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At least 199 records · Page 11

High-order gradients with the shifted boundary method: An embedded enriched mixed formulation for elliptic PDEs

Here, we propose an extension of the embedded boundary method known as “shifted boundary method” to elliptic diffusion equations in mixed form (e.g., Darcy flow, heat diffusion problems with rough coefficients, etc.). Our aim is to obtain an improved formulation that, for linear finite elements, is at least second-order accurate for both flux and primary variable, when either Dirichlet or Neumann boundary conditions are applied. Following previous work of Nishikawa and Mazaheri in the context of residual distribution methods, we consider the mixed form of the diffusion equation (i.e., with Darcy-type operators), and introduce an enrichment of the primary variable. This enrichment is obtained exploiting the relation between the primary variable and the flux variable, which is explicitly available at nodes in the mixed formulation. The proposed enrichment mimics a formally quadratic pressure approximation, although only nodal unknowns are stored, similar to a linear finite element approximation. We consider both continuous and discontinuous finite element approximations and present two approaches: a non-symmetric enrichment, which, as in the original references, only improves the consistency of the overall method; and a symmetric enrichment, which enables a full error analysis in the classical finite element context. Combined with the shifted boundary method, these two approaches are extended to high-order embedded computations, and enable the approximation of both primary and flux (gradient) variables with second-order accuracy, independently on the type of boundary conditions applied. We also show that the primary variable is third-order accurate, when pure Dirichlet boundary conditions are embedded.

97 MATHEMATICS AND COMPUTING↗

A high order Cartesian grid, finite volume method for elliptic interface problems

We present a higher-order finite volume method for solving elliptic PDEs with jump conditions on interfaces embedded in a 2D Cartesian grid. Second, fourth, and sixth order accuracy is demonstrated on a variety of tests including problems with high-contrast and spatially varying coefficients, large discontinuities in the source term, and complex interface geometries. We include a generalized truncation error analysis based on cell-centered Taylor series expansions, which then define stencils in terms of local discrete solution data and geometric information. In the process, we develop a simple method based on Green's theorem for computing exact geometric moments directly from an implicit function definition of the embedded interface. This approach produces stencils with a simple bilinear representation, where spatially-varying coefficients and jump conditions can be easily included and finite volume conservation can be enforced.

97 MATHEMATICS AND COMPUTING↗

Uncertainty propagation in feed-forward neural network models

We develop new uncertainty propagation methods for feed-forward neural network architectures with leaky ReLU activation functions subject to random perturbations in the input vectors. In particular, we derive analytical expressions for the probability density function (PDF) of the neural network output and its statistical moments as a function of the input uncertainty and the parameters of the network, i.e., weights and biases. A key finding is that an appropriate linearization of the leaky ReLU activation function yields accurate statistical results even for large perturbations in the input vectors. This can be attributed to the way information propagates through the network. We also propose new analytically tractable Gaussian copula surrogate models to approximate the full joint PDF of the neural network output. To validate our theoretical results, we conduct Monte Carlo simulations and a thorough error analysis on a multi-layer neural network representing a nonlinear integro-differential operator between two polynomial function spaces. Our findings demonstrate excellent agreement between the theoretical predictions and Monte Carlo simulations.

MLP networks↗

Characterisation of the PXIE Allison-type emittance scanner

An Allison-type emittance scanner has been designed for PXIE at FNAL with the goal of providing fast and accurate phase space reconstruction. The device has been modified from previous LBNL/SNS designs to operate in both pulsed and DC modes with the addition of water-cooled front slits. Extensive calibration techniques and error analysis allowed confinement of uncertainty to the <5% level (with known caveats). With a 16-bit, 1 MHz electronics scheme the device is able to analyse a pulse with a resolution of 1 μs, allowing for analysis of neutralisation effects. As a result, this paper describes a detailed breakdown of the R&D, as well as post-run analysis techniques.

43 PARTICLE ACCELERATORS↗

Annotation of DOM metabolomes with an ultrahigh resolution mass spectrometry molecular formula library

Current approaches to analyzing metabolomic data often rely on matching MS/MS fragmentation data to sparse libraries or databases. This approach results in limited identification of features, often with less than 10% of the dataset being annotated. A complementary approach is to assign molecular formula to features based on accurate mass measurements, but the platforms commonly used for metabolomics do not have the needed accuracy or resolving power to do this robustly, particularly for larger molecules. Using our newly modified analysis tool, CoreMS, we generated a library of molecular formula from pooled samples analyzed with LC-21T FT-ICR MS. This library successfully annotated approximately 53.2% of features identified from the exometabolome of marine diatom Phaeodactylum tricornutum – a nearly ten-fold increase over the 5.9% annotation rate achieved using a conventional MS/MS library matching approach. Using this FT-ICR MS library approach, we were able to differentiate differences in the exometabolome of P. tricornutum in iron replete and iron limited conditions, with 668 metabolites being differentially expressed (p < 0.05, 2 x intensity difference) under these conditions. The traditional MS/MS fragmentation-based annotation approach only annotated 61 of these metabolites, while our novel pipeline annotated 450 metabolites and revealed 12 metabolites that were significantly more abundant under low iron conditions. Our results demonstrate the utility of ultrahigh resolution mass spectrometry for generating more comprehensive and confident molecular annotations.

21T-FTICR-MS, CoreMS↗

Round Robin Measurements of Molten Salt Properties for LiF-NaF-KF (FLiNaK) and NaCl-KCl Mixtures

The development, operation, and regulation of nuclear reactors that utilize molten salts as fuel or as heat transfer media require knowledge of the thermal properties of the salt systems and quantification of the corresponding uncertainties. Knowledge of molten salt properties is also necessary for applications in material synthesis, processing, separations, solar thermal power generation, and energy storage. A round robin was conducted with national laboratory and university participants from twenty-one laboratories in five countries to compare property measurements, to better understand uncertainties, and to identify possible best practices. Two salt mixtures, each from a common batch, were distributed to participants for evaluation: equimolar NaCl-KCl and 45.0LiF-13.7NaF-41.3KF mol % (FLiNaK). Measurements were performed to determine the major constituent composition, oxygen content, density, thermal expansivity, melting point, and thermal conductivity. Error analysis was performed on each measurement for uncertainty quantification for each type of property that was explored. Finally, the resulting discussion of the methodologies used in this work is meant to lay the groundwork for the development of standard methods and reference materials for future high-temperature property measurements on halide melts.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Improving Time Step Convergence in an Atmosphere Model With Simplified Physics: The Impacts of Closure Assumption and Process Coupling

Convergence testing is a common practice in the development of dynamical cores of atmospheric models but is not as often exercised for the parameterization of sub-grid physics. An earlier study revealed that the stratiform cloud parameterizations in several predecessors of the Energy Exascale Earth System Model (E3SM) showed strong time-step sensitivity and slower-than-expected convergence when the model's time step was systematically refined. In this work, a simplified atmosphere model is configured that consists of the spectral-element dynamical core of the E3SM atmosphere model coupled with a large-scale condensation parameterization based on commonly used assumptions. This simplified model also resembles E3SM and its predecessors in the numerical implementation of process coupling and shows poor time-step convergence in short ensemble tests. We present a formal error analysis to reveal the expected time-step convergence rate and the conditions for obtaining such convergence. Numerical experiments are conducted to investigate the root causes of convergence problems. We show that revisions in the process coupling and closure assumption help to improve convergence in short simulations using the simplified model; the same revisions applied to a full atmosphere model lead to significant changes in the simulated long-term climate. This work demonstrates that causes of convergence issues in atmospheric simulations can be understood by combining analyses from physical and mathematical perspectives. Addressing convergence issues can help to obtain a discrete model that is more consistent with the intended representation of the physical phenomena.

54 ENVIRONMENTAL SCIENCES↗

Assimilation of X-band Phased-Array Radar Data with EnKF for the Analysis and Warning Forecast of a Tornadic storm

The impact of assimilating China's operational X-band Phased-Array radar's (X-PAR) data on the analysis and warning forecast of the vortex structure and intensity of the June 8, 2018 Foshan, Guangdong province, tornadic storm was investigated for the first time using an Ensemble Kalman Filter (EnKF) data assimilation system. Both radar radial velocity (Vr) and reflectivity (Z) from two S-band operational radars and one X-PAR were assimilated. Deterministic forecasts were launched every 6 min from 05:42 UTC (20 min before the tornado touched down) to 06:00 UTC from the EnKF mean analysis field. Five experiments were conducted to examine the added capability of Z assimilation of the EnKF system, and to investigate the impact of assimilating X-PAR data on the analysis and prediction of the tornadic storm. Compared to the experiment without Z assimilation, the assimilation of Z reduced the analysis error and greatly reduced the forecast error of Z. Furthermore, the assimilation of X-PAR data greatly improved the vortex structure of the tornadic storm at low levels, and improved the intensity of the rear inflow of the tornadic storm, especially with a higher assimilation frequency. Compared to the experiments without X-PAR data assimilation, assimilating X-PAR data improved the predictability of tornadic storm.

54 ENVIRONMENTAL SCIENCES↗

X-ray focusing with efficient high-NA multilayer Laue lenses

Multilayer Laue lenses are volume diffraction elements for the efficient focusing of X-rays. With a new manufacturing technique that we introduced, it is possible to fabricate lenses of sufficiently high numerical aperture (NA) to achieve focal spot sizes below 10 nm. The alternating layers of the materials that form the lens must span a broad range of thicknesses on the nanometer scale to achieve the necessary range of X-ray deflection angles required to achieve a high NA. This poses a challenge to both the accuracy of the deposition process and the control of the materials properties, which often vary with layer thickness. We introduced a new pair of materials—tungsten carbide and silicon carbide—to prepare layered structures with smooth and sharp interfaces and with no material phase transitions that hampered the manufacture of previous lenses. Using a pair of multilayer Laue lenses (MLLs) fabricated from this system, we achieved a two-dimensional focus of 8.4 × 6.8 nm 2 at a photon energy of 16.3 keV with high diffraction efficiency and demonstrated scanning-based imaging of samples with a resolution well below 10 nm. The high NA also allowed projection holographic imaging with strong phase contrast over a large range of magnifications. Furthermore, an error analysis indicates the possibility of achieving 1 nm focusing.

36 MATERIALS SCIENCE↗

Large-scale simulations of Floquet physics on near-term quantum computers

Abstract Periodically driven quantum systems exhibit a diverse set of phenomena but are more challenging to simulate than their equilibrium counterparts. Here, we introduce the Quantum High-Frequency Floquet Simulation (QHiFFS) algorithm as a method to simulate fast-driven quantum systems on quantum hardware. Central to QHiFFS is the concept of a kick operator which transforms the system into a basis where the dynamics is governed by a time-independent effective Hamiltonian. This allows prior methods for time-independent simulation to be lifted to simulate Floquet systems. We use the periodically driven biaxial next-nearest neighbor Ising (BNNNI) model, a natural test bed for quantum frustrated magnetism and criticality, as a case study to illustrate our algorithm. We implemented a 20-qubit simulation of the driven two-dimensional BNNNI model on Quantinuum’s trapped ion quantum computer. Our error analysis shows that QHiFFS exhibits not only a cubic advantage in driving frequency ω but also a linear advantage in simulation time t compared to Trotterization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Domain decomposition and multiscale mortar mixed finite element methods for linear elasticity with weak stress symmetry

Two non-overlapping domain decomposition methods are presented for the mixed finite element formulation of linear elasticity with weakly enforced stress symmetry. The methods utilize either displacement or normal stress Lagrange multiplier to impose interface continuity of normal stress or displacement, respectively. By eliminating the interior subdomain variables, the global problem is reduced to an interface problem, which is then solved by an iterative procedure. The condition number of the resulting algebraic interface problem is analyzed for both methods. A multiscale mortar mixed finite element method for the problem of interest on non-matching multiblock grids is also studied. It uses a coarse scale mortar finite element space on the non-matching interfaces to approximate the trace of the displacement and impose weakly the continuity of normal stress. A priori error analysis is performed. It is shown that, with appropriate choice of the mortar space, optimal convergence on the fine scale is obtained for the stress, displacement, and rotation, as well as some superconvergence for the displacement. Computational results are presented in confirmation of the theory of all proposed methods.

Mathematics↗

A nonlinear Stokes–Biot model for the interaction of a non-Newtonian fluid with poroelastic media

We develop and analyze a model for the interaction of a quasi-Newtonian free fluid with a poroelastic medium. The flow in the fluid region is described by the nonlinear Stokes equations and in the poroelastic medium by the nonlinear quasi-static Biot model. Equilibrium and kinematic conditions are imposed on the interface. We establish existence and uniqueness of a solution to the weak formulation and its semidiscrete continuous-in-time finite element approximation. We present error analysis, complemented by numerical experiments.

Mathematics↗

Adaptive two-regime method: Application to front propagation

The Adaptive Two-Regime Method (ATRM) is developed for hybrid (multiscale) stochastic simulation of reaction-diffusion problems. It efficiently couples detailed Brownian dynamics simulations with coarser lattice-based models. The ATRM is a generalization of the previously developed Two-Regime Method [Flegg et al., J. R. Soc., Interface 9, 859 (2012)] to multiscale problems which require a dynamic selection of regions where detailed Brownian dynamics simulation is used. Typical applications include a front propagation or spatio-temporal oscillations. In this paper, the ATRM is used for an in-depth study of front propagation in a stochastic reaction-diffusion system which has its mean-field model given in terms of the Fisher equation [R. Fisher, Ann. Eugen. 7, 355 (1937)]. It exhibits a travelling reaction front which is sensitive to stochastic fluctuations at the leading edge of the wavefront. Previous studies into stochastic effects on the Fisher wave propagation speed have focused on lattice-based models, but there has been limited progress using off-lattice (Brownian dynamics) models, which suffer due to their high computational cost, particularly at the high molecular numbers that are necessary to approach the Fisher mean-field model. By modelling only the wavefront itself with the off-lattice model, it is shown that the ATRM leads to the same Fisher wave results as purely off-lattice models, but at a fraction of the computational cost. The error analysis of the ATRM is also presented for a morphogen gradient model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Design, development, and acceleration trials of radio-frequency quadrupole

A deuteron radio frequency quadrupole (RFQ) accelerator has been designed, fabricated, and tested at BARC, which will be used for neutron generation. The RFQ operates at a frequency of 350 MHz and needs an inter-vane voltage of 44 kV to accelerate the deuteron beam to 400 keV within a length of 1.03 m. The error analysis shows that the offset of two opposite vanes in the same direction by 100 μm leads to a change in resonant frequency by 1.3 MHz and a significant change of fields in the quadrants (∼±40% with respect to average field). From the 3D analysis, we have observed that the unwanted dipole mode frequencies are very near to the quadrupole mode frequency which will make structure sensitive to the perturbations. In order to move the dipole modes away from the quadrupole modes, we have used the dipole stabilizer rods. The 5 wire transmission line theory was used to study the perturbative analysis of the RFQ and based on this a computer program has been written to tune the cavity to get required field distribution. Based on these studies, a 1.03 m long RFQ made of OFE copper has been fabricated and tested. Even though the RFQ was designed for deuteron (D{sup +}) beam, we tested it by accelerating both the proton (H{sup +}) and D{sup +} beams. The RFQ was operated in pulsed mode and accelerated both H{sup +} and D{sup +} beams to designed values of 200 and 400 keV, respectively. The measured parameters are in good agreement with the designed values validating our simulations and fabrication processes. In this paper, simulations, RF measurements, and beam commissioning results are presented.

43 PARTICLE ACCELERATORS↗

A novel electron density reconstruction method for asymmetrical toroidal plasmas

A novel reconstruction method is developed for acquiring the electron density profile from multi-channel interferometric measurements of strongly asymmetrical toroidal plasmas. It is based on a regularization technique, and a generalized cross-validation function is used to optimize the regularization parameter with the aid of singular value decomposition. The feasibility of method could be testified by simulated measurements based on a magnetic configuration of the flexible helical-axis heliotron device, Heliotron J, which has an asymmetrical poloidal cross section. And the successful reconstruction makes possible to construct a multi-channel Far-infrared laser interferometry on this device. The advantages of this method are demonstrated by comparison with a conventional method. The factors which may affect the accuracy of the results are investigated, and an error analysis is carried out. Based on the obtained results, the proposed method is highly promising for accurately reconstructing the electron density in the asymmetrical toroidal plasma.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Practical uncertainty reduction and quantification in shock physics measurements

We report the development of a simple error analysis sampling method for identifying intersections and inflection points to reduce total uncertainty in experimental data. This technique was used to reduce uncertainties in sound speed measurements by 80% over conventional methods. Here, we focused on its impact on a previously published set of Mo sound speed data and possible implications for phase transition and geophysical studies. However, this technique's application can be extended to a wide range of experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Model and particle-in-cell simulation of ion energy distribution in collisionless sheath

In this paper, we propose a self-consistent theoretical model, which is described by the ion energy distributions (IEDs) in collisionless sheaths, and the analytical results for different combined dc/radio frequency (rf) capacitive coupled plasma discharge cases, including sheath voltage errors analysis, are compared with the results of numerical simulations using a one-dimensional plane-parallel particle-in-cell (PIC) simulation. The IEDs in collisionless sheaths are performed on combination of dc/rf voltage sources electrodes discharge using argon as the process gas. The incident ions on the grounded electrode are separated, according to their different radio frequencies, and dc voltages on a separated electrode, the IEDs, and widths of energy in sheath and the plasma sheath thickness are discussed. The IEDs, the IED widths, and sheath voltages by the theoretical model are investigated and show good agreement with PIC simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Beam dynamics simulations of post low energy beam transport section in RAON heavy ion accelerator

RAON (Rare isotope Accelerator Of Newness) heavy ion accelerator of the rare isotope science project in Daejeon, Korea, has been designed to accelerate multiple-charge-state beams to be used for various science programs. In the RAON accelerator, the rare isotope beams which are generated by an isotope separation on-line system with a wide range of nuclei and charges will be transported through the post Low Energy Beam Transport (LEBT) section to the Radio Frequency Quadrupole (RFQ). In order to transport many kinds of rare isotope beams stably to the RFQ, the post LEBT should be devised to satisfy the requirement of the RFQ at the end of post LEBT, simultaneously with the twiss parameters small. We will present the recent lattice design of the post LEBT in the RAON accelerator and the results of the beam dynamics simulations from it. In addition, the error analysis and correction in the post LEBT will be also described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗