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The original version of this article unfortunately contained a mistake in the text of the entire article. The word “IL-39” should read as “meteorin-like protein”. This has been corrected with this correction.
Some of the values in Table 3 of the original publication inadvertently contained discrepancies with the literature from which they were taken. A corrected version of Table 3 can be found below; the values which have been corrected now appear in bold text (row: Romero-Farina G).
The MPACT code, being developed collaboratively by the University of Michigan and Oak Ridge National Laboratory, is the primary deterministic neutron transport solver being deployed within the Virtual Environment for Reactor Applications (VERA) as part of the Consortium for Advanced Simulation of Light Water Reactors (CASL). In many applications of the MPACT code, transport-corrected scattering has proven to be an obstacle in terms of stability, and considerable effort has been made to try to resolve the convergence issues that arise from it. Most of the convergence problems seem related to the transport-corrected cross sections, particularly when used in the 2D method of characteristics (MOC) solver, which is the focus of this work. Here in this paper, the stability and performance of the 2-D MOC solver in MPACT is evaluated for two iteration schemes: Gauss-Seidel and Jacobi. With the Gauss-Seidel approach, as the MOC solver loops over groups, it uses the flux solution from the previous group to construct the inscatter source for the next group. Alternatively, the Jacobi approach uses only the fluxes from the previous outer iteration to determine the inscatter source for each group. Consequently for the Jacobi iteration, the loop over groups can be moved from the outermost loop$-$as is the case with the Gauss-Seidel sweeper$-$to the innermost loop, allowing for a substantial increase in efficiency by minimizing the overhead of retrieving segment, region, and surface index information from the ray tracing data. Several test problems are assessed: (1) Babcock & Wilcox 1810 Core I, (2) Dimple S01A-Sq, (3) VERA Progression Problem 5a, and (4) VERA Problem 2a. The Jacobi iteration exhibits better stability than Gauss-Seidel, allowing for converged solutions to be obtained over a much wider range of iteration control parameters. Additionally, the MOC solve time with the Jacobi approach is roughly 2.0-2.5× faster per sweep. While the performance and stability of the Jacobi iteration are substantially improved compared to the Gauss-Seidel iteration, it does yield a roughly 8$-$10% increase in the overall memory requirement.
Buoyancy-driven flow models demand a careful treatment of the mass-balance equation to avoid spurious source and sink terms in the non-linear coupling between flow and transport. In the context of finite-elements, it is therefore commonly proposed to employ sufficiently rich pressure spaces, containing piecewise constant shape functions to obtain local or even strong mass-conservation. In three-dimensional computations, this usually requires nonconforming approaches, special meshes or higher order velocities, which make these schemes prohibitively expensive for some applications and complicate the implementation into legacy code. In this paper, we therefore propose a lean and conservatively coupled scheme based on standard stabilized linear equal-order finite elements for the Stokes part and vertex-centered finite volumes for the energy equation. We show that in a weak mass-balance it is possible to recover exact conservation properties by a local flux-correction which can be computed efficiently on the control volume boundaries of the transport mesh. We discuss implementation aspects and demonstrate the effectiveness of the flux-correction by different two- and three-dimensional examples which are motivated by geophysical applications.
Molecular dynamics (MD) simulation has become an important tool for studying micro- or nano-scale dynamics and the statistical properties of fluids and solids. In MD simulations, there are mainly two approaches: equilibrium and non-equilibrium molecular dynamics (EMD and NEMD). In this paper, a new energy conversion based correction (ECBC) method for MD is developed. Unlike the traditional systematic correction based on macroscopic parameters, the ECBC method is developed strictly based on the physical interaction processes between the pair of molecules or atoms. The developed ECBC method can apply to EMD and NEMD directly. While using MD with this method, the difference between the EMD and NEMD is eliminated, and no macroscopic parameters such as external imposed potentials or coefficients are needed. With this method, many limits of using MD are lifted. The application scope of MD is greatly extended.
In this study, two modifications are introduced for improving the accuracy, versatility, and robustness of a class of hybrid methods for radiation transport. In general, such methods are constructed by splitting the radiative flux into collided and uncollided components to which low- and high-resolution angular approximations are applied, respectively. In this work we focus on discrete ordinates discretizations of high and low order. The first modification we introduce changes the way in which the collided component is mapped into the uncollided component at the end of each time step in a simulation. The new mapping is a Nyström-type reconstruction that is applicable to arbitrary discrete ordinates quadratures, is guaranteed to preserve positivity of the solution provided that all ordinate weights are positive, is significantly more accurate than previous methods, and can be readily extended to other discretizations such as moment methods, finite element methods, and diffusion approximations. The second modification leverages integral deferred correction (IDC) to iteratively correct for the splitting error introduced by the inconsistency in angular discretization between the collided and uncollided components, in addition to improving the accuracy of the low-order temporal error that is treated by traditional IDC methods. Numerical tests in one- and two-dimensional geometries are used to demonstrate the increased accuracy and efficiency of the proposed modifications. It is found that the two techniques combined yield methods with solution accuracy and memory requirements comparable to that of monolithic discrete ordinates methods while reducing runtime by as much as a factor of between two and ten, depending on the problem.
Here, neutron multiplicity counting using shift-register calculus is an established technique in the science of international nuclear safeguards for the identification, verification, and assay of special nuclear materials. Typically passive counting is used for Pu and mixed Pu-U items and active methods are used for U materials. Three measured counting rates, singles, doubles and triples are measured and, in combination with a simple analytical point-model, are used to calculate characteristics of the measurement item in terms of known detector and nuclear parameters. However, the measurement problem usually involves more than three quantities of interest, but even in cases where the next higher order count rate, quads, is statistically viable, it is not quantitatively applied because corrections for dead time losses are currently not available in the predominant analysis paradigm. In this work we overcome this limitation by extending the commonly used dead time correction method, developed by Dytlewski, to quads. We also give results for pents, which may be of interest for certain special investigations. Extension to still higher orders, may be accomplished by inspection based on the sequence presented. We discuss the foundations of the Dytlewski method, give limiting cases, and highlight the opportunities and implications that these new results expose. In particular there exist a number of ways in which the new results may be combined with other approaches to extract the correlated rates, and this leads to various practical implementations.
The declared inventory of 235 U in fresh, low enriched uranium, nuclear fuel assemblies is routinely verified by nuclear safeguards inspectorates using the UNCL (Uranium Neutron Collar – Light Water Reactor Fuel) nondestructive assay instrument. The trend in modern fuels is towards higher initial enrichment, which in turn requires a larger number of burnable poison pins with higher Gadolinia concentration to hold down the initial reactivity. UNCL assay error for modern fuel assemblies typically exceeds 10%. The traditional algorithm used to correct the response for burnable poison content needs revision to achieve accuracy comparable to the $\sigma_\text{R}$ of 4.5% expected for poison-free assemblies. Here we review the problem and use a large set of 287 Monte Carlo simulations based on an experimentally benchmarked model corresponding to the 16×16 PWR array used in Brazilian Angra type II and III fuel. Simulated relative responses are used to evaluate the functional form of the poison correction and determine parameters optimal for 16×16 PWR assemblies. This update is conducted using between 4–24 Gadolinia pins ranging 2–11 wt% Gd 2 O 3 with assemblies having mean enrichments ranging 2.5%–5%. Experimental validation of the updated coefficients using seven measurements shows bias is reduced by an order of magnitude and $\sigma_\text{R}$R reduced from 10% to less than 2%. Two updated sets of coefficients are provided, the most accurate of which is directly useable in the existing analysis code (INCC) in use by inspectorate at fuel fabrication facilities.
Because of its simplicity and the ability to produce a stable, slow-propagating crack, the Double-Torsion (DT) method has been used widely for investigating the critical and subcritical propagation of a slow-propagating tensile (mode-I) crack. However, to determine the complex relationship between the crack velocity $\mathcal{v_c}$ vs. the strain energy release rate $\mathscr{G}$ (or the stress intensity factor K) from laboratory measurements, several corrections must be made to account for the impact of sample and crack geometry. Particularly, DT test typically produces a crack with a curved edge profile instead of a straight line, causing the local $\mathcal{v_c}$ and $\mathscr{G}$ vary along the crack front. The experimentally measured $\mathcal{v_c}$ and $\mathscr{G}$ data merely reflect collective, averaged behavior of the crack. This makes inversion for the intrinsic, “true” crack growth kinetics necessary, based upon the knowledge of the crack geometry. Simple and effective correction methods have been proposed and validated for the slow, chemical-reaction-controlled part (Region I) of the $\mathcal{v_c}$-$\mathscr{G}$ curve. However, reliable methods for the highly nonlinear, transport-dominated part (Region II) and its sudden transition to the dynamic propagation part (Region III) are still lacking. Here we propose a method for determining the intrinsic $\mathcal{v_c}$-$\mathscr{G}$ relationship across all three Regions based upon DT test data, using a simple model function and its numerical inversion. The performance of this approach is examined and demonstrated using both synthetic and laboratory data for subcritical crack growth in soda lime glass.
Atomic-scale electron microscopy traditionally probes thin specimens, with thickness below 100 nm, and its feasibility for bulk samples has not been documented. Here in this study, we explore the practicality of scanning transmission electron microscope (STEM) imaging with secondary electrons (SE), using a silicon-wedge specimen having a maximum thickness of 18 μm. We find that the atomic structure is present in the entire thickness range of the SE images although the background intensity increases moderately with thickness. The consistent intensity of secondary electron (SE) images at atomic positions and the modest increase in intensity in between (background) observed in silicon suggest a limited contribution from SEs generated by backscattered electrons, a conclusion supported by our multislice calculations. We conclude that achieving atomic resolution in SE imaging for bulk specimens is indeed attainable using aberration-corrected STEM and that an aberration-corrected scanning electron microscope (SEM) may have the capacity for atomic-level resolution, holding great promise for future strides in materials research.
Accurate identification of chemical phases associated with the electrode and solid-electrolyte interphase (SEI) is critical for understanding and controlling interfacial degradation mechanisms in lithium-containing battery systems. To study these critical battery materials and interfaces X-ray photoelectron spectroscopy (XPS) is a widely used technique that provides quantitative chemical insights. However, due to the fact that a majority of chemical phases relevant to battery interfaces are poor electronic conductors, phase identification that relies primarily on absolute XPS core-level binding-energies (BEs) can be problematic. Charging during XPS measurements leads to BE shifts that can be difficult to correct. These difficulties are often exacerbated by the coexistence of multiple Li-containing phases in the SEI with overlapping XPS core levels. To facilitate accurate phase identification of battery-relevant phases (and electronically insulating phases in general), we propose a straightforward approach for removing charging effects from XPS data sets. We apply this approach to XPS data sets acquired from six battery-relevant inorganic phases including lithium metal (Li0), lithium oxide (Li 2 O), lithium peroxide (Li 2 O 2 ), lithium hydroxide (LiOH), lithium carbonate (Li 2 CO 3 ), and lithium nitride (Li 3 N). Specifically, we demonstrate that BE separations between core levels present in a particular phase (e.g., BE separation between the O 1s and Li 1s core levels in Li 2 O) provide an additional constraint that can significantly improve reliability of phase identification. For phases like Li 2 O 2 and LiOH where the Li-to-O ratios and BE separations are nearly identical, X-ray excited valence-band spectra can provide additional clues that facilitate accurate phase identification. To accurately identity the phases in this study, we show that in situ growth of Li 2 O on Li 0 provides a means for determining absolute core-level positions, where all charging effects can be accurately removed. Finally, as an exemplary case we apply the charge-correction methodology to XPS data acquired from a symmetric cell based on a Li 2 S-P 2 S 5 solid electrolyte. This analysis demonstrates that accurately accounting for XPS BE shifts as a function of current-bias conditions can provide a direct probe of ionic conductivities associated with battery materials.
Ni and Co are critical elements for the world economy and modern technologies. Mafic and ultramafic deposits represent low-grade yet abundant alternatives to traditional Ni and Co ores. Here, in this work, density functional theory (DFT) with the Hubbard U correction (DFT+U) was used to simulate the incorporation of Ni and Co in forsterite (Mg 2 SiO 4 ), the Mg endmember of olivine, a common mineral in mafic and ultramafic rocks. Hubbard U terms for Ni and Co were parametrized using a series of oxide, hydroxide, carbonate, silicate, and sulfide minerals relevant to extraction and recovery of Ni and Co from mafic and ultramafic deposits. Electronic, energetic, magnetic, and structural properties were considered in the parametrization. For each of Ni and Co, an effective Hubbard correction (U eff ) value that optimized agreement with either experimental data or a hybrid exchange-correlation functional for all of the minerals considered is reported. DFT+U ab initio molecular dynamics (AIMD) simulations of Ni and Co incorporated into the M1 and M2 octahedral sites of forsterite were then performed. Ni and Co substitution in the M1 site was more energetically favorable than substitution in the M2 site, in agreement with published partition coefficients. AIMD trajectories were used to compute extended X-ray absorption fine structure (EXAFS) spectra of Ni in the M1 and M2 sites for direct fitting to a published experimental spectrum of Ni in a natural San Carlos olivine sample. The results of the fit indicated that ordering of Ni in the M1 site was not as strong at the low Ni concentrations relevant to mafic and ultramafic silicate minerals as that at the higher concentrations of the Ni-Mg olivine solid solutions studied to date.
Cryogenic four-dimensional scanning transmission electron microscopy (4D-STEM) imaging is a useful technique for studying quantum materials and their interfaces by simultaneously probing charge, lattice, spin, and chemistry on the atomic scale with the sample held at temperatures ranging from room to cryogenic. However, its applications are currently limited by the instabilities of cryo-stages and electronics. To overcome this challenge, we develop an algorithm to effectively correct the complex distortions present in atomic resolution cryogenic 4D-STEM data sets. This method uses nonrigid registration to identify localized distortions in a 4D-STEM and relate them to an undistorted experimental STEM image, followed by a series of affine transformations for distortion corrections. This method allows a minimum loss of information in both reciprocal and real spaces, enabling the reconstruction of sample information from 4D-STEM data sets. This method is computationally cheap, fast, and applicable for on-the-fly data analysis in future in situ cryogenic 4D-STEM experiments.
For a general two-cluster energy transfer network, a new methodology of the generalized quantum kinetic expansion (GQKE) method is developed, which predicts an exact time-convolution equation for the cluster population evolution under the initial condition of the local cluster equilibrium state. The cluster-to-cluster rate kernel is expanded over the inter-cluster couplings. The lowest second-order GQKE rate recovers the multichromophoric Förster theory (MCFT) rate. The higher-order corrections to the MCFT rate are systematically included using the continued fraction resummation form, resulting in the resummed GQKE method. The reliability of the GQKE methodology is verified in two model systems, revealing the relevance of higher-order corrections.
The correction of the self-interaction error that is inherent to all standard density functional theory calculations is an object of increasing interest. In this article, we apply the very recently developed Fermi-orbital based approach for the self-interaction correction [M. R. Pederson et al., J. Chem. Phys. 140, 121103 (2014) and M. R. Pederson, J. Chem. Phys. 142, 064112 (2015)] to a set of different molecular systems. Our study covers systems ranging from simple diatomic to large organic molecules. We focus our analysis on the direct estimation of the ionization potential from orbital eigenvalues. Further, we show that the Fermi orbital positions in structurally similar molecules appear to be transferable.
We revisit the formalism of the spin-adapted, spin-flip (SA-SF) configuration-interaction singles (CIS) method based on a tensor equation-of-motion formalism that affords proper spin eigenstates without sacrificing single-reference simplicity. Matrix elements for SA-SF-CIS are then modified in a manner similar to collinear spin-flip time-dependent density functional theory (SF-TDDFT), to include a DFT exchange-correlation correction. The performance of this method, which we call SA-SF-DFT, is evaluated numerically and we find that it systematically improves the energies of electronic states that exhibit significant spin contamination within the conventional SF-TDDFT approach. The new method cures the state assignment problem that plagues geometry optimizations and ab initio molecular dynamics simulations using traditional SF-TDDFT, without sacrificing computational efficiency, and furthermore provides correct topology at conical intersections, including those that involve the ground state, unlike conventional TDDFT. As such, SA-SF-DFT appears to be a promising method for generating excited-state potential energy surfaces at DFT cost.
We briefly summarize experimental and theoretical results on the rare decay π{sup 0} → e{sup +}e{sup −}. Two-loop QED corrections are reviewed and the bremsstrahlung contribution beyond the soft-photon approximation is analytically calculated. Using the leading logarithm approximation, the possible contribution of QCD corrections is estimated. The complete result can be used to fit the value of the contact interaction coupling χ{sup (r)} to the recent KTeV experiment with the result χ{sup (r)}(M{sub ρ}) = 4.5±1.0.
Aperture alignment is crucial for the diagnosis of neutron imaging because it has significant impact on the coding imaging and the understanding of the neutron source. In our previous studies on the neutron imaging system with coded aperture for large field of view, “residual watermark,” certain extra information that overlies reconstructed image and has nothing to do with the source is discovered if the peak normalization is employed in genetic algorithms (GA) to reconstruct the source image. Some studies on basic properties of residual watermark indicate that the residual watermark can characterize coded aperture and can thus be used to determine the location of coded aperture relative to the system axis. In this paper, we have further analyzed the essential conditions for the existence of residual watermark and the requirements of the reconstruction algorithm for the emergence of residual watermark. A gamma coded imaging experiment has been performed to verify the existence of residual watermark. Based on the residual watermark, a correction method for the aperture misalignment has been studied. A multiple linear regression model of the position of coded aperture axis, the position of residual watermark center, and the gray barycenter of neutron source with twenty training samples has been set up. Using the regression model and verification samples, we have found the position of the coded aperture axis relative to the system axis with an accuracy of approximately 20 μm. Conclusively, a novel approach has been established to correct the coded aperture misalignment for fast neutron coded imaging.