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At least 343 records · Page 19

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DOE OSTI2014

Exponential time differencing methods with Chebyshev collocation for polymers confined by interacting surfaces

We present a fast and accurate numerical method for the self-consistent field theory calculations of confined polymer systems. It introduces an exponential time differencing method (ETDRK4) based on Chebyshev collocation, which exhibits fourth-order accuracy in temporal domain and spectral accuracy in spatial domain, to solve the modified diffusion equations. Similar to the approach proposed by Hur et al. [Macromolecules 45, 2905 (2012)], non-periodic boundary conditions are adopted to model the confining walls with or without preferential interactions with polymer species, avoiding the use of surface field terms and the mask technique in a conventional approach. The performance of ETDRK4 is examined in comparison with the operator splitting methods with either Fourier collocation or Chebyshev collocation. Numerical experiments show that our exponential time differencing method is more efficient than the operator splitting methods in high accuracy calculations. This method has been applied to diblock copolymers confined by two parallel flat surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

A Study on Reconstruction of Intra-Pin Information in Pin-Wise Reactor Analysis

Along with nodal calculation, accurate pin-wise calculations with parallel computational platforms have been recently developed as alternative tools to nodal methods to maximize core performance and minimize uncertainties used in reactor safety analysis. Therefore, it is necessary to have a method for accurately reconstructing intra-pin information comparable to whole-core transport calculation while being significantly more computationally efficient. In this study, a method to reconstruct intra-pin information (intra-pin reconstruction) is proposed. This method is based on combining the local intra-pin form function with the global homogeneous distribution. The form functions are generated from a single pin calculation with reflective boundary conditions using Serpent 2, a Monte Carlo neutron transport code. The global homogeneous flux was reconstructed using the analytical solution of the diffusion equation due to its superior accuracy and speed compared to other methods. The study here is limited to a two-dimensional two-group problem of rectangular geometric fuel pin element. The pin-wise boundary constraints (BCs) and reference intra-pin power used for reconstruction and comparison were obtained from the Serpent 2 reference calculation. From our study, it is indicated that maximum relative error (MRE) between reconstructed and reference values is within 5%. In addition, a sensitivity study was also performed to assess the feasibility of the method when the proposed method is coupled with a pin-wise calculation. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2015

Controlling the conduction band offset for highly efficient ZnO nanorods based perovskite solar cell

The mechanism of charge recombination at the interface of n-type electron transport layer (n-ETL) and perovskite absorber on the carrier properties in the perovskite solar cell is theoretically studied. By solving the one dimensional diffusion equation with different boundary conditions, it reveals that the interface charge recombination in the perovskite solar cell can be suppressed by adjusting the conduction band offset (ΔE{sub C}) at ZnO ETL/perovskite absorber interface, thus leading to improvements in cell performance. Furthermore, Mg doped ZnO nanorods ETL has been designed to control the energy band levels. By optimizing the doping amount of Mg, the conduction band minimum of the Mg doped ZnO ETL has been raised up by 0.29 eV and a positive ΔE{sub C} of about 0.1 eV is obtained. The photovoltage of the cell is thus significantly increased due to the relatively low charge recombination.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Fast Reactor Core Analysis Using AZNHEX Neutron Diffusion Code

The AZTLAN platform project emerged as an initiative to rank Mexico at a competitive level in software aspects for the analysis of nuclear reactors, in an effort to achieve autonomy in this area. The AZTLAN platform is conformed by a thermo-hydraulic code (AZTHECA), a neutron transport code (AZTRAN) and two neutron diffusion codes (AZKIND, AZNHEX). AZNHEX is a 3D diffusion code that solves numerically the time dependent neutron diffusion equations in hexagonal z-geometry using the RTN0 nodal finite element method. With this code, it is possible to simulate and analyze light water reactors, such as the Russian VVER, and variety of fast reactors. In this work, a sodium-cooled fast reactor core in steady state, with control rods fully withdrawn, is simulated. The comparison and validation of the values obtained with AZNHEX was done with the results obtained with MCNP6 Monte Carlo code.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2014

Phase-field modeling of switchable diode-like current-voltage characteristics in ferroelectric BaTiO{sub 3}

A self-consistent model has been proposed to study the switchable current-voltage (I-V) characteristics in Cu/BaTiO{sub 3}/Cu sandwiched structure combining the phase-field model of ferroelectric domains and diffusion equations for ionic/electronic transport. The electrochemical transport equations and Ginzburg-Landau equations are solved using the Chebyshev collocation algorithm. We considered a single parallel plate capacitor configuration which consists of a single layer BaTiO{sub 3} containing a single tetragonal domain orientated normal to the plate electrodes (Cu) and is subject to a sweep of ac bias from −1.0 to 1.0 V at 25 °C. Our simulation clearly shows rectifying I-V response with rectification ratios amount to 10{sup 2}. The diode characteristics are switchable with an even larger rectification ratio after the polarization direction is flipped. The effects of interfacial polarization charge, dopant concentration, and dielectric constant on current responses were investigated. The switchable I-V behavior is attributed to the polarization bound charges that modulate the bulk conduction.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Pump-probe measurements of the thermal conductivity tensor for materials lacking in-plane symmetry

We previously demonstrated an extension of time-domain thermoreflectance (TDTR) which utilizes offset pump and probe laser locations to measure in-plane thermal transport properties of multilayers. However, the technique was limited to systems of transversely isotropic materials studied using axisymmetric laser intensities. Here, we extend the mathematics so that data reduction can be performed on non-transversely isotropic systems. An analytic solution of the diffusion equation for an N-layer system is given, where each layer has a homogenous but otherwise arbitrary thermal conductivity tensor and the illuminating spots have arbitrary intensity profiles. As a demonstration, we use both TDTR and time-resolved magneto-optic Kerr effect measurements to obtain thermal conductivity tensor elements of <110> α-SiO{sub 2}. We show that the out-of-phase beam offset sweep has full-width half-maxima that contains nearly independent sensitivity to the in-plane thermal conductivity corresponding to the scanning direction. Also, we demonstrate a Nb-V alloy as a low thermal conductivity TDTR transducer layer that helps improve the accuracy of in-plane measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Performance prediction of electrohydrodynamic thrusters by the perturbation method

In this paper, we present a novel method for analyzing electrohydrodynamic (EHD) thrusters. The method is based on a perturbation technique applied to a set of drift-diffusion equations, similar to the one introduced in our previous study on estimating breakdown voltage. The thrust-to-current ratio is generalized to represent the performance of EHD thrusters. We have compared the thrust-to-current ratio obtained theoretically with that obtained from the proposed method under atmospheric air conditions, and we have obtained good quantitative agreement. Also, we have conducted a numerical simulation in more complex thruster geometries, such as the dual-stage thruster developed by Masuyama and Barrett [Proc. R. Soc. A 469, 20120623 (2013)]. We quantitatively clarify the fact that if the magnitude of a third electrode voltage is low, the effective gap distance shortens, whereas if the magnitude of the third electrode voltage is sufficiently high, the effective gap distance lengthens.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Overlapping localized exponential time differencing methods for diffusion problems

The localized exponential time differencing (ETD) based on overlapping domain decomposition has been recently introduced for extreme-scale phase field simulations of coarsening dynamics, which displays excellent parallel scalability in supercomputers. This paper serves as the first step toward building a solid mathematical foundation for this approach. We study the overlapping localized ETD schemes for a model time-dependent diffusion equation discretized in space by the standard central difference. Two methods are proposed and analyzed for solving the fully discrete localized ETD systems: the first one is based on Schwarz iteration applied at each time step and involves solving stationary problems in the subdomains at each iteration, while the second one is based on the Schwarz waveform relaxation algorithm in which time-dependent subdomain problems are solved at each iteration. The convergences of the associated iterative solutions to the corresponding fully discrete localized ETD solution and to the exact semidiscrete solution are rigorously proved. Finally, numerical experiments are also carried out to confirm theoretical results and to compare the performance of the two methods.

58 GEOSCIENCES↗

DOE OSTI2016

Verification of the pin power reconstruction method in NESTLE

NESTLE is a 3D nodal core simulator that solves the few group neutron diffusion equation using the nodal expansion method (NEM) for the steady state (eigenvalue or fixed-source), adjoint (eigenvalue), and transient (eigenvalue or fixed-source) problems. NESTLE has been in use for over 25 years and has been continuously improved and developed. NESTLE can be used to model either Cartesian geometries (for use with typical PWR, BWR fuel assemblies) or hexagonal geometries (for use with VVER and other triangularly pitched fuel assemblies). As part of NESTLE's ongoing verification and validation process, several computational comparisons have been made to quantify the discrepancies in NESTLE's hexagonal pin power reconstruction method. In this paper, we present the results of these code-to-code comparisons and find that the root mean squared (RMS) error in pin power is comparable to other nodal codes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Spin relaxation of radicals in cryptochrome and its role in avian magnetoreception

Long-lived spin coherence and rotationally ordered radical pairs have previously been identified as key requirements for the radical pair mechanism of the avian magnetic compass sense. Both criteria are hard to meet in a biological environment, where thermal motion of the radicals creates dynamic disorder and drives efficient spin relaxation. This has long been cited as a major stumbling block of the radical pair hypothesis. Here we combine Redfield relaxation theory with analytical solutions to a rotational diffusion equation to assess the impact of restricted rotational motion of the radicals on the operation of the compass. The effects of such motions are first investigated generally in small, model systems and are then critically examined in the magnetically sensitive flavin-tryptophan radical pair that is formed photochemically in the proposed magnetoreceptor protein, cryptochrome. We conclude that relaxation is slowest when rotational motion of the radicals within the protein is fast and highly constrained; that in a regime of slow relaxation, the motional averaging of hyperfine interactions has the potential to improve the sensitivity of the compass; and that consideration of motional effects can significantly alter the design criteria for an optimal compass. In addition, we demonstrate that motion of the flavin radical is likely to be compatible with its role as a component of a functioning radical-pair compass, whereas the motion of the tryptophan radical is less ideal, unless it is particularly fast.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Multiple fields in stochastic inflation

Stochastic effects in multi-field inflationary scenarios are investigated. A hierarchy of diffusion equations is derived, the solutions of which yield moments of the numbers of inflationary e-folds. Solving the resulting partial differential equations in multi-dimensional field space is more challenging than the single-field case. A few tractable examples are discussed, which show that the number of fields is, in general, a critical parameter. When more than two fields are present for instance, the probability to explore arbitrarily large-field regions of the potential, otherwise inaccessible to single-field dynamics, becomes non-zero. In some configurations, this gives rise to an infinite mean number of e-folds, regardless of the initial conditions. Another difference with respect to single-field scenarios is that multi-field stochastic effects can be large even at sub-Planckian energy. This opens interesting new possibilities for probing quantum effects in inflationary dynamics, since the moments of the numbers of e-folds can be used to calculate the distribution of primordial density perturbations in the stochastic-δN formalism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Towards high efficiency thin-film crystalline silicon solar cells: The roles of light trapping and non-radiative recombinations

Thin-film solar cells based on silicon have emerged as an alternative to standard thick wafers technology, but they are less efficient, because of incomplete absorption of sunlight, and non-radiative recombinations. In this paper, we focus on the case of crystalline silicon (c-Si) devices, and we present a full analytic electro-optical model for p-n junction solar cells with Lambertian light trapping. This model is validated against numerical solutions of the drift-diffusion equations. We use this model to investigate the interplay between light trapping, and bulk and surface recombination. Special attention is paid to surface recombination processes, which become more important in thinner devices. These effects are further amplified due to the textures required for light trapping, which lead to increased surface area. We show that c-Si solar cells with thickness of a few microns can overcome 20% efficiency and outperform bulk ones when light trapping is implemented. The optimal device thickness in presence of light trapping, bulk and surface recombination, is quantified to be in the range of 10–80 μm, depending on the bulk quality. These results hold, provided the effective surface recombination is kept below a critical level of the order of 100 cm/s. We discuss the possibility of meeting this requirement, in the context of state-of-the-art techniques for light trapping and surface passivation. We show that our predictions are within the capability of present day silicon technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Conservative tightly-coupled simulations of stochastic multiscale systems

Multiphysics problems often involve components whose macroscopic dynamics is driven by microscopic random fluctuations. The fidelity of simulations of such systems depends on their ability to propagate these random fluctuations throughout a computational domain, including subdomains represented by deterministic solvers. When the constituent processes take place in nonoverlapping subdomains, system behavior can be modeled via a domain-decomposition approach that couples separate components at the interfaces between these subdomains. Its coupling algorithm has to maintain a stable and efficient numerical time integration even at high noise strength. We propose a conservative domain-decomposition algorithm in which tight coupling is achieved by employing either Picard's or Newton's iterative method. Coupled diffusion equations, one of which has a Gaussian white-noise source term, provide a computational testbed for analysis of these two coupling strategies. Fully-converged (“implicit”) coupling with Newton's method typically outperforms its Picard counterpart, especially at high noise levels. This is because the number of Newton iterations scales linearly with the amplitude of the Gaussian noise, while the number of Picard iterations can scale superlinearly. At large time intervals between two subsequent inter-solver communications, the solution error for single-iteration (“explicit”) Picard's coupling can be several orders of magnitude higher than that for implicit coupling. Increasing the explicit coupling's communication frequency reduces this difference, but the resulting increase in computational cost can make it less efficient than implicit coupling at similar levels of solution error, depending on the communication frequency of the latter and the noise strength. This trend carries over into higher dimensions, although at high noise strength explicit coupling may be the only computationally viable option.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Predicting Correlation Coefficients for Monte Carlo Eigenvalue Simulations

Monte Carlo methods are most often considered as a reference for neutron transport simulations since very limited approximations are made about nuclear data and system geometry. To report uncertainty of any tally evaluated as generation averages, the sample variance is divided by the number of active generations, which is based on the assumption that the neutron generations are independent. Correlation effects between neutrons in multiplying systems, particularly when performing power iteration to evaluate eigenvalues have been observed in previous work. Neglecting the correlation effect results in an underestimate of uncertainty reported by Monte Carlo calculations. Previous work has also proposed methods to predict the underestimation ratio. Yamamoto et al expanded the fission source distribution with diffusion equation modes, performed numerical simulation of the AR (autoregressive) process of the expansion coefficients and used the correlation of the AR process to predict that of the Monte Carlo eigenvalue simulation. Sutton applied the discretized phase space (DPS) approach to predict the underestimation ratio but the method cannot predict the ratio when one neutron generates offspring in different phase space regions or generates a random number of offspring. This paper presents a method to predict the correlation effect with the model of multi-type branching processes (MBP). The method requires simulations for one generation of neutrons without knowing the source distribution and can predict the underestimation ratio for the cases where the traditional DPS approach does not work. The generation-to-generation correlation determines the convergence rate of active generations, the bias of variance estimator for each generation and the underestimation ratio of variance estimator for tallies averaged over active generations. The generation-to-generation correlation is characterized by the Auto-Correlation Coefficients (ACC) between tallies from different generations. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

TH-EF-207A-07: An Integrated X-Ray/bioluminescence Tomography System for Radiation Guidance and Tumor Evaluation

Purpose: CT is not able to differentiate tumors from surrounding soft tissue. This study is to develop a bioluminescence tomography (BLT) system that is integrated onto our previously developed CT guided small animal arc radiation treatment system (iSMAART) to guide radiation, monitor tumor growth and evaluate therapeutic response. Methods: The BLT system employs a CCD camera coupled with a high speed lens, and is aligned orthogonally to the x-ray beam central axis. The two imaging modalities, CT and BLT, are physically registered through geometrical calibration. The CT anatomy provides an accurate contour of animal surface which is used to construct 3D mesh for BLT reconstruction. Bioluminescence projections are captured from multiple angles, once every 45 degree rotation. The diffusion equation based on analytical Kirchhoff approximation is adopted to model the photon propagation in tissues. A discrete cosine transform based reweighted L1-norm regularization (DCT-re-L1) algorithm is used for BLT reconstruction. Experiments are conducted on a mouse orthotopic prostate tumor model (n=12) to evaluate the BLT performance, in terms of its robustness and accuracy in locating and quantifying the bioluminescent tumor cells. Iodinated contrast agent was injected intravenously to delineate the tumor in CT. The tumor location and volume obtained from CT also serve as a benchmark against BLT. Results: With our cutting edge reconstruction algorithm, BLT is able to accurately reconstruct the orthotopic prostate tumors. The tumor center of mass in BLT is within 0.5 mm radial distance of that in CT. The tumor volume in BLT is significantly correlated with that in CT (R2 = 0.81). Conclusion: The BLT can differentiate, localize and quantify tumors. Together with CT, BLT will provide precision radiation guidance and reliable treatment assessment in preclinical cancer research.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Iterated Discontinuity Factors Based on Reference Outgoing Currents for Discontinuous Finite Element Diffusion

We present a novel formulation for iteratively computing Discontinuity Factors (DF) designed to reproduce reference partial outgoing currents at the interface between macro-regions using Discontinuous Galerkin Finite Elements to solve the multigroup neutron diffusion equation. Similarly, an expression for the boundary coefficients (BCf) is proposed to match the partial outgoing current at vacuum boundaries. Upon convergence, macro-region averaged reaction and leakage rates are preserved. In addition, we consider a source-free steady-state problem depending on the DFs. The existence of a non-trivial solution is due to the non-linearity of the problem. This form greatly simplifies the implementation within Rattlesnake and efficiently converges by updating the DFs and BCfs at every linear iteration of the Preconditioned Jacobian-Free Newton-Krylov solver. The main challenge then lies in determining an appropriate scaling factor to ensure that the initial values for the DFs and BCfs are not too far from their converged value. While this factor does not change the final solution, it has the potential to significantly affect convergence, for purely numerical reasons. An expression based on the reference fission source integral is proposed and satisfying results are presented for problems and compared to Superhomogénéisation (SPH) results with both reflecting and vacuum boundary conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

Iterated Discontinuity Factors Based on Reference Outgoing Currents for Discontinuous Finite Element Diffusion

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2016

Application of the theory of open quantum systems to nuclear physics problems

Quantum diffusion equations with transport coefficients explicitly depending on time are derived from the generalized non-Markovian Langevin equations. The asymptotic behavior of the friction and diffusion coefficients is investigated in the case of the FC and RWA couplings between the collective and internal subsystems. An asymptotic expression is obtained for the propagator of the density matrix of the open quantum system with the general quadratic Hamiltonian, linearly coupled (in coordinate and momentum) to internal degrees of freedom. The effect of different sets of transport coefficients on the decoherence and decay rate of the metastable state is investigated using the master equation for the reduced density matrix of open quantum systems. The developed approach is used to study the capture of the projectile nucleus by the target nucleus at energies near the Coulomb barrier. Capture cross sections in asymmetric reactions are well described with allowance for the calculated capture probabilities. Particular cases where dissipation favors penetration through the potential barrier are found. The generalized Kramers formula for the quasi-stationary decay rate of the quantum metastable systems is analytically derived.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗