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Theoretical and calculable dependent variables and their covariance in nuclear data libraries [Slides]

This presentation begins by defining observables, including theoretical observable, calculable observable, and measured observable. It also provides definitions and examples of experimental effects. Additionally, uncertainty in evaluated libraries and a metric to probe evaluated uncertainty is presented. In conclusion, being related to theoretical quantities such as resonance parameters, the uncertainty in ENDF libraries (e.g., ENDF/B-VIII.0) can be overestimated because it is usually evaluated under the guidance of experimental uncertainty: lim Δσexp.corr.→0 Δσ = Δσ theoretical model . The presentation states that a clear distinction of the uncertainty between nuclear theoretical models and experimental corrections should be revisited and this is important since (e.g., transport) simulations need theoretical quantities convoluted with specific operational parameters and material configurations. It also states that strong coupling between uncertainty quantification methodologies and optimization procedures exists, and it is necessary to develop methodologies to obtain uncertainty on theoretical models from physical and mathematical constraints.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Comparative study of the superconductivity in the Holstein and optical Su-Schrieffer-Heeger models

Theoretical studies suggest that Su-Schrieffer-Heeger-like electron-phonon (e-ph) interactions can mediate high-temperature bipolaronic superconductivity that is robust against repulsive electron-electron interactions. Here we present a comparative analysis of the pairing and competing charge/bond correlations in the two-dimensional Holstein and optical Su-Schrieffer-Heeger (SSH) models using numerically exact determinant quantum Monte Carlo. We find that the SSH interactions support light bipolarons and strong superconducting correlations out to relatively large values of the e-ph coupling λ and densities near half-filling, while the Holstein interaction does not due to the formation of heavy bipolarons and competing charge-density-wave order. We further find that the Holstein and SSH models have comparable pairing correlations in the weak coupling limit for carrier concentrations < n > <<1, where competing orders and polaronic effects are absent. These results support the proposal that SSH (bi)polarons can support superconductivity to larger values of λ in comparison to the Holstein polaron, but that the resulting T c gains are small in the weak coupling limit. We also find that the SSH model's pairing correlations are suppressed after including a weak on-site Hubbard repulsion. Furthermore, these results have important implications for identifying and engineering bipolaronic superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Source Term Reduction for Advanced and Small Modular Boiling Water Reactors

The United States Department of Energy (US DOE) is currently supporting the development of various advanced and small modular reactor (SMR) designs. Several of these designs have commenced license application with the US Nuclear Regulatory Commission (US NRC). These reactors have improved safety features that may significantly reduce radiological source terms in the event of design and beyond-design basis accidents. Specifically, some reactors feature a smaller containment volume relative to the available fission product depositional surface area, which supports increased fission product retention in the containment vessel. Pressurized water reactors (PWR) and boiling water reactors (BWR) with this feature include the integral pressurized water reactor (iPWR) and the BWRX-300 design by General Electric. A prior research program supported by the US DOE quantified the source term reduction associated with light water iPWRs and developed iPWR-specific theoretical models for fission product deposition rates. This program included a sequence of research projects that started with a feasibility study, development of theoretical models that predict higher deposition rates, and finally, development of empirical data for verification and validation of the theoretical models. The current project, which is a feasibility study, is the first step in a similar program to quantify the source term reduction associated with small and advanced light water BWRs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Plasma heating and current sheet structure in anti-parallel magnetic reconnection

A theoretical model and an analytic theory of current sheet structure are presented for understanding anti-parallel driven magnetic reconnection in 2-1/2 dimension in collisionless plasmas. The theoretical model provides formulation to compute the current sheet y-profiles by specifying the profiles of electron and ion flow velocities V ex (x,y) and V ix (x,y). The current sheet solutions depend on the plasma density n in , merging magnetic field B 0 , ion velocity v i , and electron velocity ve in the upstream and the S evz =V ez /V dz parameter where V ez is the electron velocity accelerated by the reconnection electric field E z in the electron orbit meandering region, V dz ≃cE y /B x is the $\overrightarrow{E}$ × $\overrightarrow{B}$ drift velocity as electrons enter the orbit meandering region, B x is the merging magnetic field, and E y is the electrostatic electric field. With simplifying assumptions on the y-profiles of V ex and V ix , we have also developed an analytic theory of the current sheet structure. Analytic expressions for the anomalous resistivity, the electrostatic potential drop, and the maximum E y amplitude E max are obtained. The analytic results agree reasonably well with both the particle-in-cell simulation results and the numerical solutions of the theoretical model. The ions energy gain due to the potential drop is $∝B^2_0/n_{in}$. The electron energy gain is $∝(B^2_0 /8πn_{in})S_{evz}$. The $B^2_0/n_{in}$ scaling of the average ion and electron energy gains are consistent with laboratory experiments and space plasma observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Anisotropic magneto-resistivity and magnetocaloric effect in DyAl 2

Here, in this study, we experimentally and theoretically investigate the correlation between the anisotropic magnetic resistivity and magnetocaloric effect in DyAl 2 single crystals. DyAl 2 crystallizes in the C15 Laves phase structure with cubic symmetry. While some earlier studies revealed that the isothermal entropy change in dialuminides follows a similar trend as the electrical resistivity change as a function of temperature and magnetic field, the correlation between anisotropic behavior of these two physical parameters is yet to be explored to the best of our knowledge. To address this gap, we measured electrical resistivity of DyAl 2 single crystals along two different directions in zero and applied magnetic fields and compared the experimental results with our theoretical model. For the theoretical analysis, we employed a model Hamiltonian in the mean-field approximation, considering the exchange interaction, Zeeman effect, and crystalline electric field associated with the cubic symmetry. Our findings reveal a significant dependence of DyAl 2 resistivity on the direction of the applied magnetic field, in agreement with our theoretical results. These outcomes emphasize the interplay between magnetocaloric effect and magneto-resistivity, underscoring the potential of the magnetocaloric effect as a valuable tool for gaining deeper insights into basic physical properties including electron transport behavior.

36 MATERIALS SCIENCE↗

Parametric studies of stream instability-induced higher harmonics in plasma ionization breakdown near an emissive dielectric surface

Here, in this work, we comprehensively investigate the generation of higher harmonic (HH) electric fields normal to the applied rf electric field in multipactor-coexisting plasma breakdown by fully kinetic particle-in-cell (PIC) simulations and a theoretical model. Firstly, a base case at driving frequency 1 GHz, transverse rf electric field amplitude 3 MV m –1 , and background gas pressure 0.2 Torr, is studied in detail. The enhanced harmonic frequency observed is around ten times the fundamental rf frequency, significantly lower than the Langmuir frequency. A theoretical model reveals that the fundamental mechanism of HHs generation is stream–plasma instability, which originates from stream-like secondary electron emission interacting with plasma. The resulting HH frequency and the growth rate of its oscillating amplitude from the theoretical model, agree well with the PIC simulations. With increasing pressure, the HH oscillations are found to be significantly reduced. This is because at higher pressure the gas ionization rate is higher, which causes a more rapidly increasing plasma density, leaving less time for the growth of instability. Furthermore, the parameter space in terms of background gas pressure and rf field amplitude within which the HHs appear is revealed. Finally, the effect of the driving rf frequency on HHs is also investigated, and it is found that the instability-induced oscillating HHs field remains when the driving frequency is increased to 2 GHz, however, it is highly reduced at higher driving frequency of 5 GHz, as oscillations at the fundamental frequency start playing a more important role.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Integration of theory and experiment in the modelling of heterogeneous electrocatalysis.

Theoretical modelling is essential to deepen our understanding of heterogeneous electrocatalytic energy conversion processes, such as water splitting. Here, Sharon Hammes-Schiffer and Giulia Galli offer their perspectives on the best strategies for successfully studying such systems. Heterogeneous electrocatalysis is critical to many energy conversion processes. Theoretical and computational approaches are essential to interpret experimental data and provide the mechanistic understanding necessary to design more effective catalysts. However, automated general procedures to build predictive theoretical and computational frameworks are not readily available; specific choices must be made in terms of the atomistic structural model and the level of theory, as well as the experimental data used to inform and validate these choices. Here we outline some best practices for modelling heterogeneous systems and present examples in the context of catalysis at metal electrodes and oxides. The level of theory should be chosen for the specific system and properties of interest, and experimental validation is essential from the beginning to the end of the study. Continuous feedback and ultimate integration between experiment and theory enhances the power of calculations to elucidate mechanisms, identify effective descriptors and clarify design principles.

Hammes-Schiffer, Sharon↗

Probabilistic Failure Criterion of SiC/SiC Composites Under Multiaxial Loading

Owing to its excellent mechanical properties and stability under high temperature and neutron irradiation conditions, SiC/SiC composites have emerged as a promising material for light water reactors (LWRs) in the development of accident-tolerant fuel (ATF) systems. Structural integrity and retention of hermeticity are two crucial requirements for SiC/SiC claddings during normal operations, and both of them are closely related to the proportional limit stress (PLS) of the material. Understanding the behavior of SiC/SiC composites under multiaxial stress states and developing a probabilistic approach for evaluating the structural vulnerability are of paramount importance for reliability-based analysis and design of SiC/SiC composite claddings. So far, there has been very limited effort towards experimental and analytical investigations of probabilistic failure of SiC/SiC claddings. This critical knowledge gap motivates this research. A probabilistic failure criterion for SiC/SiC composites under multi-axial loading is developed, and this criterion is incorporated into reliability analysis of the structural integrity of SiC/SiC fuel cladding. The research consists of two parts: 1) experimental investigation of multiaxial failure behavior of SiC/SiC composites, and 2) theoretical modeling of time-dependent probabilistic failure of SiC/SiC cladding. In the experimental investigation, the PLS is determined through the examination of stress-strain response, the acoustic emission measurement, as well as the X-ray computed tomography. The theoretical framework is derived by combin- ing the finite weakest-link statistical model and the subcritical damage growth model. This theoretical model captures the time-dependent failure mechanism of the material, which has a major consequence for predicting the lifetime distribution of the cladding. Meanwhile, the model also predicts that the failure statistics of the cladding depends strongly on the cladding length. The results of the multiaxial experiments reveal the level of statistical variation of the PLS of SiC/SiC materials under different stress states. The theoretical model provides a robust analytical tool for extrapolation of small-scale laboratory test results to the behavior of full-scale claddings. These findings establish a scientific foundation for the development of reliability-based design of SiC/SiC fuel claddings, which will play an essential role in improving the structural safety and integrity of LWRs.

42 ENGINEERING↗

Cosmic dipoles from large-scale structure surveys

Large-scale structure surveys can be used to measure the dipole in the cosmic microwave background (CMB), in the luminosity distances inferred from type-Ia supernova observations, and in the spatial distribution of galaxies and quasars. The measurements of these cosmic dipoles appear to be mutually inconsistent, even though they are expected to indicate the common observer velocity. This observational tension may represent a significant challenge to the standard model of cosmology. Here, in this work, we study in detail what contributes to the cosmic dipoles from CMB, supernova, and galaxy survey in the standard Λ cold dark matter (Λ⁢ CDM) model, though our theoretical model can be applied beyond the standard model. While measurements of the cosmic dipoles yield the relative velocities between the source samples and the observer velocity, the motion of the observer is the dominant contribution in the conformal Newtonian gauge, and the intrinsic velocities of the samples fall steeply with increasing redshift of the sources. Hence the cosmic dipoles of CMB, type-Ia supernovae, and galaxies should be aligned but can have different amplitudes. We also clarify several misconceptions that are commonly found in the literature.

cosmic microwave background↗

Apparent temperatures of neutron-poor and neutron-rich compound nuclei

The possibility of the dependence of the nuclear caloric curve on neutron excess sets a limit on the accuracy of our knowledge of the nuclear equation of state, and thus impacts predictive capabilities of nuclear reaction and nuclear astrophysics models. To date, theoretical models have not reached consensus on the magnitude or sign on the asymmetry dependence. To provide constraints, we have measured evaporated particles and heavy residues for complete and incomplete fusion-evaporation reactions in inverse kinematics. The temperatures extracted from the observed light charged particles tend to favor higher temperatures for the neutron-rich fused systems, though they are near the limits of the systematic uncertainty. The present measurement may be used as an upper limit to constrain the asymmetry dependence of the nuclear caloric curve.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Environmental Thermodynamic Effects on Future Changes of Mesoscale Convective Systems and Isolated Deep Convection Over the US: A Case Study

Mesoscale convective systems (MCSs) and isolated deep convection (IDC) significantly influence local weather conditions and the hydrological cycle across the United States. Their future changes under warming is critical to the society. However, the exact impacts of thermodynamic environmental changes on them are difficult to resolve using climate model simulations which integrate both dynamic and thermodynamic factors. This study explores a theoretical modeling approach to isolate environmental thermodynamic effects on their future changes through a case study. For a 50-day period during the 2020 summer, a pair of convection-permitting model simulations indicate contrasting changes in MCSs and IDC between inland and coastal regions under pseudo global warming. Driven by the thermodynamic environments of these simulations, a single-column parcel model indicates a decrease in the frequency of IDC occurrences, along with increases in duration and precipitation amount under warming, attributable to rising most unstable convective available potential energy (MUCAPE), convective inhibition (MUCIN), and precipitable water (PW). A multi-column parcel model reveals contrasting changes in the frequency and mean area of MCSs between inland and coastal regions, underscoring the increase in mean MUCIN over inland regions and increases in mean MUCAPE and PW over coastal regions. The increase in mean MCS area over inland regions is linked to the interplay between accelerated gust fronts and enhanced subsidence strength, which is further traced to the unchanged mean MUCIN but increased mean MUCAPE in large-scale environments. In conclusion, these case study results suggest a major role of thermodynamic environmental changes in controlling characteristics of MCSs and IDC under warming.

Mesoscale convective system↗

Thermo-physical Properties of U-10Mo Monolithic Fuel

Monolithic fuel is a candidate fuel form that is being considered for the conversion of high-performance research reactors. This plate-type fuel consists of a high-density, U-Mo fuel in a monolithic form that is sandwiched between zirconium diffusion barriers and encapsulated in an aluminum cladding. To date, many plates were irradiated with a satisfactory irradiation performance, demonstrating that the conceptual design works. The program is now moving to the qualification phase, a predecessor to the timely conversion of the target reactors. To qualify this fuel system, the program must show that the fuel plates have predictable behavior, meet the safety standards, and perform well in reactors. The requirement of a satisfactory irradiation performance under normal operating conditions is primarily demonstrated by a successful testing. To demonstrate that the fuel system has a predictable behavior, the several key material properties should be quantified accurately since these properties are needed to estimate the thermal and mechanical behavior of the fuel system. Although, there is a large set of thermophysical property data available for unirradiated material, the property data for irradiated fuel is scarce. Since irradiation causes drastic effects in material, a significant change in material properties occurs. Consequently, using representative degradation models becomes essential for accurate performance assessments. This work examines thermal conductivity of U-10Mo, by evaluating recent experimental data from the literature and available theoretical models. The study has discovered inconsistencies in the literature data, revealing that previously developed theoretical models fail to predict the thermal conductivity of irradiated fuel.

42 ENGINEERING↗

Unraveling the multi-step crystallization mechanism of polytetrafluoroethylene, modified polytetrafluoroethylene, and their nanocomposites with boron nitride nanobarbs: Experimental insights and theoretical analysis

The non-isothermal crystallization behavior and kinetics of polytetrafluoroethylene (PTFE) composites with boron nitride nanobarb (BNNB), a new generation nanostructure with unique surface morphology and mechanical “barbs” have been analyzed, understanding these properties is essential for their high-end applications as thermal interface materials (TIM) for microwave, 5G and microelectronic devices. The analysis of the crystallization parameters includes crystallization onset, peak and end temperatures, crystallization half-life and overall crystallinity of PTFE, modified PTFE and their BNNB composites. The results were further analyzed using theoretical models such as the combined Avrami-Ozawa model. It was found that BNNB supports crystallization in the modified PTFE but shows minimal effect on the crystallization of PTFE. Due to the limitation of the classical theoretical models used above in fully characterizing the multi-step crystallization process of PTFE, an in-depth analysis using the model-free advanced isoconversional computation was used to characterize the PTFE crystallization based on the evolution of activation energy with fractional crystallinity and for the first time with temperature. Three kinetic regions were identified in the crystallization mechanism. Here, this study investigated the molecular organization and microstructural evolution of PTFE, modified PTFE and their composites during non-isothermal crystallization using advanced X-ray scattering measurements. An insight into the changes undergone by the material's microstructural units including crystallite size and morphology, lamellar thickness and lamellar interfacial layer thickness, and crystallographic phase dynamics during non-isothermal cooling from the melt, was provided here in this work. The effect of copolymer modification of PTFE and the inclusion of pristine and functionalized BNNB (a thermally conductive and electrically insulating ceramic) are both new investigations that provide valuable knowledge for the development of materials with strong matrix-nanofiller interaction and guidance for optimizing sintering and cooling cycles, two key steps in PTFE processing that largely affect the material microstructural features. Overall, the result of the three-part investigation demonstrates that BNNB supports crystallization in the modified PTFE up to 20 wt% concentration and at low and high cooling rates typically used in the industrial processing of PTFE.

36 MATERIALS SCIENCE↗

β-decay feeding intensity distributions of 71,73 Ni

This paper presents the β-decay feeding intensity distribution and Gamow-Teller transition strength distribution of 71,73 Ni. These quantities were measured using the technique of total absorption spectroscopy at the National Superconducting Cyclotron Laboratory with the Summing NaI(Tl) detector. These measurements provide sensitive constraints to theoretical models used to predict β-decay properties far from stability for astrophysical applications. Specifically, for the astrophysical r process, the majority of the involved nuclei are not accessible by current facilities, and the nuclear input is mainly provided by theory. Furthermore, the present work reports on two neutron-rich nickel isotopes in the region where the weak r process is expected to be relevant in stellar nucleosynthesis. The experimental results are compared to two theoretical models, namely the shell model and the quasiparticle random-phase approximation, to help further refine theoretical calculations and aid in future r-process studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Search for Quasiparticle Scattering in the Quark-Gluon Plasma with Jet Splittings in 𝑝⁢𝑝 and Pb-Pb Collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

The ALICE Collaboration reports measurements of the large relative transverse momentum (𝑘 𝑇 ) component of jet substructure in 𝑝⁢𝑝 and Pb-Pb collisions at center-of-mass energy per nucleon pair $\sqrt{s_{NN}}$ = 5.02 TeV. Enhancement in the yield of such large-𝑘 T emissions in head-on Pb-Pb collisions is predicted to arise from partonic scattering with quasiparticles of the quark-gluon plasma. The analysis utilizes charged-particle jets reconstructed by the anti-𝑘 T algorithm with resolution parameter 𝑅 = 0.2 in the transverse-momentum interval 60 < 𝑝 T,ch,jet < 80 GeV/𝑐. The soft drop and dynamical grooming algorithms are used to identify high transverse momentum splittings in the jet shower. Comparison of measurements in Pb-Pb and 𝑝⁢𝑝 collisions shows medium-induced narrowing, corresponding to yield suppression of high-𝑘 𝑇 splittings, in contrast to the expectation of yield enhancement due to quasiparticle scattering. The measurements are compared to theoretical model calculations incorporating jet modification due to jet-medium interactions (“jet quenching”), both with and without quasiparticle scattering effects. These measurements provide new insight into the underlying mechanisms and theoretical modeling of jet quenching.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Investigation of the Effect of Injected CO 2 on the Morrow B Sandstone through Laboratory Batch Reaction Experiments: Implications for CO 2 Sequestration in the Farnsworth Unit, Northern Texas, USA

About one million tons of CO 2 have been injected into the Farnsworth unit to date. The target reservoir for CO 2 injection is the Morrow B Sandstone, which is primarily made of quartz with lesser amounts of albite, calcite, chlorite, and clay minerals. The impact of CO 2 injection on the mineralogy, porosity, and pore water composition of the Morrow B Sandstone is a major concern. Although numerical modeling studies suggest that porosity changes will be minimal, significant alterations to mineralogy and pore water composition are expected. Given the implications for CO 2 storage effectiveness and risk assessment, it is crucial to verify the accuracy of theoretical model predictions through laboratory experiments. To this end, batch reaction experiments were conducted to model conditions near an injection well in the Morrow B Sandstone and at locations further away, where the CO 2 has been diluted by formation water. The laboratory experiments involved submerging thin sections of both coarse- and fine-grained facies of the Morrow B Sandstone in formation water samples with varying levels of CO 2 . The experiments were conducted at the reservoir temperature of 75 °C. Two experimental runs were conducted, one lasting for 61 days and the other for 72 days. The initial fluid composition used in the second run was the same as in the first. The mineralogy changes in the thin sections were analyzed using SEM and the Tescan Integrated Mineral Analyzer (TIMA), while changes in the composition of the formation water were determined using ICP-AES. During each experiment, a thin layer of white fine-grained particles consisting mainly of dolomite and silica formed on the surface of the thin sections, leading to significant reductions in Ca, Mg, and Sr in the formation water. This outcome is consistent with numerical model predictions that dolomite would be the primary mineral that would react with injected CO 2 and that silica would be oversaturated in the formation water. Changes in mineral abundance in the thin sections themselves were much less systematic than in the theoretical modeling experiments, perhaps reflecting heterogeneities in the mineral grain size surface area to volume ratios and mineral distributions in the thin sections not considered in the numerical models.

58 GEOSCIENCES↗

Bayesian Monte Carlo Evaluation of Imperfect (n, 233 U) Data and Model

Conventional nuclear data evaluation methods using generalized linear least squares make the following assumptions: prior and posterior probability distribution functions (PDFs) of all model parameters and data are normal (Gaussian); the linear approximation is sufficiently accurate to minimize the cost function (even for nonlinear models); the model (e.g., of neutron cross section) and experimental data (including covariance data) are without defect and prior PDFs of parameters and measured data are known perfectly. Neglect of covariance between model parameters and measured data in conventional evaluations contributes to imperfections. These assumptions are inherent to the generalized linear least squares minimization method commonly used for resolved resonance region neutron cross section evaluations but are often not justified due to the presence of non-normal PDFs, nonlinear models (e.g., R-matrix formalism), and inherent imperfections in data and models (e.g., imperfect covariance data). Here, these assumptions are removed in a mathematical framework of Bayes’ theorem, which is implemented using the Metropolis-Hastings Monte Carlo method. Most importantly, new parameters are introduced to parameterize discrepancies between the theoretical model and measured data to quantify judgement about discrepancies or imperfections in a reproducible manner. An evaluation of 233U in the eV region using the ENDF-B/VIII.0 library and transmission data (Guber et al.) is presented, and posterior parameters are compared to those obtained by conventional evaluation methods. This example illustrates the effects of removing the most harmful assumption: that of model-data perfection.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Measurement of the J/ψ photoproduction cross section over the full near-threshold kinematic region

Here, we report the total and differential cross sections for $J/\psi$ photoproduction with the large acceptance GlueX spectrometer for photon beam energies from the threshold at 8.2 GeV up to 11.44 GeV and over the full kinematic range of momentum transfer squared, $t$. Such coverage facilitates the extrapolation of the differential cross sections to the forward ($t = 0$) point beyond the physical region. The forward cross section is used by many theoretical models and plays an important role in understanding $J/\psi$ photoproduction and its relation to the $J/\psi$-proton interaction. These measurements of $J/\psi$ photoproduction near threshold are also crucial inputs to theoretical models that are used to study important aspects of the gluon structure of the proton, such as the gluon Generalized Parton Distribution (GPD) of the proton, the mass radius of the proton, and the trace anomaly contribution to the proton mass. We observe possible structures in the total cross section energy dependence and find evidence for contributions beyond gluon exchange in the differential cross section close to threshold, both of which are consistent with contributions from open-charm intermediate states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗