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Uncertainty Quantification for Monte Carlo simulations - Paper 18

Uncertainty quantification (UQ) generally speaking refers to a wide variety of specific problems, also pertaining different scientific areas: then studies on Uncertainty Quantification involve many different methodologies, techniques and even terminologies: to be specific we are interested in studying how uncertainties on input physical data needed for Monte Carlo simulations transfer into uncertainties on the physical output of the simulation. We mention that other sources of uncertainty are be present in a simulation environment: they can be ascribed either to model inadequacy (for instance when one neglects atomic lattice at very low energies) or to the numerical procedure involved: for the case of MC simulation the latter corresponds to the statistical error affecting the simulation itself. So in general parameter uncertainties are mixed with other kind of uncertainties. The problem then remains seemingly quite complicated, even in this more specific domain: moreover we should better specify the meaning of the rather undetermined words physical data needed for Monte Carlo simulation. In fact they may refer both those data needed to specify the experimental setup that is going to be simulated - like, e.g., geometrical or composition data, but including also some external conditions applied to the system, like temperature, pressure, electromagnetic fields and so on - and physical data - cross sections or often physical models - required to describe particle transport. All these data are generally affected by uncertainties, which through the process of simulation transfer into uncertainty on its physical outcome. Then, from the MC user's own perspective, input data refers both to those that are under his direct experimental control and to many others, whose values and uncertainties will affect the result of the simulation. In this contribution we will summarize previous results, together with some new ones. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

Efficiency Calibration of 4{pi} NaI(Tl) Gamma-ray Detectors for Plane Sources - Paper 130

4{pi} NaI(Tl) detectors are useful for low level gamma activity measurements due to the near 4{pi} solid angle that can be obtained with them. An analytical theoretical approach is presented here to calculate the absolute efficiencies for this type of detectors. The approach depends on the accurate calculation of two important factors; the path length, d, the photon traverses within the active volume of a gamma detector, and the geometrical solid angle,{Omega}, subtended by the source to the detector at the point of entrance. These two factors are theoretically derived through a straightforward analytical approach. In this work, this model is extended to an isotropic radiating point source, and a thin circular disk source. The results of the present absolute efficiency values were compared with the experimental and M.C. method works reported in the literature. The present theoretical and the experimental efficiency values are in good agreement. The present approach offers a good method to calibrate 4{pi} NaI(Tl) detectors over a large energy range without the need for standard sources, as is the case for experimental methods, nor optimization of detector parameters as for Monte Carlo simulations. Discrepancies with experimental results are reduced to lower than 4%. (author)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Problem of Identification of Phase Transformation Models Used in Simulations of Steels Processing

Accuracy of phase transformation models depends on the correctness of coefficients evaluation, adequate to the investigated material. Dilatometric tests combined with the inverse analysis are used to perform identification. Since the problem is nonlinear, analytical approach is not possible and the inverse solution is transferred into the optimization task. It leads to difficulties typical for optimization of multivariable function such as local minima and lack of proof of the uniqueness. The problem of the effectiveness and uniqueness of the inverse algorithms used for identification of phase transformation models for steels was investigated for two models. The first was a modified JMAK (Johnson–Mehl–Avrami–Kolmogorov) equation. The second was an upgrade of the Leblond equation, in which second-order derivative of the volume fraction with respect to time was introduced. In classical identification, the result for one transformation depends on the coefficients for the remaining transformations and optimization has to be performed several times until the compatibility between transformations is reached. To avoid encountered problems, complex optimization simultaneously for all coefficients in the models was performed. This approach was based on nature-inspired optimization techniques. Models with identified coefficients for various steels were validated in simulations of industrial processes of laminar cooling and continuous annealing of strips.

36 MATERIALS SCIENCE↗

Analysis of fractional-order models for hepatitis B

This paper presents two models for hepatitis B, both given by fractional differential equations. The first model is formulated without parameters that indicate drug therapy, while the second one considers the drug therapy. The basic reproduction number and the stability analysis are considered for both models. Moreover, some numerical simulations by nonstandard finite difference schemes are presented. The numerical results show that the solutions converges to an equilibrium point as predicted in the stability analysis.

97 MATHEMATICS AND COMPUTING↗

Inverse transport calculations in optical imaging with subspace optimization algorithms

Inverse boundary value problems for the radiative transport equation play an important role in optics-based medical imaging techniques such as diffuse optical tomography (DOT) and fluorescence optical tomography (FOT). Despite the rapid progress in the mathematical theory and numerical computation of these inverse problems in recent years, developing robust and efficient reconstruction algorithms remains a challenging task and an active research topic. We propose here a robust reconstruction method that is based on subspace minimization techniques. The method splits the unknown transport solution (or a functional of it) into low-frequency and high-frequency components, and uses singular value decomposition to analytically recover part of low-frequency information. Minimization is then applied to recover part of the high-frequency components of the unknowns. We present some numerical simulations with synthetic data to demonstrate the performance of the proposed algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Theoretical and experimental investigations on H2 sensing properties of flower-like titanium dioxide

Highlights: • Flower-like rutile TiO{sub 2} has been successfully synthesized. • The unique nanostructure show an great enhanced gas-sensing performance. • A sensing mechanism based on our calculation was proposal. - Abstract: Microstructure and gas sensing properties of partly agglomerating flower-like rutile TiO{sub 2} obtained using a one-pot hydrothermal method was investigated. Test results exhibited an excellent sensitivity to H{sub 2} gas and stable reproducibility. Further, we performed a first principles calculation of an established surface model to delve into the sensing mechanism. Adsorbed oxygen preferred to locate upon the Ti{sub 5c} site, while the electronic structure of surface had rather weak changes after hydrogen adsorption. This simulation may pave a new path to further discover the sensing mechanism of rutile TiO{sub 2}-based gas sensor.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Analytical spatiotemporal soliton solutions to (3+1)-dimensional cubic-quintic nonlinear Schroedinger equation with distributed coefficients

We obtain exact spatiotemporal periodic traveling wave solutions to the generalized (3+1)-dimensional cubic-quintic nonlinear Schroedinger equation with spatial distributed coefficients. For restrictive parameters, these periodic wave solutions acquire the form of localized spatial solitons. Such solutions exist under certain conditions, and impose constraints on the functions describing dispersion, nonlinearity, and gain (or loss). We then demonstrate the nonlinear tunneling effects and controllable compression technique of three-dimensional bright and dark solitons when they pass unchanged through the potential barriers and wells affected by special choices of the diffraction and/or the nonlinearity parameters. Direct numerical simulation has been performed to show the stable propagation of bright soliton with 5% white noise perturbation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Numerical study of self modulation instability of 1 nC electron bunch at ATF

The development of self-modulation instability (SMI) is investigated numerically for the 1 nC electron bunch available at Accelerator Test Facility (ATF) of Brookhaven National Laboratory (BNL). Possible experiment based on the simulation results is proposed. All the simulations are performed with the 2D-cylindrically symmetric particle-in-cell code.

43 PARTICLE ACCELERATORS↗

Merging of high speed argon plasma jets

Formation of an imploding plasma liner for the plasma liner experiment (PLX) requires individual plasma jets to merge into a quasi-spherical shell of plasma converging on the origin. Understanding dynamics of the merging process requires knowledge of the plasma phenomena involved. We present results from the study of the merging of three plasma jets in three dimensional geometry. The experiments were performed using HyperV Technologies Corp. 1 cm Minirailguns with a preionized argon plasma armature. The vacuum chamber partially reproduces the port geometry of the PLX chamber. Diagnostics include fast imaging, spectroscopy, interferometry, fast pressure probes, B-dot probes, and high speed spatially resolved photodiodes, permitting measurements of plasma density, temperature, velocity, stagnation pressure, magnetic field, and density gradients. These experimental results are compared with simulation results from the LSP 3D hybrid PIC code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

The effect of initial conditions on the electromagnetic radiation generation in type III solar radio bursts

Extensive particle-in-cell simulations of fast electron beams injected in a background magnetised plasma with a decreasing density profile were carried out. These simulations were intended to further shed light on a newly proposed mechanism for the generation of electromagnetic waves in type III solar radio bursts [D. Tsiklauri, Phys. Plasmas, 18, 052903 (2011)]. The numerical simulations were carried out using different density profiles and fast electron distribution functions. It is shown that electromagnetic L and R modes are excited by the transverse current, initially imposed on the system. In the course of the simulations, no further interaction of the electron beam with the background plasma could be observed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Physical mechanisms of self-organization and formation of current patterns in gas discharges of the Townsend and glow types

The paper discusses current filamentation and formation of current structures (in particular, hexagonal current patterns) in discharges of the Townsend and glow types. The aim of the paper, which is in part a review, is to reveal basic reasons for formation of current patterns in different cases, namely, in dielectric barrier discharge, discharge with semiconductor cathode, and micro-discharge between metallic electrodes. Pursuing this goal, we give a very brief review of observations and discuss only those theoretical, computational, and experimental papers that shed light on the physical mechanisms involved. The mechanisms are under weak currents—the thermal expansion of the gas as a result of Joule heating; under enhanced currents—the electric field and ionization rate redistribution induced by space charge. Both mechanisms lead to instability of the homogeneous discharges. In addition, we present new results of numerical simulations of observed short-living current filaments which are chaotic in space and time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Simulation studies on the standing and traveling wave thermoacoustic prime movers

Thermoacoustic systems have been a focus of recent research due to its structural simplicity, high reliability due to absence of moving parts, and can be driven by low grade energy such as fuel, gas, solar energy, waste heat etc. There has been extensive research on both standing wave and traveling wave systems. Towards the development of such systems, simulations can be carried out by several methods such as (a) solving the energy equation, (b) enthalpy flow model, (c) DeltaEC, a free software available from LANL, USA (d) Computational Fluid Dynamics (CFD) etc. We present here the simulation studies of standing wave and traveling wave thermoacoustic prime movers using CFD and DeltaEC. The CFD analysis is carried out using Fluent 6.3.26, incorporating the necessary boundary conditions with different working fluids at different operating pressures. The results obtained by CFD are compared with those obtained using DeltaEC. Also, the CFD simulation of the thermoacoustically driven refrigerator is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantification of initial-data uncertainty on a shock-accelerated gas cylinder

We quantify initial-data uncertainties on a shock accelerated heavy-gas cylinder by two-dimensional well-resolved direct numerical simulations. A high-resolution compressible multicomponent flow simulation model is coupled with a polynomial chaos expansion to propagate the initial-data uncertainties to the output quantities of interest. The initial flow configuration follows previous experimental and numerical works of the shock accelerated heavy-gas cylinder. We investigate three main initial-data uncertainties, (i) shock Mach number, (ii) contamination of SF{sub 6} with acetone, and (iii) initial deviations of the heavy-gas region from a perfect cylindrical shape. The impact of initial-data uncertainties on the mixing process is examined. The results suggest that the mixing process is highly sensitive to input variations of shock Mach number and acetone contamination. Additionally, our results indicate that the measured shock Mach number in the experiment of Tomkins et al. [“An experimental investigation of mixing mechanisms in shock-accelerated flow,” J. Fluid. Mech. 611, 131 (2008)] and the estimated contamination of the SF{sub 6} region with acetone [S. K. Shankar, S. Kawai, and S. K. Lele, “Two-dimensional viscous flow simulation of a shock accelerated heavy gas cylinder,” Phys. Fluids 23, 024102 (2011)] exhibit deviations from those that lead to best agreement between our simulations and the experiment in terms of overall flow evolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A plasma source driven predator-prey like mechanism as a potential cause of spiraling intermittencies in linear plasma devices

Three-dimensional global drift fluid simulations are carried out to analyze coherent plasma structures appearing in the NAGDIS-II linear device (nagoya divertor plasma Simulator-II). The numerical simulations reproduce several features of the intermittent spiraling structures observed, for instance, statistical properties, rotation frequency, and the frequency of plasma expulsion. The detailed inspection of the three-dimensional plasma dynamics allows to identify the key mechanism behind the formation of these intermittent events. The resistive coupling between electron pressure and parallel electric field in the plasma source region gives rise to a quasilinear predator-prey like dynamics where the axisymmetric mode represents the prey and the spiraling structure with low azimuthal mode number represents the predator. This interpretation is confirmed by a reduced one-dimensional quasilinear model derived on the basis of the findings in the full three-dimensional simulations. The dominant dynamics reveals certain similarities to the classical Lotka-Volterra cycle.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Superconducting tantalum nitride-based normal metal-insulator-superconductor tunnel junctions

We report the development of superconducting tantalum nitride (TaN{sub x}) normal metal-insulator-superconductor (NIS) tunnel junctions. For the insulating barrier, we used both AlO{sub x} and TaO{sub x} (Cu-AlO{sub x}-Al-TaN{sub x} and Cu-TaO{sub x}-TaN{sub x}), with both devices exhibiting temperature dependent current-voltage characteristics which follow the simple one-particle tunneling model. The superconducting gap follows a BCS type temperature dependence, rendering these devices suitable for sensitive thermometry and bolometry from the superconducting transition temperature T{sub C} of the TaN{sub x} film at ∼5 K down to ∼0.5 K. Numerical simulations were also performed to predict how junction parameters should be tuned to achieve electronic cooling at temperatures above 1 K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Note: Numerical simulation and experimental validation of accelerating voltage formation for a pulsed electron accelerator

This paper describes the development of a computation model of a pulsed voltage generator for a repetitive electron accelerator. The model is based on a principle circuit of the generator, supplemented with the parasitics elements of the construction. Verification of the principle model was achieved by comparison of simulation with experimental results, where reasonable agreement was demonstrated for a wide range of generator load resistance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Modification of vortex dynamics and transport properties of transitional axisymmetric jets using zero-net-mass-flux actuation

We study the near field of a zero-net-mass-flux (ZNMF) actuated round jet using direct numerical simulations. The Reynolds number of the jet Re{sub D} = 2000 and three ZNMF actuators are used, evenly distributed over a circle, and directed towards the main jet. The actuators are triggered in phase, and have a relatively low momentum coefficient of C{sub μ} = 0.0049 each. We study four different control frequencies with Strouhal numbers ranging from St{sub D} = 0.165 to St{sub D} = 1.32; next to that, also two uncontrolled baseline cases are included in the study. We find that this type of ZNMF actuation leads to strong deformations of the near-field jet region that are very similar to those observed for non-circular jets. At the end of the jet's potential core (x/D = 5), the jet-column cross section is deformed into a hexagram-like geometry that results from strong modifications of the vortex structures. Two mechanisms lead to these modifications, i.e., (i) self-deformation of the jet's primary vortex rings started by distortions in their azimuthal curvature by the actuation, and (ii) production of side jets by the development and subsequent detachment of secondary streamwise vortex pairs. Further downstream (x/D = 10), the jet transforms into a triangular pattern, as the sharp corner regions of the hexagram entrain fluid and spread. We further investigate the global characteristics of the actuated jets. In particular when using the jet preferred frequency, i.e., St{sub D} = 0.33, parameters such as entrainment, centerline decay rate, and mean turbulent kinetic energy are significantly increased. Furthermore, high frequency actuation, i.e., St{sub D} = 1.32, is found to suppress the mechanisms leading to large scale structure growth and turbulent kinetic energy production. The simulations further include a passive scalar equation, and passive scalar mixing is also quantified and visualized.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Asynchronous symmetry-based sequences for homonuclear dipolar recoupling in solid-state nuclear magnetic resonance

We show a theoretical framework, based on triple-mode Floquet theory, to analyze recoupling sequences derived from symmetry-based pulse sequences, which have a non-vanishing effective field and are not rotor synchronized. We analyze the properties of one such sequence, a homonuclear double-quantum recoupling sequence derived from the C7{sub 2}{sup 1} sequence. The new asynchronous sequence outperforms the rotor-synchronized version for spin pairs with small dipolar couplings in the presence of large chemical-shift anisotropy. The resonance condition of the new sequence is analyzed using triple-mode Floquet theory. Analytical calculations of second-order effective Hamiltonian are performed to compare the efficiency in suppressing second-order cross terms. Experiments and numerical simulations are shown to corroborate the results of the theoretical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗