (model 10823) was used in this study with custom cut EBT3 film inserted in the horizontal (coronal) plane inside the lung tissue equivalent phantom. CK MultiPlan v3.5.3 with Monte Carlo dose calculation algorithm (1.5 mm grid size, 2% statistical uncertainty) was used to calculate a clinical plan for a 25-mm lung tumor lesion, as contoured by the physician, and then imported onto the XLT phantom CT. Using the same film batch, the net OD to dose calibration curve was obtained using CK with the 60 mm fixed cone by delivering 0– 800 cGy. The test films (n=3) were irradiated using 325 cGy to the prescription point. Films were scanned 48 hours after irradiation using an Epson v700 scanner (48 bits color scan, extracted red channel only, 96 dpi). Percent absolute dose and relative isodose distribution difference relative to the planned dose were quantified using an in-house QA software program. Multiplan Monte Carlo dose calculation was validated using RCF dosimetry (EBT3) and gamma index criteria of 3%/3mm and 2%/2mm for absolute dose and relative isodose distribution measurement comparisons. Results EBT3 film measurements of the patient plans calculated with Monte Carlo in MultiPlan resulted in an absolute dose passing rate of 99.6±0.4% for the Gamma Index of 3%/3mm, 10% dose threshold, and 95.6±4.4% for 2%/2mm, 10% threshold criteria. The measured central axis absolute dose was within 1.2% (329.0±2.5 cGy) of the Monte Carlo planned dose (325.0±6.5 cGy) for that same point. Conclusion MultiPlan’s Monte Carlo dose calculation was validated using the EBT3 film absolute dosimetry for delivery in a heterogeneous thorax phantom.

60 APPLIED LIFE SCIENCES↗

An Accelerated Clip Algorithm for Unstructured Meshes: A Batch-Driven Approach

The clip technique is a popular method for visualizing complex structures and phenomena within 3D unstructured meshes. Meshes can be clipped by specifying a scalar isovalue to produce an output unstructured mesh with its external surface as the isovalue. Similar to isocontouring, the clipping process relies on scalar data associated with the mesh points, including scalar data generated by implicit functions such as planes, boxes, and spheres, which facilitates the visualization of results interior to the grid. In this paper, we introduce a novel batch-driven parallel algorithm based on a sequential clip algorithm designed for high-quality results in partial volume extraction. Our algorithm comprises five passes, each progressively processing data to generate the resulting clipped unstructured mesh. The novelty lies in the use of fixed-size batches of points and cells, which enable rapid workload trimming and parallel processing, leading to a significantly improved memory footprint and run-time performance compared to the original version. On a 32-core CPU, the proposed batch-driven parallel algorithm demonstrates a run-time speed-up of up to 32.6x and a memory footprint reduction of up to 4.37x compared to the existing sequential algorithm. The software is currently available under an open-source license in the VTK visualization system.

Tsalikis, Spiros↗

Energy and particle balance during plasma detachment in a long-leg divertor configuration

Abstract Comprehensive studies of energy and particle balances in the transition to plasma detachment in an alternative divertor configuration with long outer legs are shown. Numerical simulations are performed with the 2D code suite SOLPS 4.3, using a disconnected double null grid with narrow, tightly baffled long poloidal leg divertors at the outer lower target and outer upper target. A particle count scan is performed using the ‘closed gas box’ model, where the tunable parameter in the simulations is the total number of deuterium particles in the simulation space and all other parameters are held fixed, including a constant input power and trace neon impurity radiation, to assess the physics of the transition to detachment in the system as the particle count increases. Three main aspects of the physics of divertor detachment are addressed: the criteria for the local onset of divertor detachment in each of the divertors, the distribution of heat flux and other plasma parameters between the four divertors as each divertor transitions to detachment, and the role of perpendicular transport in the transition to the detached regime. A synergistic mechanism by which the cross-field transport is reduced by factors associated with the onset of plasma recombination effects is identified. These results are compared to the existing understanding of the physics of the transition to plasma detachment in standard divertors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Short-Lived Intermediate in the N2O Generation by P450 NO Reductase Captured by Time-Resolved IR Spectroscopy and XFEL Crystallography

Diffraction images were collected using an MX300-HS CCD detector. For each cryoloop, 2D raster scan with 50 μm step in each direction was performed twice. In the second pass, the raster-scan grid was shifted 25 μm in each direction. In cheetah directory, - {puck_name}/{pin_id}_hits.h5 correspond to the first scan, and - {puck_name}/{pin_id}-2_hits.h5 correspond to the second scan.

BL3↗