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Codiscovering graphical structure and functional relationships within data: A Gaussian Process framework for connecting the dots

Most problems within and beyond the scientific domain can be framed into one of the following three levels of complexity of function approximation. Type 1: Approximate an unknown function given input/output data. Type 2: Consider a collection of variables and functions, some of which are unknown, indexed by the nodes and hyperedges of a hypergraph (a generalized graph where edges can connect more than two vertices). Given partial observations of the variables of the hypergraph (satisfying the functional dependencies imposed by its structure), approximate all the unobserved variables and unknown functions. Type 3: Expanding on Type 2, if the hypergraph structure itself is unknown, use partial observations of the variables of the hypergraph to discover its structure and approximate its unknown functions. These hypergraphs offer a natural platform for organizing, communicating, and processing computational knowledge. While most scientific problems can be framed as the data-driven discovery of unknown functions in a computational hypergraph whose structure is known (Type 2), many require the data-driven discovery of the structure (connectivity) of the hypergraph itself (Type 3). We introduce an interpretable Gaussian Process (GP) framework for such (Type 3) problems that does not require randomization of the data, access to or control over its sampling, or sparsity of the unknown functions in a known or learned basis. Its polynomial complexity, which contrasts sharply with the super-exponential complexity of causal inference methods, is enabled by the nonlinear ANOVA capabilities of GPs used as a sensing mechanism.

Science & Technology - Other Topics↗

Drying and Analysis of Aluminum (Oxy)hydroxide Films for Dry Storage of Aluminum-Clad Spent Nuclear Fuels

In aluminum-clad spent nuclear fuels, an (oxy)hydroxide layer on the surface of the cladding hosts chemisorbed water formed during reactor and post-discharge exposure to water. Any residual water is susceptible to generating hydrogen via radiolysis, which can be a risk associated with dry fuel storage. Engineering-scale forced helium dehydration (FHD) and vacuum drying tests were conducted on mock-up fuel assemblies that included corroded aluminum surrogate plates to assess the removal of bulk and chemisorbed water. Thermogravimetric analysis was performed on samples of the surrogate plates, both undried control samples used to determine onset temperatures associated with a phase change occurring in the oxide layer and samples from drying tests used to determine the effectiveness of each drying method. Both vacuum drying and FHD processes were capable of removing bulk water. However, FHD was determined to provide additional drying capabilities, including partial removal of chemisorbed water from bayerite due to the higher temperatures during drying. In conclusion, the temperature threshold for partial dehydroxylation of the oxide layer was determined to be around 220°C, meaning any drying methods attempting to remove chemisorbed water must exceed 220°C.

chemisorbed water↗

Influence of Surfactants on Noble Metal Liquid-Gas Interface Mass Transfer in Molten Salt Reactors

Noble metals, a group of insoluble fission products (FPs), can accumulate in molten salt reactors (MSRs) and influence system performance and safety through deposition. Upon generation in fission, noble metals are transported by circulating salt and may either deposit on structural surfaces or enter the circulating gas bubble interfaces. While sparging was primarily designed for xenon and krypton removal, the mass transfer of noble metals into bubble interfaces highlights a potential pathway for their transport and partial extraction. The properties of the liquid-gas interface therefore play an important role in noble metal deposition and removal behaviors. Observations from earlier studies suggest that noble metals accumulated at the bubble interface can act as surfactants, making the bubble interface partially immobile. This behavior reduces the mass transfer capacity of circulating bubbles and affects both the overall distribution of noble metals in the loop and their removal efficiency. To investigate the influence of surfactants on noble metal transport, deposition, and extraction behaviors in MSRs, a previously developed and validated species transport model incorporating noble metal interphase mass transfer was used to simulate these behaviors. Two designed cases were studied to predict the distribution of 132Te along the Molten Salt Reactor Experiment (MSRE) loop under different bubble interface conditions. The results show that the mass transfer coefficients at the liquid-gas interface, determined by bubble interface characteristics, significantly influence noble metal distribution within the reactor loop. These findings emphasize the importance of continuously introducing fresh circulating bubbles into the molten salt to improve the removal efficiency of insoluble FPs from the MSR primary loop.

MSR↗

What Composition of High-Energy Physics Collaborations is Epistemically Optimal?

Computer simulations have recently come to the fore as a crucial tool for studying epistemic dynamics of scientific collectives. One pressing issue in big-ticket, long-term, and crowded particle physics research is the optimal organization of collaborations. This research developed a computation model of collaborations in high-energy physics and performed simulations to investigate the epistemic efficiency of groups and its dependence on the size of such groups and their composition: namely, percentages of pure, partially theoretically competent, and fully theoretically competent experimentalists. The present study reveals that in both small (100-member) and large (3000-member) groups, epistemic payoff as the measure of epistemic efficiency of collaborations is, generally, positively correlated with an increase in both the number of theoretically fully competent and pure (incompetent) experimentalists. Here, we are less certain of such conclusion in the case of the small collaborations. Although the subcommunity of experimentalists who are partially expert is not found to be immediately epistemically beneficial for collaborations, nevertheless they also crucially serve as a transitional community between the theorists and the experimentalists. Predicated on the toy model simulations, I suggest that institutions should provide measures to assist members of the latter subgroup in progressing toward developing a full theoretical expertise.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Where did the tumor start? An inverse solver with sparse localization for tumor growth models

In this work, we present a numerical scheme for solving an inverse problem for parameter estimation in tumor growth models for glioblastomas, a form of aggressive primary brain tumor. The growth model is a reaction–diffusion partial differential equation (PDE) for the tumor concentration. We use a PDE-constrained optimization formulation for the inverse problem. The unknown parameters are the reaction coefficient (proliferation), the diffusion coefficient (infiltration), and the initial condition field for the tumor PDE. Segmentation of magnetic resonance imaging (MRI) scans drive the inverse problem where segmented tumor regions serve as partial observations of the tumor concentration. Like most cases in clinical practice, we use data from a single time snapshot. Moreover, the precise time relative to the initiation of the tumor is unknown, which poses an additional difficulty for inversion. We perform a frozen-coefficient spectral analysis and show that the inverse problem is severely ill-posed. We introduce a biophysically motivated regularization on the structure and magnitude of the tumor initial condition. In particular, we assume that the tumor starts at a few locations (enforced with a sparsity constraint on the initial condition of the tumor) and that the initial condition magnitude in the maximum norm is equal to one. We solve the resulting optimization problem using an inexact quasi-Newton method combined with a compressive sampling algorithm for the sparsity constraint. Our implementation uses PETSc and AccFFT libraries. We conduct numerical experiments on synthetic and clinical images to highlight the improved performance of our solver over a previously existing solver that uses standard two-norm regularization for the calibration parameters. The existing solver is unable to localize the initial condition. Our new solver can localize the initial condition and recover infiltration and proliferation. In clinical datasets (for which the ground truth is unknown), our solver results in qualitatively different solutions compared to the two-norm regularized solver.

97 MATHEMATICS AND COMPUTING↗

The role of intermediate ΔΔ states in nucleon–nucleon scattering in the large-Nc and unitary limits, and ΔΔ and ΩΩ scattering

We explore potential explanations for why using large-Nc (Nc is the number of colors) scaling to determine the relative size of few-nucleon low-energy operators agrees with experiment even when dynamical Δ’s are not explicitly included. Given that the large-Nc analysis is predicated on the nucleons and Δ’s being degenerate, this is a curious result. We show that for purely S-wave interactions the relationships dictated by large-Nc scaling are unaffected whether the Δ is included or not. In the case of higher partial waves that do not mix with S-waves, the impact of the Δ is perturbative, which makes the agreement with naive (Δ-less) large-Nc ordering unsurprising. For higher partial waves that mix with S-waves, the nucleon and Δ would need to decouple to get agreement with naive large-Nc ordering. We find all NN, ΔN, and ΔΔ low energy coefficients for leading-order baryon–baryon scattering in Δ-full pionless effective field theory in terms of the two independent parameters dictated by the SU(2F) spin-flavor symmetry that arises in the Nc → ∞ limit. Because of recent lattice quantum chromodynamics results and experimental interest, we extend our analysis to the three-flavor case to study ΩΩ scattering. We show that in the unitary limit (where scattering lengths become infinite) one of the two SU(2F) parameters is driven to zero, resulting in enhanced symmetries, which agree with those found in spin-1/2 entanglement studies.

Richardson, Thomas R↗

Lattice dynamics of 119 Sn impurity in a bcc-Cr crystal

The chromium crystal doped with 119 Sn isotope was studied using the nuclear resonance inelastic x-ray scattering and first principles calculations. The Sn partial phonon density of states (PDOS) was obtained for three temperatures that correspond to different magnetic states of Cr. At all temperatures, the energy spectrum consists of a broad band around 18 meV and a narrow peak at 43 meV. The additional peak around 39 meV is observed only in the magnetically ordered phases, indicating the influence of magnetic order in chromium on lattice dynamics. The partial PDOS calculated with the antiferromagnetic order on Cr atoms show a very good agreement with the experimental data. It is revealed that the high-energy peak is lying above the phonon spectra of the pure bcc-Cr crystal. These are the local modes with the increased energies due to a strongly reduced distance between Sn and the nearest-neighbor Cr atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Experimental evidence of electron-cyclotron current drive-based neoclassical tearing mode suppression threshold reduction during mode locking on DIII-D

The repetitive locking-unlocking process of a large $m/n = 2/1$ neoclassical tearing mode (NTM) is studied on the DIII-D tokamak. Cyclical periods of partial suppression are achieved when β p and the expected bootstrap current $J_{\mathrm{BS}}$ drop upon back-transitions to L-mode. Diminished L-mode bootstrap current is required to explain decreased island size as modeled by the generalized Rutherford equation. At EC power levels too low to fully suppress the NTM, partial suppression is enough to reduce the torque on the mode to the point where viscous drag from the background plasma overcomes the electromagnetic torque and restores fast plasma rotation and H-mode. Additional current drive is shown to further reduce the size of the mode until full suppression is achieved. These results suggest that the suppression of locked modes may be aided by the lower bootstrap current in L-mode plasmas, possibly improving chances of disruption avoidance in ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Influence of twist pitch on hysteretic losses and transport J c in overpressure processed high J c Bi-2212 round wires

Abstract Bi-2212 is the only high field, high-temperature superconductor (HTS) available in the macroscopically isotropic, multifilament high J c round wire (RW) form capable of generating high uniformity fields with minimum-screening current errors. However, the heat treatment that enables impressively high J c (4.2 K, 30 T) values that can attain ∼5000 A mm −2 also produces significant filament bonding (bridging). Filament bridging appears to significantly enhance hysteretic losses of the filaments themselves by coupling neighboring, nominally independent filaments, enabling shielding currents to flow across multiple filaments as though they were one filament of much larger diameter. Wire twisting can be employed to reduce filament-to-filament eddy current coupling losses due to induced currents flowing across the matrix, but twisting is less effective in reducing increased losses from bridging. Here, we compare the twist-pitch dependence of the losses of overpressure processed (OP) high J c Bi-2212 RWs with partially bridged filaments to those found in OP Bi-2212 RWs with discrete, not-bridged filaments. We show that filament sub-bundles in standard, partially-bridged wires that have some superconducting connections between filaments can exhibit significant coupling (much larger effective filament diameter), but twisting still reduces their hysteretic losses to values close to or below the ITER Nb 3 Sn wire loss specification, even though Bi-2212 wires have significantly larger J c values. Although it has been reported that twisting can reduce wire J c by damaging filaments, we found no reduction in transport J c , even for nominal twist pitches of 12 mm in 0.8 mm diameter wires. Evaluation of more-recent, higher J c Engi-Mat powder wires showed that their reduced filament bridging and improved longitudinal connectivity significantly improved transport J c and reduced the J c normalized losses, signaling that J c can be further improved without commensurate increase in losses. This important result strengthens the argument for production of high field, low loss HTS magnets made with Bi-2212 RWs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Feasibility of raised inner strike point equilibria scenario in ITER for detritiation from beryllium co-deposits

Abstract In ITER, tritium retention primarily occurs through co-deposition with beryllium. To avoid exceeding the strict tritium inventory limit, efficient tritium recovery techniques are essential. Baking is the ITER baseline for tritium recovery, but its effectiveness in removing tritium from thick beryllium layers is limited. A raised strike point scenario is considered an alternative method for removing tritium from the ITER inner vertical divertor target by heating components via plasma flux. This paper presents SOLPS-ITER code simulations conducted under various conditions, assessing the divertor performance and tritium outgassing of the raised strike point scenario. As the strike point is raised, recycled neutrals are not efficiently baffled by the dome and scrape-off layer, significantly changing the neutral trajectory and ionization source distribution. This improves detachment accessibility but worsens core-edge compatibility compared to the baseline scenario. However, in the partially detached condition, the impact of raising the strike point, perpendicular transport, and q 95 on target heat flux is not significant, as it primarily scales with the input power. Target heat flux is translated to target surface temperature using a simplified heat transfer model that considers the 3D target monoblock geometry and active cooling condition, excluding Be layer thermal properties. For partially detached divertor conditions, the bulk tungsten monoblock surface temperature remains below the baking temperature, which is insufficient for efficient tritium outgassing under the actively cooled ITER divertor condition. However, considering the potential thermal contact resistance between the beryllium and tungsten layers, which may significantly impact temperature distribution, the temperature of the beryllium layer can be raised to a level sufficient for efficient tritium outgassing. Therefore, the raised strike point scenario can be considered as an alternative in-vessel tritium removal technique.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Comparison of loads from HAWC2 and OpenFAST for the IEA Wind 15 MW Reference Wind Turbine

Reference wind turbines (RWTs) that reflect the state-of-the-art of current wind energy technology are necessary in order to properly evaluate innovative methods in wind turbine design and evaluation. The International Energy Agency (IEA) Wind Technology Collaboration Platform (TCP) Task 37 has recently developed a new RWT geared towards offshore floating-foundation applications: the IEA Wind 15 MW. The model has been implemented in two aeroelastic codes, OpenFAST and HAWC2, based on an underlying common ontology. However, these toolchains result in slightly different structural parameters, and the two codes utilise different structural models. Thus, to increase the utility of the model, it is necessary to compare the aeroelastic responses. This paper compares aeroelastic loads calculated using different fidelities of the blade model in OpenFAST (ElastoDyn and BeamDyn) and HAWC2 (prismatic Timoshenko without torsion and Timoshenko with fully populated stiffness matrix), where both codes use the DTU Basic controller and the same turbulence boxes to reduce discrepancies. The aeroelastic responses to steady wind, step wind and turbulent wind (per IEC 61400-1 wind class IB) are considered. The results indicate a generally good agreement between the loads dominated by aerodynamic thrust and force, especially for the no-torsion blade models. Discrepancies were observed in other load channels, partially due to differences in the asymmetric loading of the rotor and partially due to differing closed-loop dynamics, and they will be the subject of future investigations.

17 WIND ENERGY↗

Developments in SRW Code and Sirepo Framework Supporting Simulation of Time-Dependent Coherent X-ray Scattering Experiments

Physical optics simulations for beamlines and experiments are essential for the effective use of synchrotron light source facilities such as NSLS-II at BNL. The SRW software package supports such source-to-detector simulations for coherent X-ray scattering and imaging experiments through its Python interface and Sirepo browser-based graphical user interface. This allows one to define custom sample models, assess the feasibility of an experiment, and estimate most appropriate beamline settings before using valuable beamtime. We discuss the recent use of general-purpose GPU resources and coherent mode decomposition algorithms in SRW to accelerate physical optics simulations with partially coherent X-rays. To illustrate these new capabilities, we describe simulations of typical time series of partially coherent scattering images used in X-ray Photon Correlation Spectroscopy (XPCS) experiments; aiming to characterize the nanoscale dynamics of a disordered sample, representing a solution of nanoparticles undergoing Brownian diffusion.

36 MATERIALS SCIENCE↗

Neutral gas analysis for JET DT operation

Neutral gas analysis, the measurement and evaluation of total and partial pressures, is a key technique to study the impact of neutral gas dynamics on retention, recycling and release processes of fuel or impurity species in fusion devices. At JET, the experiment closest to ITER in terms of operating parameters and size, various detectors and techniques for partial pressure and total pressure measurements are deployed together to characterise neutral gas dynamics during and after plasma operation on various toroidal and poloidal locations. An extensive modification of JET's sub-divertor neutral gas diagnostic system aims at retaining and extending established measurement capabilities in the forthcoming Deuterium-Tritium (DT) experiments (DTE2). To achieve DT compatibility, a separation of radiation-sensitive electronics from the sensor and adequate radiation shielding is required, as well as utilisation of a DT compatible differential pumping system with adjustable throughput to account for the strong pressure variation in the sub-divertor region. Finally, the sub-divertor neutral gas diagnostic will be equipped with multiple Residual Gas Analysers (RGAs), utilising quadrupole mass spectrometry and electrostatic ion-trap-principles, all operating with remote electronics located behind the biological radiation shield. These RGAs will record data in a fast selected discrete mass mode during plasma pulses (cycle ~2 s) and will automatically switch back to continuous data recording (cycle ~100 s) afterwards. They will be complemented by a newly improved Penning gauge spectroscopy configuration in particular supporting the He and D 2 separation relevant for DT operation. The distance between these devices and their associated control unit is typically 15m . A newly developed RGA with a cable length of 80 m, compatible with the ITER environment, will also be employed for the first time. Finally, this set-up and its operation in DTE2 will provide vital input to the development of the ITER divertor RGA in the most relevant environment currently available.

47 OTHER INSTRUMENTATION↗

Simulation results for a low energy nuclear recoil yields measurement in liquid xenon using the MiX detector

Measuring the scintillation and ionization yields of liquid xenon in response to ultra-low energy nuclear recoil events is necessary to increase the sensitivity of liquid xenon experiments to light dark matter. Neutron capture on xenon can be used to produce nuclear recoil events with energies below 0.3 keV NR via the asymmetric emission of γ rays during nuclear de-excitation. The feasibility of an ultra-low energy nuclear recoil measurement using neutron capture was investigated for the Michigan Xenon (MiX) detector, a small dual-phase xenon time projection chamber that is optimized for a high scintillation gain. Simulations of the MiX detector, a partial neutron moderator, and a pulsed neutron generator indicate that a population of neutron capture events can be isolated from neutron scattering events. Additionally, the rate of neutron captures in the MiX detector was optimized by varying the thickness of the partial neutron moderator, neutron pulse width, and neutron pulse frequency.

detector calibration↗

Fermionic systems for quantum information people

The operator algebra of fermionic modes is isomorphic to that of qubits, the difference between them is twofold: the embedding of subalgebras corresponding to mode subsets and multiqubit subsystems on the one hand, and the parity superselection in the fermionic case on the other. We discuss these two fundamental differences extensively, and illustrate these through the Jordan–Wigner representation in a coherent, self-contained, pedagogical way, from the point of view of quantum information theory. Our perspective leads us to develop useful new tools for the treatment of fermionic systems, such as the fermionic (quasi-)tensor product, fermionic canonical embedding, fermionic partial trace, fermionic products of maps and fermionic embeddings of maps. We formulate these by direct, easily applicable formulas, without mode permutations, for arbitrary partitionings of the modes. It is also shown that fermionic reduced states can be calculated by the fermionic partial trace, containing the proper phase factors. We also consider variants of the notions of fermionic mode correlation and entanglement, which can be endowed with the usual, local operation based motivation, if the parity superselection rule is imposed. We also elucidate some other fundamental points, related to joint map extensions, which make the parity superselection inevitable in the description of fermionic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Suppressing simulation bias in multi-modal data using transfer learning

Abstract Many problems in science and engineering require making predictions based on few observations. To build a robust predictive model, these sparse data may need to be augmented with simulated data, especially when the design space is multi-dimensional. Simulations, however, often suffer from an inherent bias. Estimation of this bias may be poorly constrained not only because of data sparsity, but also because traditional predictive models fit only one type of observed outputs, such as scalars or images, instead of all available output data modalities, which might have been acquired and simulated at great cost. To break this limitation and open up the path for multi-modal calibration, we propose to combine a novel, transfer learning technique for suppressing the bias with recent developments in deep learning, which allow building predictive models with multi-modal outputs. First, we train an initial neural network model on simulated data to learn important correlations between different output modalities and between simulation inputs and outputs. Then, the model is partially retrained, or transfer learned, to fit the experiments; a method that has never been implemented in this type of architecture. Using fewer than 10 inertial confinement fusion experiments for training, transfer learning systematically improves the simulation predictions while a simple output calibration, which we design as a baseline, makes the predictions worse. We also offer extensive cross-validation with real and carefully designed synthetic data. The method described in this paper can be applied to a wide range of problems that require transferring knowledge from simulations to the domain of experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Improving Traditional Registrational Trial End Points: Development and Application of a Desirability of Outcome Ranking End Point for Complicated Urinary Tract Infection Clinical Trials

Abstract Background Traditional end points used in registrational randomized, controlled trials (RCTs) often do not allow for complete interpretation of the full range of potential clinical outcomes. Desirability of outcome ranking (DOOR) is an approach to the design and analysis of clinical trials that incorporates benefits and risks of novel treatment strategies and provides a global assessment of patient experience. Methods Through a multidisciplinary committee of experts in infectious diseases, clinical trial design, drug regulation, and patient experience, we developed a DOOR end point for infectious disease syndromes and demonstrated how this could be applied to 3 registrational drug trials (ZEUS, APEKS-cUTI, and DORI-05) for complicated urinary tract infections (cUTIs). ZEUS compared fosfomycin to piperacillin/tazobactam, APEKS-cUTI compared cefiderocol to imipenem, and DORI-05 compared doripenem to levofloxacin. Using DOOR, we estimated the probability of a more desirable outcome with each investigational antibacterial drug. Results In each RCT, the DOOR distribution was similar and the probability that a patient in the investigational arm would have a more desirable outcome than a patient in the control arm had a 95% confidence interval containing 50%, indicating no significant difference between treatment arms. DOOR facilitated improved understanding of potential trade-offs between clinical efficacy and safety. Partial credit and subgroup analyses also highlight unique attributes of DOOR. Conclusions DOOR can effectively be used in registrational cUTI trials. The DOOR end point presented here can be adapted for other infectious disease syndromes and prospectively incorporated into future clinical trials.

Immunology↗

Moving Beyond Mortality: Development and Application of a Desirability of Outcome Ranking (DOOR) Endpoint for Hospital-Acquired Bacterial Pneumonia and Ventilator-Associated Bacterial Pneumonia

Abstract Background Hospital-acquired and ventilator-associated bacterial pneumonia (HABP/VABP) are frequently caused by multidrug-resistant organisms. Patient-centered endpoints in clinical trials are needed to develop new antibiotics for HABP/VABP. Desirability of outcome ranking (DOOR) is a paradigm for the design, analysis, and interpretation of clinical trials based on a patient-centered, benefit-risk evaluation. Methods A multidisciplinary committee created an infectious diseases DOOR endpoint customized for HABP/VABP, incorporating infectious complications, serious adverse events, and mortality. We applied this to 2 previously completed, large randomized controlled trials for HABP/VABP. ZEPHyR compared vancomycin to linezolid and VITAL compared linezolid to tedizolid. For each trial, we evaluated the DOOR distribution and probability, including DOOR component and partial credit analyses. We also applied DOOR in subgroup analyses. Results In both trials, the HABP/VABP DOOR demonstrated similar overall clinical outcomes between treatment groups. In ZEPHyR, the probability that a participant treated with linezolid would have a more desirable outcome than a participant treated with vancomycin was 50.2% (95% confidence interval [CI], 45.1%­−55.3%). In VITAL, the probability that a participant treated with tedizolid would have a more desirable outcome than a participant treated with linezolid was 48.7% (95% CI, 44.8%–52.6%). The DOOR component analysis revealed that participants treated with tedizolid had a less desirable outcome than those treated with linezolid when considering clinical response alone. However, participants with decreased renal function had improved overall outcomes with tedizolid. Conclusions The HABP/VABP DOOR provided more granular information about clinical outcomes than is typically presented in clinical trials. HABP/VABP trials would benefit from prospectively using DOOR.

Immunology↗