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At least 739 records · Page 41

Ni coarsening under humid atmosphere in the electrode of solid oxide cells: A combined study of density-functional theory and phase-field modeling

Ni coarsening in solid oxide cell (SOC) electrodes is known to be significantly faster under a humid atmosphere. The underlying mechanisms, though, have not been fully understood. In this work, we examine the surface diffusion of Ni(OH) x by a combination of density-functional theory and phase-field modeling. Here, density-functional theory is used to evaluate the adsorption and diffusion of the Ni(OH) x species on Ni (111) surface, and the results are used to obtain the effective surface diffusivity of Ni versus steam and hydrogen gas partial pressures. This diffusivity is used as an input for a phase-field model to investigate the Ni coarsening in SOC electrodes. It is found that Ni(OH) x formed through chemical reaction cannot accelerate coarsening unless an extremely high steam to hydrogen ratio is reached. However, if Ni(OH) x is formed through electrochemical reactions near triple phase boundaries (TPBs), surface diffusion of Ni(OH) x may cause faster Ni coarsening in fuel cell mode under a large overpotential. Specifically, surface diffusion of Ni(OH) may be comparable to or faster than that of Ni under an overpotential that is large but still possible under fuel cell operating conditions.

25 ENERGY STORAGE↗

Accelerated Testing and Modeling of Potential-Induced Degradation as a Function of Temperature and Relative Humidity

An acceleration model based on the Peck equation was applied to power performance of crystalline silicon cell modules as a function of time and of temperature and humidity, the two main environmental stress factors that promote potential-induced degradation. This model was derived from module power degradation data obtained semi-continuously and statistically by in-situ dark current-voltage measurements in an environmental chamber. The modeling enables prediction of degradation rates and times as functions of temperature and humidity. Power degradation could be modeled linearly as a function of time to the second power; additionally, we found that coulombs transferred from the active cell circuit to ground during the stress test is approximately linear with time. Therefore, the power loss could be linearized as a function of coulombs squared. With this result, we observed that when the module face was completely grounded with a condensed phase conductor, leakage current exceeded the anticipated corresponding degradation rate relative to the other tests performed in damp heat.

14 SOLAR ENERGY↗

Quark-hadron duality in structure functions

We review recent progress in the study of quark-hadron duality in electron-nucleon structure functions. New developments include insights into the local aspects of duality obtained using truncated moments of structure functions, which allow duality-violating higher-twist contributions to be identified in individual resonance regions. Preliminary studies of pion electropro-duction have also showed the first glimpses of duality in semi-inclusive cross sections, which if confirmed would greatly expand the scope of constraining the flavor and spin dependence of parton distributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Two-nucleon correlation effects in knockout reactions from {sup 12}C

Reactions that involve the direct and sudden removal of a pair of like or unlike nucleons from a fast projectile beam by a light target nucleus are considered. Specifically, we study the three two-nucleon removal channels from {sup 12}C that populate final states in the {sup 10}Be, {sup 10}B, and {sup 10}C reaction residues. The calculated two-nucleon removal cross sections and the residue momentum distributions are compared with available high-energy data at 250, 1050, and 2010 MeV per nucleon, i.e., data that are inclusive with respect to the bound final states of the residues. The measured np removal cross sections only are significantly greater than the values calculated, suggesting that the reaction mechanism observes enhanced np spatial correlations compared to those present in the shell-model wave functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Spin-aligned neutron-proton pairs in N=Z nuclei

A study is carried out on the role of the aligned neutron-proton pair with angular momentum J=9 and isospin T=0 in the low-energy spectroscopy of the N=Z nuclei {sup 96}Cd, {sup 94}Ag, and {sup 92}Pd. Shell-model wave functions resulting from realistic interactions are analyzed in terms of a variety of two-nucleon pairs corresponding to different choices of their coupled angular momentum J and isospin T. The analysis is performed exactly for four holes ({sup 96}Cd) and carried further for six and eight holes ({sup 94}Ag and {sup 92}Pd) by means of a mapping to an appropriate version of the interacting boson model. The study allows the identification of the strengths and deficiencies of the aligned-pair approximation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

An Adaptive Sequential Design for Model Discrimination and Parameter Estimation in Non-Linear Nested Models

The DKL-optimality criterion has been recently proposed for the dual problem of model discrimination and parameter estimation, for the case of two rival models. A sequential version of the DKL-optimality criterion is herein proposed in order to discriminate and efficiently estimate more than two nested non-linear models. Our sequential method is inspired by the procedure of Biswas and Chaudhuri (2002), which is however useful only in the set up of nested linear models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

From Buscher Duality to Poisson-Lie T-Plurality on Supermanifolds

In this review paper we summarize basic concepts of T-duality. Starting from the simplest case of abelian T-duality, we show the techniques used for finding the dual model and summarize developments in the field of Poisson-Lie T-duality/plurality, which deals with non-abelian groups. We also mention possible extension of T-duality to supermanifolds.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Dosimetric properties of a proton beamline dedicated to the treatment of ocular disease

Purpose: A commercial proton eyeline has been developed to treat ocular disease. Radiotherapy of intraocular lesions (e.g., uveal melanoma, age-related macular degeneration) requires sharp dose gradients to avoid critical structures like the macula and optic disc. A high dose rate is needed to limit patient gazing times during delivery of large fractional dose. Dose delivery needs to be accurate and predictable, not in the least because current treatment planning algorithms have limited dose modeling capabilities. The purpose of this paper is to determine the dosimetric properties of a new proton eyeline. These properties are compared to those of existing systems and evaluated in the context of the specific clinical requirements of ocular treatments. Methods: The eyeline is part of a high-energy, cyclotron-based proton therapy system. The energy at the entrance of the eyeline is 105 MeV. A range modulator (RM) wheel generates the spread-out Bragg peak, while a variable range shifter system adjusts the range and spreads the beam laterally. The range can be adjusted from 0.5 up to 3.4 g/cm{sup 2}; the modulation width can be varied in steps of 0.3 g/cm{sup 2} or less. Maximum field diameter is 2.5 cm. All fields can be delivered with a dose rate of 30 Gy/min or more. The eyeline is calibrated according to the IAEA TRS-398 protocol using a cylindrical ionization chamber. Depth dose distributions and dose/MU are measured with a parallel-plate ionization chamber; lateral profiles with radiochromic film. The dose/MU is modeled as a function of range, modulation width, and instantaneous MU rate with fit parameters determined per option (RM wheel). Results: The distal fall-off of the spread-out Bragg peak is 0.3 g/cm{sup 2}, larger than for most existing systems. The lateral penumbra varies between 0.9 and 1.4 mm, except for fully modulated fields that have a larger penumbra at skin. The source-to-axis distance is found to be 169 cm. The dose/MU shows a strong dependence on range (up to 4%/mm). A linear increase in dose/MU as a function of instantaneous MU rate is observed. The dose/MU model describes the measurements with an accuracy of ±2%. Neutron dose is found to be 146 ± 102 μSv/Gy at the contralateral eye and 19 ± 13 μSv/Gy at the chest. Conclusions: Measurements show the proton eyeline meets the requirements to effectively treat ocular disease.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

HHL algorithm with mapping function and enhanced sampling for model predictive control in microgrids

Here, this paper presents a refined quantum Harrow Hassidim Lloyd (HHL) algorithm for microgrid control. The first novelty of the developed method is that a mapping shift function enables the original HHL algorithm to handle general linear equations with non-singular and indefinite matrix. Second, a method of Matrix Extension for Amplifying Sampling Probabilities of Intended Solution (ME-ASPI) is proposed to design the reformulated linear algebraic equations, allowing for improved sampling efficiency of the quantum tomography in the refined HHL algorithm. Then, we applied the method to solve the model predictive control (MPC) problem in nonlinear dynamical microgrids. Specifically, with the ME-ASPI method, the refined HHL algorithm can effectively obtain the intended partial optimal control inputs for MPC. The optimization of quadratic programming problem in each time step of MPC is transformed into a linear system problem, which is addressed by the proposed quantum solver through using only partial information, with the time complexity improved from $\mathscr{O}(\mathscr{N}^{2.37286})$ classically to $\mathscr{O}(\mathscr{N}^{2} log \mathscr{N}$ x $p$ log $p)$ in quantum. Numerical examples have validated the effectiveness of the refined HHL algorithm with the proposed mapping function and the ME-ASPI method. By leveraging quantum properties, the proposed method provides a hybrid quantum–classical framework for microgrid control. This generic method can also potentially tackle many other challenges in analyzing and controlling general complex engineered systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Projecting Antarctica's contribution to future sea level rise from basal ice shelf melt using linear response functions of 16 ice sheet models (LARMIP-2)

Abstract. The sea level contribution of the Antarctic ice sheet constitutes a large uncertainty in future sea level projections. Here we apply a linear response theory approach to 16 state-of-the-art ice sheet models to estimate the Antarctic ice sheet contribution from basal ice shelf melting within the 21st century. The purpose of this computation is to estimate the uncertainty of Antarctica's future contribution to global sea level rise that arises from large uncertainty in the oceanic forcing and the associated ice shelf melting. Ice shelf melting is considered to be a major if not the largest perturbation of the ice sheet's flow into the ocean. However, by computing only the sea level contribution in response to ice shelf melting, our study is neglecting a number of processes such as surface-mass-balance-related contributions. In assuming linear response theory, we are able to capture complex temporal responses of the ice sheets, but we neglect any self-dampening or self-amplifying processes. This is particularly relevant in situations in which an instability is dominating the ice loss. The results obtained here are thus relevant, in particular wherever the ice loss is dominated by the forcing as opposed to an internal instability, for example in strong ocean warming scenarios. In order to allow for comparison the methodology was chosen to be exactly the same as in an earlier study (Levermann et al., 2014) but with 16 instead of 5 ice sheet models. We include uncertainty in the atmospheric warming response to carbon emissions (full range of CMIP5 climate model sensitivities), uncertainty in the oceanic transport to the Southern Ocean (obtained from the time-delayed and scaled oceanic subsurface warming in CMIP5 models in relation to the global mean surface warming), and the observed range of responses of basal ice shelf melting to oceanic warming outside the ice shelf cavity. This uncertainty in basal ice shelf melting is then convoluted with the linear response functions of each of the 16 ice sheet models to obtain the ice flow response to the individual global warming path. The model median for the observational period from 1992 to 2017 of the ice loss due to basal ice shelf melting is 10.2 mm, with a likely range between 5.2 and 21.3 mm. For the same period the Antarctic ice sheet lost mass equivalent to 7.4 mm of global sea level rise, with a standard deviation of 3.7 mm (Shepherd et al., 2018) including all processes, especially surface-mass-balance changes. For the unabated warming path, Representative Concentration Pathway 8.5 (RCP8.5), we obtain a median contribution of the Antarctic ice sheet to global mean sea level rise from basal ice shelf melting within the 21st century of 17 cm, with a likely range (66th percentile around the mean) between 9 and 36 cm and a very likely range (90th percentile around the mean) between 6 and 58 cm. For the RCP2.6 warming path, which will keep the global mean temperature below 2 ∘C of global warming and is thus consistent with the Paris Climate Agreement, the procedure yields a median of 13 cm of global mean sea level contribution. The likely range for the RCP2.6 scenario is between 7 and 24 cm, and the very likely range is between 4 and 37 cm. The structural uncertainties in the method do not allow for an interpretation of any higher uncertainty percentiles. We provide projections for the five Antarctic regions and for each model and each scenario separately. The rate of sea level contribution is highest under the RCP8.5 scenario. The maximum within the 21st century of the median value is 4 cm per decade, with a likely range between 2 and 9 cm per decade and a very likely range between 1 and 14 cm per decade.

54 ENVIRONMENTAL SCIENCES↗

TRANSFORM - TRANsient Simulation Framework of Reconfigurable Models

Existing development tools for early stage design and scoping of energy systems are often time consuming to use, proprietary, and do not contain the necessary function to model complete systems (i.e., controls, primary, and secondary systems) in a common platform. The Modelica programming language based TRANSFORM tool (1) provides a standardized, common simulation environment for early design of energy systems (i.e., power plants), (2) provides a library of baseline component modules to be assembled into full plant models using available geometry, design, and thermal-hydraulic data, (3) defines modeling conventions for interconnecting component models, and (4) establishes user interfaces and support tools to facilitate simulation development (i.e., configuration and parameterization), execution, and results display and capture.

Greenwood, Michael S↗

Guided search for desired functional responses via Bayesian optimization of generative model: Hysteresis loop shape engineering in ferroelectrics

Advances in theoretical modeling across multiple disciplines have yielded generative models capable of high veracity in predicting macroscopic functional responses of materials emerging as a result of complex non-local interactions. Correspondingly, of interest is the inverse problem of finding the model parameter that will yield desired macroscopic responses, such as stress–strain curves, ferroelectric hysteresis loops, etc. Here, we suggest and implement Gaussian process based methods that allow to effectively sample the degenerate parameter space of a complex non-local model to output regions of parameter space which yield desired functionalities. In this work, we discuss the specific adaptation of the acquisition function and sampling function to make the process efficient and balance the efficient exploration of parameter space for multiple possible minima and exploitation to densely sample the regions of interest where target behaviors are optimized. Additionally, this approach is illustrated via the hysteresis loop engineering in ferroelectric materials but can be adapted to other functionalities and generative models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Extraction of CP Properties of the H(125) Boson Discovered in Proton-Proton Collisions at√s = 7 and 8 TeV with the CMS Detector at the LHC

In this thesis we build a novel analysis framework to perform the direct extraction ofall possible effective Higgs boson couplings to the neutral electroweak gauge bosonsin the H → ZZ (*) → 4 channel also referred to as the golden channel. We use analytic expressions of the full decay differential cross sections for the H → V V → 4process, and the dominant irreducible standard model q q → 4 background where¯4 = 2e2µ, 4e, 4µ. Detector effects are included through an explicit convolution ofthese analytic expressions with transfer functions that model the detector responsesas well as acceptance and efficiency effects. Using the full set of decay observables, weconstruct an unbinned 8-dimensional detector level likelihood function which is continuous in the effective couplings, and includes systematics. All potential anomalouscouplings of HV V where V = Z, γ are considered, allowing for general CP even/oddadmixtures and any possible phases. We measure the CP -odd mixing between thetree-level HZZ coupling and higher order CP -odd couplings to be compatible withzero, and in the range [-0.40, 0.43], and the mixing between HZZ tree-level couplingand higher order CP -even coupling to be in the ranges [-0.66, -0.57] U [-0.15, 1.00];namely compatible with a standard model Higgs. We discuss the expected precisionin determining the various HV V couplings in future LHC runs. A powerful and at first glance surprising prediction of the analysis is that with 100-400 fb -1 , the goldenchannel will be able to start probing the couplings of the Higgs boson to diphotons inthe 4 channel. We discuss the implications and further optimization of the methodsfor the next LHC runs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Modeling gas migration through clay-based buffer material using coupled multiphase fluid flow and geomechanics with stress-dependent gas permeability

A model for gas migration through clay-based buffer material is developed for modeling gas generation and migration associated with deep geologic nuclear waste disposal. The model is based on a multiphase fluid flow and geomechanics simulator that is adapted to consider enhanced gas flow when gas pressure is high enough to approach the confining stress magnitude. A key feature in the model is a direct coupling between gas permeability and stress, through a non-linear stress-dependent permeability function. The model was first tested and calibrated by modelling two different laboratory gas migration tests on Wyoming (MX-80) bentonite samples. The calibrated model was then applied to model gas migration through a bentonite buffer of a large-scale gas injection test (Lasgit) conducted at the Äspö Hard Rock Laboratory in Sweden. Observed preferential gas migration along interfaces (between compacted blocks and along the canister surface) required explicit representation of such interfaces in the model. The model with the stress-dependent gas permeability accurately captured observed experimental responses in terms of gas breakthrough time, peak gas pressure, and cumulative gas flow rates. The calibrated model was finally applied to simulate migration of hydrogen gas generated within a breached nuclear waste canister over 10,000 years, involving migration of much larger gas volumes. For the considered gas generation rate and host rock properties, the generated gas could migrate through the bentonite buffer and released into the surrounding host rock at a maximum gas pressure somewhat higher than the initial total stress, though a significant amount of hydrogen remained within the buffer. This modelling sets the stage for further detailed analysis of the impact of hydrogen gas generation on the long-term performance of nuclear waste repositories.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

R-Functions Method in the Mathematical Modeling of Convective Heat Exchange in an Octahedral Fuel Assembly with 37 Fuel Elements

We consider conjugate boundary-value problems of heat exchange for the cases where a viscous incompressible liquid moves through channels with noncanonical cross section flowing around a bundle of rods. The influence of the type of packing on the velocity and temperature distributions is investigated. For the solution, we use the R-functions method in combination with the Ritz variational method. We consider the cases of cyclic, staggered, and rectangular packing of fuel elements.

97 MATHEMATICS AND COMPUTING↗

GDSA PFLOTRAN Development (FY2021)

The Spent Fuel & Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). A high priority for SFWST disposal R&D is to develop a disposal system modeling and analysis capability for evaluating disposal system performance for nuclear waste in geologic media. This report describes fiscal year (FY) 2021 advances of the PFLOTRAN Development group of the SFWST Campaign. The mission of this group is to develop a geologic disposal system modeling capability for nuclear waste that can be used to probabilistically assess the performance of generic disposal concepts. In FY 2021, development proceeded along three main thrusts: software infrastructure, code performance, and process model advancement. Software infrastructure improvements included implementing an Agile software development framework and making improvements to the QA Test Suite. Code performance improvements included development of advanced linear and nonlinear solvers as well as design of flexible smoothing algorithms for capillary pressure functions. Process modeling advancements included the addition of flexible thermal conductivity function definitions and refinement of multi-continuum reactive transport to support Sandia’s participation in DECOVALEX

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

PFLOTRAN Development FY2021

The Spent Fuel & Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). A high priority for SFWST disposal R&D is to develop a disposal system modeling and analysis capability for valuating disposal system performance for nuclear waste in geologic media. This report describes fiscal year (FY) 2021 advances of the PFLOTRAN Development group of the SFWST Campaign. The mission of this group is to develop a geologic disposal system modeling capability for nuclear waste that can be used to probabilistically assess the performance of generic disposal concepts. In FY 2021, development proceeded along three main thrusts: software infrastructure, code performance, and process model advancement. Software infrastructure improvements included implementing an Agile software development framework and making improvements to the QA Test Suite. Code performance improvements included development of advanced linear and nonlinear solvers as well as design of flexible smoothing algorithms for capillary pressure functions. Process modeling advancements included the addition of flexible thermal conductivity function definitions and refinement of multi-continuum reactive transport to support Sandia’s participation in DECOVALEX. This report fulfills the GDSA PFLOTRAN Development Work Package Level 3 Milestone – PFLOTRAN Development, FY2021, M3SF-21SN010304072.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

STARS DO NOT EAT THEIR YOUNG MIGRATING PLANETS: EMPIRICAL CONSTRAINTS ON PLANET MIGRATION HALTING MECHANISMS

The discovery of ''hot Jupiters'' very close to their parent stars confirmed that Jovian planets migrate inward via several potential mechanisms. We present empirical constraints on planet migration halting mechanisms. We compute model density functions of close-in exoplanets in the orbital semi-major axis-stellar mass plane to represent planet migration that is halted via several mechanisms, including the interior 1:2 resonance with the magnetospheric disk truncation radius, the interior 1:2 resonance with the dust sublimation radius, and several scenarios for tidal halting. The models differ in the predicted power-law dependence of the exoplanet orbital semi-major axis as a function of stellar mass, and thus we also include a power-law model with the exponent as a free parameter. We use a Bayesian analysis to assess the model success in reproducing empirical distributions of confirmed exoplanets and Kepler candidates that orbit interior to 0.1 AU. Our results confirm a correlation of the halting distance with stellar mass. Tidal halting provides the best fit to the empirical distribution of confirmed Jovian exoplanets at a statistically robust level, consistent with the Kozai mechanism and the spin-orbit misalignment of a substantial fraction of hot Jupiters. We can rule out migration halting at the interior 1:2 resonances with the magnetospheric disk truncation radius and the interior 1:2 resonance with the dust disk sublimation radius, a uniform random distribution, and a distribution with no dependence on stellar mass. Note that our results do not rule out Type-II migration, but rather eliminate the role of a circumstellar disk in stopping exoplanet migration. For Kepler candidates, which have a more restricted range in stellar mass compared to confirmed planets, we are unable to discern between the tidal dissipation and magnetospheric disk truncation braking mechanisms at a statistically significant level. The power-law model favors exponents in the range of 0.38-0.9. This is larger than that predicted for tidal halting (0.23-0.33), which suggests that additional physics may be missing in the tidal halting theory.

79 ASTRONOMY AND ASTROPHYSICS↗