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At least 217 records · Page 12

Utilizing IBM Spectrum LSF Simulator to Understand the Impacts of Adding AI Workloads to Capability Supercomputing

Machine Learning and Artificial Intelligence has been identified as an emerging priority science area within the Department of Energy. Large scale accelerator based supercomputers like Summit, while traditionally employed for modeling and simulation, provide architectures that are suitable for accelerating the ML/AI workloads at scale. With the release of Summit in 2018, there was an increase in the number of ML/AI based projects seeking time on the machine. It quickly became apparent that the allocations and job runtimes for this workload deviated from traditional large scale modeling and simulation. Accommodating this new workload requires understanding the impacts to traditional large scale modeling and simulation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

SU-F-BRB-07: A Plan Comparison Tool to Ensure Robustness and Deliverability in Online-Adaptive Radiotherapy

Purpose: To develop a plan comparison tool that will ensure robustness and deliverability through analysis of baseline and online-adaptive radiotherapy plans using similarity metrics. Methods: The ViewRay MRIdian treatment planning system allows export of a plan file that contains plan and delivery information. A software tool was developed to read and compare two plans, providing information and metrics to assess their similarity. In addition to performing direct comparisons (e.g. demographics, ROI volumes, number of segments, total beam-on time), the tool computes and presents histograms of derived metrics (e.g. step-and-shoot segment field sizes, segment average leaf gaps). Such metrics were investigated for their ability to predict that an online-adapted plan reasonably similar to a baseline plan where deliverability has already been established. Results: In the realm of online-adaptive planning, comparing ROI volumes offers a sanity check to verify observations found during contouring. Beyond ROI analysis, it has been found that simply editing contours and re-optimizing to adapt treatment can produce a delivery that is substantially different than the baseline plan (e.g. number of segments increased by 31%), with no changes in optimization parameters and only minor changes in anatomy. Currently the tool can quickly identify large omissions or deviations from baseline expectations. As our online-adaptive patient population increases, we will continue to develop and refine quantitative acceptance criteria for adapted plans and relate them historical delivery QA measurements. Conclusion: The plan comparison tool is in clinical use and reports a wide range of comparison metrics, illustrating key differences between two plans. This independent check is accomplished in seconds and can be performed in parallel to other tasks in the online-adaptive workflow. Current use prevents large planning or delivery errors from occurring, and ongoing refinements will lead to increased assurance of plan quality.

60 APPLIED LIFE SCIENCES↗

rascalc : a jackknife approach to estimating single- and multitracer galaxy covariance matrices

ABSTRACT To make use of clustering statistics from large cosmological surveys, accurate and precise covariance matrices are needed. We present a new code to estimate large-scale galaxy two-point correlation function (2PCF) covariances in arbitrary survey geometries that, due to new sampling techniques, runs ∼104 times faster than previous codes, computing finely binned covariance matrices with negligible noise in less than 100 CPU-hours. As in previous works, non-Gaussianity is approximated via a small rescaling of shot noise in the theoretical model, calibrated by comparing jackknife survey covariances to an associated jackknife model. The flexible code, rascalc, has been publicly released, and automatically takes care of all necessary pre- and post-processing, requiring only a single input data set (without a prior 2PCF model). Deviations between large-scale model covariances from a mock survey and those from a large suite of mocks are found to be indistinguishable from noise. In addition, the choice of input mock is shown to be irrelevant for desired noise levels below ∼105 mocks. Coupled with its generalization to multitracer data sets, this shows the algorithm to be an excellent tool for analysis, reducing the need for large numbers of mock simulations to be computed.

79 ASTRONOMY AND ASTROPHYSICS↗

Airborne flux measurements of methane and volatile organic compounds over the Haynesville and Marcellus shale gas production regions

Emissions of methane (CH4) and volatile organic compounds (VOCs) from oil and gas production may have large impacts on air quality and climate change. Methane and VOCs were measured over the Haynesville and Marcellus shale gas plays on board the National Center for Atmospheric Research C-130 and NOAA WP-3D research aircraft in June–July of 2013. We used an eddy covariance technique to measure in situ fluxes of CH4 and benzene from both C-130 flights with high-resolution data (10?Hz) and WP-3D flights with low-resolution data (1?Hz). Correlation (R?=?0.65) between CH4 and benzene fluxes was observed when flying over shale gas operations, and the enhancement ratio of fluxes was consistent with the corresponding concentration observations. Fluxes calculated by the eddy covariance method show agreement with a mass balance approach within their combined uncertainties. In general, CH4 fluxes in the shale gas regions follow a lognormal distribution, with some deviations for relatively large fluxes (>10?µg?m-2?s-1). Statistical analysis of the fluxes shows that a small number of facilities (i.e., ~10%) are responsible for up to ~40% of the total CH4 emissions in the two regions. We show that the airborne eddy covariance method can also be applied in some circumstances when meteorological conditions do not favor application of the mass balance method. We suggest that the airborne eddy covariance method is a reliable alternative and complementary analysis method to estimate emissions from oil and gas extraction.

Yuan, Bin↗

Modeling of dielectric function in plasmonic quantum dot nanolaser

In this work we present a model of the dielectric function in plasmonic quantum dot (QD) nanolaser. A metal/semiconductor/metal structure was considered to attain plasmonic nanocavity with active region containing: QD, wetting layer and barrier. The dielectric function was calculated for both metal (Ag) and QD structure. The propagation constant of surface plasmon polariton (SPP) at the interface of Ag/InAs-QD structure was calculated and the dispersion relation of the plasmonic QD structure was evaluated. For frequencies far from plasma one, the gap between real and imaginary parts was large and a deviation from linear relation was obvious. The SPP field was strongly localized at the interface due to the effect of zero-dimensional QD structure which has application in the super-resolution and best sensitivity in optical imaging. Results of propagation length of SPP (L{sub spp}) also support this. According to the L{sub spp} results, the damping in the SPP energy was low in the Ag/InAs-QD compared to that in the Ag/air interface. The obtained results are in the range of experimental ones.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Probing the Dissociation of Protein Complexes by Means of Gas-Phase H/D Exchange Mass Spectrometry

Gas-phase hydrogen/deuterium exchange measured by mass spectrometry (gas-phase HDX-MS) is a fast method to probe the conformation of protein ions. The use of gas-phase HDX-MS to investigate the structure and interactions of protein complexes is however mostly unharnessed. Ionizing proteins under conditions that maximize preservation of their native structure (native MS) enables the study of solution-like conformation for milliseconds after electrospray ionization (ESI), which enables the use of ND{sub 3}-gas inside the mass spectrometer to rapidly deuterate heteroatom-bound non-amide hydrogens. Here, we explored the utility of gas-phase HDX-MS to examine protein-protein complexes and inform on their binding surface and the structural consequences of gas-phase dissociation. Protein complexes ranging from 24 kDa dimers to 395 kDa 24mers were analyzed by gas-phase HDX-MS with subsequent collision-induced dissociation (CID). The number of exchangeable sites involved in complex formation could, therefore, be estimated. For instance, dimers of cytochrome c or α-lactalbumin incorporated less deuterium/subunit than their unbound monomer counterparts, providing a measure of the number of heteroatom-bound side-chain hydrogens involved in complex formation. We furthermore studied if asymmetric charge-partitioning upon dissociation of protein complexes caused intermolecular H/D migration. In larger multimeric protein complexes, the dissociated monomer showed a significant increase in deuterium. This indicates that intermolecular H/D migration occurs as part of the asymmetric partitioning of charge during CID. We discuss several models that may explain this increase deuterium content and find that a model where only deuterium involved in migrating charge can account for most of the deuterium enrichment observed on the ejected monomer. In summary, the deuterium content of the ejected subunit can be used to estimate that of the intact complex with deviations observed for large complexes accounted for by charge migration. .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Entropy-Tailored Fast-Charging Sodium Layered Cathodes

O3-type layered transition metal (TM) oxides are widely used as cathode materials for Na-ion batteries due to their high energy density potential, enabled by the state of charge (SoC)-dependent transition from octahedral (O-type) to prismatic (P-type) structures during Na-ion (de)sodiation. However, the O–P transition is often criticized for compromising the Na-ion mobility and limiting the cycle life. Herein, we reveal the intrinsic correlation between O–P transitions, oxygen behaviors, and Na-ion kinetics. We demonstrate that a compositionally versatile, entropy-tailored approach can promote preferred transitions (characterized by large lattice parameter deviations in the O-type region and rapid O–P biphasic reactions), enhancing Na-ion migration, as revealed by in situ high-energy synchrotron X-ray diffraction (HEXRD). Additionally, irreversible oxygen loss at high SoC is effectively mitigated, while TM migration and surface reconstruction are greatly suppressed, further accelerating Na-ion transport and stabilizing the structure, as confirmed by X-ray absorption spectroscopy (XAS) and theoretical analyses. The result is an exceptionally high rate capability of 88.7 mAh g –1 at 20 C (2.4 A g –1 ) with a superior normalized retention of 72.6%, accompanied by a prolonged lifetime with 74.3% retention after 1000 cycles. In conclusion, this work advances the understanding of the chemistry–property relationships in O3-type layered cathodes and broadens the prospects for fabricating high-power-density electrodes.

36 MATERIALS SCIENCE↗

Effect of kinetic energy on the doping efficiency of cesium cations into superfluid helium droplets

We present an experimental investigation of the effect of kinetic energy on the ion doping efficiency of superfluid helium droplets using cesium cations from a thermionic emission source. The kinetic energy of Cs{sup +} is controlled by the bias voltage of a collection grid collinearly arranged with the droplet beam. Efficient doping from ions with kinetic energies from 20 eV up to 480 V has been observed in different sized helium droplets. The relative ion doping efficiency is determined by both the kinetic energy of the ions and the average size of the droplet beam. At a fixed source temperature, the number of doped droplets increases with increasing grid voltage, while the relative ion doping efficiency decreases. This result implies that not all ions are captured upon encountering with a sufficiently large droplet, a deviation from the near unity doping efficiency for closed shell neutral molecules. We propose that this drop in ion doping efficiency with kinetic energy is related to the limited deceleration rate inside a helium droplet. When the source temperature changes from 14 K to 17 K, the relative ion doping efficiency decreases rapidly, perhaps due to the lack of viable sized droplets. The size distribution of the Cs{sup +}-doped droplet beam can be measured by deflection and by energy filtering. The observed doped droplet size is about 5 × 10{sup 6} helium atoms when the source temperature is between 14 K and 17 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Beyond universal behavior in the one-dimensional chain with random nearest-neighbor hopping

Here, we study the one-dimensional nearest-neighbor tight-binding model of electrons with independently distributed random hopping and no on-site potential (i.e., off-diagonal disorder with particle-hole symmetry, leading to sublattice symmetry, for each realization). For nonsingular distributions of the hopping, it is known that the model exhibits a universal, singular behavior of the density of states $ρ(E) ~ 1/|E\: \text{ln}^3 |E||$ and of the localization length $ξ(E) ~ |\text{ln}|E||$, near the band center $\textit{E}$ = 0 . (This singular behavior is also applicable to random $\textit{XY}$ and Heisenberg spin chains; it was first obtained by Dyson for a specific random harmonic oscillator chain.) Simultaneously, the state at$\textit{E}$ = 0 shows a universal, subexponential decay at large distances $\sim \text{exp}[–\sqrt{r/r_0}]$. In this study, we consider singular, but normalizable, distributions of hopping, whose behavior at small $\textit{t}$ is of the form $\sim 1/[t \text{ln}^{λ+1}(1/t)]$, characterized by a single, continuously tunable parameter λ > 0. We find, using a combination of analytic and numerical methods, that while the universal result applies for λ > 2, it no longer holds in the interval 0 < λ < 2. In particular, we find that the form of the density of states singularity is enhanced (relative to the Dyson result) in a continuous manner depending on the nonuniversal parameter λ; simultaneously, the localization length shows a less divergent form at low energies and ceases to diverge below λ = 1. For λ < 2, the fall-off of the $\textit{E}$ = 0 state at large distances also deviates from the universal result and is of the form $\sim\text{exp}[–(r/r_0)^{1/λ}]$ , which decays faster than an exponential for λ < 1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

SUSY in silico: Numerical D-brane bound state spectroscopy

We numerically construct here the supersymmetric and non-supersymmetric wave functions of an $\mathcal{N}=4$ quiver quantum mechanics with two Abelian nodes and a single arrow. This model captures the dynamics of a pair of wrapped D-branes interacting via a single light string mode. A dimensionless parameter ${\nu}$, which is inversely proportional to the Fayet-Iliopoulos parameter, controls whether the bulk of the wave functions are supported on the Higgs branch or the Coulomb branch. We demonstrate how the supersymmetric and excited states morph as ${\nu}$ is tuned. We also numerically compute the energy gap between the ground state and the first excited states as a function of ${\nu}$. An expression for the gap, computed on the Coulomb branch, matches nicely with our numerics at large ${\nu}$ but deviates at small ${\nu}$ where the Higgs branch becomes the relevant description of the physics. In the appendix, we provide the Schrödinger equations fully reduced via symmetries which, in principle, allow for the numerical determination of the entire spectrum at any point in moduli space. For the ground states, this numerical determination of the spectrum can be thought of as the first in silico check of various Witten index calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Spin Hall effect of radiofrequency waves in magnetized plasmas

In inhomogeneous media, electromagnetic-wave rays deviate from the trajectories predicted by the leading-order geometrical optics. This effect, called the spin Hall effect of light, is typically neglected in ray-tracing codes used for modeling waves in plasmas. Here, we demonstrate that the spin Hall effect can be significant for radiofrequency waves in toroidal magnetized plasmas whose parameters are in the ballpark of those used in fusion experiments. For example, an electron-cyclotron wave beam can deviate by as large as 10 wavelengths (~ 0.1 m) relative to the lowest-order ray trajectory in the poloidal direction. Finally, we calculate this displacement using gauge-invariant ray equations of extended geometrical optics, and we also compare our theoretical predictions with full-wave simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Orbital-motion-limited theory of dust charging and plasma response

The foundational theory for dusty plasmas is the dust charging theory that provides the dust potential and charge arising from the dust interaction with a plasma. The most widely used dust charging theory for negatively charged dust particles is the so-called orbital motion limited (OML) theory, which predicts the dust potential and heat collection accurately for a variety of applications, but was previously found to be incapable of evaluating the dust charge and plasma response in any situation. Here, we report a revised OML formulation that is able to predict the plasma response and hence the dust charge. Numerical solutions of the new OML model show that the widely used Whipple approximation of dust charge-potential relationship agrees with OML theory in the limit of small dust radius compared with plasma Debye length, but incurs large (order-unity) deviation from the OML prediction when the dust size becomes comparable with or larger than plasma Debye length. This latter case is expected for the important application of dust particles in a tokamak plasma.

Tang, Xian-Zhu↗

Droplet size distributions in turbulent clouds: experimental evaluation of theoretical distributions

Precipitation efficiency and optical properties of clouds, both central to determining Earth's weather and climate, depend on the size distribution of cloud particles. Here in this paper, theoretical expressions for cloud droplet size distribution shape are evaluated using measurements from controlled experiments in a convective-cloud chamber. The experiments are a unique opportunity to constrain theory because they are in steady-state and because the initial and boundary conditions are well characterized compared to typical atmospheric measurements. Three theoretical distributions obtained from a Langevin drift-diffusion approach to cloud formation via stochastic condensation are tested: (a) stochastic condensation with a constant removal time-scale; (b) stochastic condensation with a size-dependent removal time-scale; (c) droplet growth in a fixed supersaturation condition and with size-dependent removal. In addition, a similar Weibull distribution that can be obtained from the drift-diffusion approach, as well as from mechanism-independent probabilistic arguments (e.g., maximum entropy), is tested as a fourth hypothesis. Statistical techniques such as the χ2 test, sum of squared errors of prediction, and residual analysis are employed to judge relative success or failure of the theoretical distributions to describe the experimental data. An extensive set of cloud droplet size distributions are measured under different aerosol injection rates. Five different aerosol injection rates are run both for size-selected aerosol particles, and six aerosol injection rates are run for broad-distribution, polydisperse aerosol particles. In relative comparison, the most favourable comparison to the measurements is the expression for stochastic condensation with size-dependent droplet removal rate. However, even this optimal distribution breaks down for broad aerosol size distributions, primarily due to deviations from the measured large-droplet tail. Lastly, a possible explanation for the deviation is the Ostwald ripening effect coupled with deactivation/activation in polluted cloud conditions.

54 ENVIRONMENTAL SCIENCES↗

Parotid Glands Dose–Effect Relationships Based on Their Actually Delivered Doses: Implications for Adaptive Replanning in Radiation Therapy of Head-and-Neck Cancer

Purpose: Doses actually delivered to the parotid glands during radiation therapy often exceed planned doses. We hypothesized that the delivered doses correlate better with parotid salivary output than the planned doses, used in all previous studies, and that determining these correlations will help make decisions regarding adaptive radiation therapy (ART) aimed at reducing the delivered doses. Methods and Materials: In this prospective study, oropharyngeal cancer patients treated definitively with chemoirradiation underwent daily cone-beam computed tomography (CBCT) with clinical setup alignment based on the C2 posterior edge. Parotid glands in the CBCTs were aligned by deformable registration to calculate cumulative delivered doses. Stimulated salivary flow rates were measured separately from each parotid gland pretherapy and periodically posttherapy. Results: Thirty-six parotid glands of 18 patients were analyzed. Average mean planned doses was 32 Gy, and differences from planned to delivered mean gland doses were −4.9 to +8.4 Gy, median difference +2.2 Gy in glands in which delivered doses increased relative to planned. Both planned and delivered mean doses were significantly correlated with posttreatment salivary outputs at almost all posttherapy time points, without statistically significant differences in the correlations. Large dispersions (on average, SD 3.6 Gy) characterized the dose–effect relationships for both. The differences between the cumulative delivered doses and planned doses were evident at first fraction (r=.92, P<.0001) because of complex setup deviations (eg, rotations and neck articulations), uncorrected by the translational clinical alignments. Conclusions: After daily translational setup corrections, differences between planned and delivered doses in most glands were small relative to the SDs of the dose–saliva data, suggesting that ART is not likely to gain measurable salivary output improvement in most cases. These differences were observed at first treatment, indicating potential benefit for more complex setup corrections or adaptive interventions in the minority of patients with large deviations detected early by CBCT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Observational signatures of modified gravity on ultra-large scales

Extremely large surveys with future experiments like Euclid and the SKA will soon allow us to access perturbation modes close to the Hubble scale, with wavenumbers k∼H. If a modified gravity (MG) theory is responsible for cosmic acceleration, then the Hubble scale is a natural regime for deviations from General Relativity (GR) to become manifest. However, the majority of studies to date have concentrated on the consequences of alternative gravity theories for the subhorizon, quasi-static regime. In this paper, we investigate how modifications to the gravitational field equations affect perturbations around the Hubble scale. We choose functional forms to represent the generic scale-dependent behavior of gravity theories that modify GR at long wavelengths, and study the resulting deviations of ultra-large-scale relativistic observables from their GR behavior. We find that these are small unless modifications to the field equations are drastic. The angular dependence and redshift evolution of the deviations is highly parameterization- and survey-dependent, however, and so they are possibly a rich source of MG phenomenology if they can be measured.

79 ASTRONOMY AND ASTROPHYSICS↗

Scale-Dependent Bedform Migration and Deformation in the Physical and Spectral Domains

Multi-scale bathymetries observed in laboratory channels and natural rivers have posed several challenges to the description of bedform geometry and kinematics. To better quantify scale-dependent migration velocity, high resolution spatio-temporal bed evolution data are analyzed using three independent methods: (i) a bedform tracking method that identifies individual bedforms in longitudinal bed elevation profiles, (ii) a cross-correlation based, image matching technique in consecutive bathymetry scans similar to Particle Image Velocimetry, and (iii) two-dimensional frequency-wavenumber spectra marking a dispersion relation between bedform period and length, allowing estimation of Fourier-based, scale-dependent migration velocities. The comparative studies show that the spectral and bedform tracking methods present small differences in the migration velocity of medium-large bedforms. However, significant deviations occur in the small bedforms, mostly due to bedform sheltering or amplified exposure to the flow, which also contribute to their enhanced scale-dependent deformation. The analysis also shows that some form of scale separation is needed to extract the large and slowly migrating bedforms as they are masked by secondary features when several bedform orders coexist. Bathymetric Image Velocimetry reasonably estimates the averaged migration velocity and exhibits potential to study relations between spanwise bed surface velocity and local bedform kinematics.

58 GEOSCIENCES↗

Techno-economic analysis of advanced small modular nuclear reactors

Here, small modular nuclear reactors (SMRs) represent a robust opportunity to develop low-carbon and reliable power with the potential to meet cost parity with conventional power systems. This study presents a detailed, bottom-up economic evaluation of a 12 × 77 MW e (924 MW e total) light-water SMR (LW-SMR) plant, a 4 × 262 MW e (1,048 MW e ) gas-cooled SMR (GC-SMR) plant, and a 5 × 200 MW e (1,000 MW e total) molten salt SMR (MS-SMR) plant. Cost estimates are derived from equipment costs, labor hours, material inputs, and process-engineering models. The advanced SMRs are compared to natural gas combined cycle plants with and without post-combustion carbon capture and a conventional large nuclear reactor. Overnight capital cost (OCC) and levelized cost of energy (LCOE) estimates are developed. The OCC of the LW-SMR, GC-SMR, and MS-SMR are found to be $\$4,844$/kW, $\$4,355$/kW, and $\$3,985$/kW respectively. The LCOE of the LW-SMR, GC-SMR, and MS-SMR are found to be $\$89.6$/MWh, $\$81.5$/MWh, and $\$80.6$/MWh respectively. A Monte Carlo analysis is performed, for which the OCC and construction time of the LW-SMR is found to have a lower mean and standard deviation than a conventional large reactor. The LW-SMR OCC is found to have a mean of $\$5,233$/kW with a standard deviation of $\$658$/kW and a 90 % probability of remaining between $\$4,254$/kW and $\$6,399$/kW, while the construction duration is found to have a mean of 4.5 years with a standard deviation of 0.8 years and a 90 % probability of remaining between 3.4 and 6.0 years. The economic impact of economies of scale, simplification, modularization, and construction time for SMRs are discussed. Additionally, policy implications for direct SMR capital subsidies and the impact of a carbon tax on natural gas emissions are explored.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

SU-E-J-22: A Feasibility Study On KV-Based Whole Breast Radiation Patient Setup

Purpose: In room kilovoltage x-ray (kV) imaging provides higher contrast than Megavoltage (MV) imaging with faster acquisition time compared with on-board cone-beam computed tomography (CBCT), thus improving patient setup accuracy and efficiency. In this study we evaluated the clinical feasibility of utilizing kV imaging for whole breast radiation patient setup. Methods: For six breast cancer patients with whole breast treatment plans using two opposed tangential fields, MV-based patient setup was conducted by aligning patient markers with in room lasers and MV portal images. Beam-eye viewed kV images were acquired using Varian OBI system after the set up process. In house software was developed to transfer MLC blocks information overlaying onto kV images to demonstrate the field shape for verification. KV-based patient digital shift was derived by performing rigid registration between kV image and the digitally reconstructed radiography (DRR) to align the bony structure. This digital shift between kV-based and MV-based setup was defined as setup deviation. Results: Six sets of kV images were acquired for breast patients. The mean setup deviation was 2.3mm, 2.2mm and 1.8mm for anterior-posterior, superior-inferior and left-right direction respectively. The average setup deviation magnitude was 4.3±1.7mm for six patients. Patient with large breast had a larger setup deviation (4.4–6.2mm). There was no strong correlation between MV-based shift and setup deviation. Conclusion: A preliminary clinical workflow for kV-based whole breast radiation setup was established and tested. We observed setup deviation of the magnitude below than 5mm. With the benefit of providing higher contrast and MLC block overlaid on the images for treatment field verification, it is feasible to use kV imaging for breast patient setup.

60 APPLIED LIFE SCIENCES↗