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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Communication: Application of state-specific multireference coupled cluster methods to core-level excitations
The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when canonical Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations (SSMRCCSD) are comparable in accuracy to high-level single reference equation-of-motion coupled cluster (EOMCC) formalism. We also demonstrate that the SS-MRCC methods are capable of providing high accuracy results without experiencing numerical problems of the EOMCC methods.
Indentation of a punch with chemical or heat distribution at its base into transversely isotropic half-space: Application to local thermal and electrochemical probes
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Development and application of an instrument for spatially resolved Seebeck coefficient measurements
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Initial Characterization of Unequal-Length, Low-Background Proportional Counters for Absolute Gas-Counting Applications
Abstract. Characterization of two sets of custom unequal length proportional counters is underway at Pacific Northwest National Laboratory (PNNL). These detectors will be used in measurements to determine the absolute activity concentration of gaseous radionuclides (e.g., 37Ar). A set of three detectors has been fabricated based on previous PNNL ultra-low-background proportional counters (ULBPC) designs and now operate in PNNL’s shallow underground counting laboratory. A second set of four counters has also been fabricated using clean assembly of OFHC copper components for use in an above-ground counting laboratory. Characterization of both sets of detectors is underway with measurements of background rates, gas gain, energy resolution, and shielding considerations. These results will be presented along with uncertainty estimates of future absolute gas counting measurements.
Dynamics of coupled simplest chaotic two-component electronic circuits and its potential application to random bit generation
We numerically investigate the possibility of using a coupling to increase the complexity in simplest chaotic two-component electronic circuits operating at high frequency. We subsequently show that complex behaviors generated in such coupled systems, together with the post-processing are suitable for generating bit-streams which pass all the NIST tests for randomness. The electronic circuit is built up by unidirectionally coupling three two-component (one active and one passive) oscillators in a ring configuration through resistances. It turns out that, with such a coupling, high chaotic signals can be obtained. By extracting points at fixed interval of 10 ns (corresponding to a bit rate of 100 Mb/s) on such chaotic signals, each point being simultaneously converted in 16-bits (or 8-bits), we find that the binary sequence constructed by including the 10(or 2) least significant bits pass statistical tests of randomness, meaning that bit-streams with random properties can be achieved with an overall bit rate up to 10×100 Mb/s =1Gbit/s (or 2×100 Mb/s =200 Megabit/s). Moreover, by varying the bias voltages, we also investigate the parameter range for which more complex signals can be obtained. Besides being simple to implement, the two-component electronic circuit setup is very cheap as compared to optical and electro-optical systems.
Relation between delayed feedback and delay-coupled systems and its application to chaotic lasers
We present a systematic approach to identify the similarities and differences between a chaotic system with delayed feedback and two mutually delay-coupled systems. We consider the general case in which the coupled systems are either unsynchronized or in a generally synchronized state, in contrast to the mostly studied case of identical synchronization. We construct a new time-series for each of the two coupling schemes, respectively, and present analytic evidence and numerical confirmation that these two constructed time-series are statistically equivalent. From the construction, it then follows that the distribution of time-series segments that are small compared to the overall delay in the system is independent of the value of the delay and of the coupling scheme. By focusing on numerical simulations of delay-coupled chaotic lasers, we present a practical example of our findings.
State-of-the-art of non-destructive testing methods and technologies for application to nuclear power plant safety-related concrete structures
The inspection of nuclear power plant concrete structures presents challenges different from conventional civil engineering structures. Wall thicknesses can be in excess of one meter and the structures often have increased steel reinforcement density with more complex detailing. The accessibility for any testing method may be limited due to the presence of liners and other components and there can be a number of penetrations or cast-in-place items present. The objective of the report is to present the state-of-the art of non-destructive testing methods and technologies for the inspection of thick, heavily-reinforced nuclear power plant concrete cross-sections with particular respect to: •locating steel reinforcement and identification of its cover depth •locating tendon ducts and identification of the condition of the grout materials •detection of cracking, voids, delamination, and honeycombing in concrete structures •detection of inclusions of different materials or voids adjacent to the concrete side of the containment liner •methods capable of identification of corrosion occurrence on the concrete side of the containment liner.
A note on the application of the Prigogine theorem to rotation of tokamak-plasmas in absence of external torques
Rotation of tokamak-plasmas, not at the mechanical equilibrium, is investigated using the Prigogine thermodynamic theorem. This theorem establishes that, for systems confined in rectangular boxes, the global motion of the system with barycentric velocity does not contribute to dissipation. This result, suitably applied to toroidally confined plasmas, suggests that the global barycentric rotations of the plasma, in the toroidal and poloidal directions, are pure reversible processes. In case of negligible viscosity and by supposing the validity of the balance equation for the internal forces, we show that the plasma, even not in the mechanical equilibrium, may freely rotate in the toroidal direction with an angular frequency, which may be higher than the neoclassical estimation. In addition, its toroidal rotation may cause the plasma to rotate globally in the poloidal direction at a speed faster than the expression found by the neoclassical theory. The eventual configuration is attained when the toroidal and poloidal angular frequencies reaches the values that minimize dissipation. The physical interpretation able to explain the reason why some layers of plasma may freely rotate in one direction while, at the same time, others may freely rotate in the opposite direction, is also provided. Invariance properties, herein studied, suggest that the dynamic phase equation might be of the second order in time. We then conclude that a deep and exhaustive study of the invariance properties of the dynamical and thermodynamic equations is the most correct and appropriate way for understanding the triggering mechanism leading to intrinsic plasma-rotation in toroidal magnetic configurations.
Empirical assessment of the detection efficiency of CR-39 at high proton fluence and a compact, proton detector for high-fluence applications
CR-39 solid-state nuclear track detectors are widely used in physics and in many inertial confinement fusion (ICF) experiments, and under ideal conditions these detectors have 100% detection efficiency for ∼0.5–8 MeV protons. When the fluence of incident particles becomes too high, overlap of particle tracks leads to under-counting at typical processing conditions (5 h etch in 6N NaOH at 80 °C). Short etch times required to avoid overlap can cause under-counting as well, as tracks are not fully developed. Experiments have determined the minimum etch times for 100% detection of 1.7–4.3-MeV protons and established that for 2.4-MeV protons, relevant for detection of DD protons, the maximum fluence that can be detected using normal processing techniques is ≲3 × 10{sup 6} cm{sup −2}. A CR-39-based proton detector has been developed to mitigate issues related to high particle fluences on ICF facilities. Using a pinhole and scattering foil several mm in front of the CR-39, proton fluences at the CR-39 are reduced by more than a factor of ∼50, increasing the operating yield upper limit by a comparable amount.
The application of complex network time series analysis in turbulent heated jets
In the present study, we applied the methodology of the complex network-based time series analysis to experimental temperature time series from a vertical turbulent heated jet. More specifically, we approach the hydrodynamic problem of discriminating time series corresponding to various regions relative to the jet axis, i.e., time series corresponding to regions that are close to the jet axis from time series originating at regions with a different dynamical regime based on the constructed network properties. Applying the transformation phase space method (k nearest neighbors) and also the visibility algorithm, we transformed time series into networks and evaluated the topological properties of the networks such as degree distribution, average path length, diameter, modularity, and clustering coefficient. The results show that the complex network approach allows distinguishing, identifying, and exploring in detail various dynamical regions of the jet flow, and associate it to the corresponding physical behavior. In addition, in order to reject the hypothesis that the studied networks originate from a stochastic process, we generated random network and we compared their statistical properties with that originating from the experimental data. As far as the efficiency of the two methods for network construction is concerned, we conclude that both methodologies lead to network properties that present almost the same qualitative behavior and allow us to reveal the underlying system dynamics.
Theory of hydro-equivalent ignition for inertial fusion and its applications to OMEGA and the National Ignition Facility
The theory of ignition for inertial confinement fusion capsules [R. Betti et al., Phys. Plasmas 17, 058102 (2010)] is used to assess the performance requirements for cryogenic implosion experiments on the Omega Laser Facility. The theory of hydrodynamic similarity is developed in both one and two dimensions and tested using multimode hydrodynamic simulations with the hydrocode DRACO [P. B. Radha et al., Phys. Plasmas 12, 032702 (2005)] of hydro-equivalent implosions (implosions with the same implosion velocity, adiabat, and laser intensity). The theory is used to scale the performance of direct-drive OMEGA implosions to the National Ignition Facility (NIF) energy scales and determine the requirements for demonstrating hydro-equivalent ignition on OMEGA. Hydro-equivalent ignition on OMEGA is represented by a cryogenic implosion that would scale to ignition on the NIF at 1.8 MJ of laser energy symmetrically illuminating the target. It is found that a reasonable combination of neutron yield and areal density for OMEGA hydro-equivalent ignition is 3 to 6 × 1013 and ∼0.3 g/cm2, respectively, depending on the level of laser imprinting. This performance has not yet been achieved on OMEGA.
Improved methods for Feynman path integral calculations and their application to calculate converged vibrational–rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane
We present an improved version of our “path-by-path” enhanced same path extrapolation scheme for Feynman path integral (FPI) calculations that permits rapid convergence with discretization errors ranging from O(P{sup −6}) to O(P{sup −12}), where P is the number of path discretization points. We also present two extensions of our importance sampling and stratified sampling schemes for calculating vibrational–rotational partition functions by the FPI method. The first is the use of importance functions for dihedral angles between sets of generalized Jacobi coordinate vectors. The second is an extension of our stratification scheme to allow some strata to be defined based only on coordinate information while other strata are defined based on both the geometry and the energy of the centroid of the Feynman path. These enhanced methods are applied to calculate converged partition functions by FPI methods, and these results are compared to ones obtained earlier by vibrational configuration interaction (VCI) calculations, both calculations being for the Jordan–Gilbert potential energy surface. The earlier VCI calculations are found to agree well (within ∼1.5%) with the new benchmarks. The FPI partition functions presented here are estimated to be converged to within a 2σ statistical uncertainty of between 0.04% and 0.07% for the given potential energy surface for temperatures in the range 300–3000 K and are the most accurately converged partition functions for a given potential energy surface for any molecule with five or more atoms. We also tabulate free energies, enthalpies, entropies, and heat capacities.
Systematic characterization of protein folding pathways using diffusion maps: Application to Trp-cage miniprotein
Understanding the mechanisms by which proteins fold from disordered amino-acid chains to spatially ordered structures remains an area of active inquiry. Molecular simulations can provide atomistic details of the folding dynamics which complement experimental findings. Conventional order parameters, such as root-mean-square deviation and radius of gyration, provide structural information but fail to capture the underlying dynamics of the protein folding process. It is therefore advantageous to adopt a method that can systematically analyze simulation data to extract relevant structural as well as dynamical information. The nonlinear dimensionality reduction technique known as diffusion maps automatically embeds the high-dimensional folding trajectories in a lower-dimensional space from which one can more easily visualize folding pathways, assuming the data lie approximately on a lower-dimensional manifold. The eigenvectors that parametrize the low-dimensional space, furthermore, are determined systematically, rather than chosen heuristically, as is done with phenomenological order parameters. We demonstrate that diffusion maps can effectively characterize the folding process of a Trp-cage miniprotein. By embedding molecular dynamics simulation trajectories of Trp-cage folding in diffusion maps space, we identify two folding pathways and intermediate structures that are consistent with the previous studies, demonstrating that this technique can be employed as an effective way of analyzing and constructing protein folding pathways from molecular simulations.
A stochastic perturbation method to generate inflow turbulence in large-eddy simulation models: Application to neutrally stratified atmospheric boundary layers
Despite the variety of existing methods, efficient generation of turbulent inflow conditions for large-eddy simulation (LES) models remains a challenging and active research area. Herein, we extend our previous research on the cell perturbation method, which uses a novel stochastic approach based upon finite amplitude perturbations of the potential temperature field applied within a region near the inflow boundaries of the LES domain [Muñoz-Esparza et al., “Bridging the transition from mesoscale to microscale turbulence in numerical weather prediction models,” Boundary-Layer Meteorol., 153, 409–440 (2014)]. The objective was twofold: (i) to identify the governing parameters of the method and their optimum values and (ii) to generalize the results over a broad range of atmospheric large-scale forcing conditions, U{sub g} = 5 − 25 m s{sup −1}, where U{sub g} is the geostrophic wind. We identified the perturbation Eckert number, Ec=U{sub g}{sup 2}/ρc{sub p}θ{sup ~}{sub pm}, to be the parameter governing the flow transition to turbulence in neutrally stratified boundary layers. Here, θ{sup ~}{sub pm} is the maximum perturbation amplitude applied, c{sub p} is the specific heat capacity at constant pressure, and ρ is the density. The optimal Eckert number was found for nonlinear perturbations allowed by Ec ≈ 0.16, which instigate formation of hairpin-like vortices that most rapidly transition to a developed turbulent state. Larger Ec numbers (linear small-amplitude perturbations) result in streaky structures requiring larger fetches to reach the quasi-equilibrium solution, while smaller Ec numbers lead to buoyancy dominated perturbations exhibiting difficulties for hairpin-like vortices to emerge. Cell perturbations with wavelengths within the inertial range of three-dimensional turbulence achieved identical quasi-equilibrium values of resolved turbulent kinetic energy, q, and Reynolds-shear stress, . In contrast, large-scale perturbations acting at the production range exhibited reduced levels of , due to the formation of coherent streamwise structures, while q was maintained, requiring larger fetches for the turbulent solution to stabilize. Additionally, the cell perturbation method was compared to a synthetic turbulence generator. The proposed stochastic approach provided at least the same efficiency in developing realistic turbulence, while accelerating the formation of large-scales associated with production of turbulent kinetic energy. Also, it is computationally inexpensive and does not require any turbulent information.
Analysis of Nb{sub 3}Sn surface layers for superconducting radio frequency cavity applications
We present an analysis of Nb{sub 3}Sn surface layers grown on a bulk Niobium (Nb) coupon prepared at the same time and by the same vapor diffusion process used to make Nb{sub 3}Sn coatings on 1.3 GHz Nb cavities. Tunneling spectroscopy reveals a well-developed, homogeneous superconducting density of states at the surface with a gap value distribution centered around 2.7 ± 0.4 meV and superconducting critical temperatures (T{sub c}) up to 16.3 K. Scanning transmission electron microscopy performed on cross sections of the sample's surface region shows an ∼2 μm thick Nb{sub 3}Sn surface layer. The elemental composition map exhibits a Nb:Sn ratio of 3:1 and reveals the presence of buried sub-stoichiometric regions that have a ratio of 5:1. Synchrotron x-ray diffraction experiments indicate a polycrystalline Nb{sub 3}Sn film and confirm the presence of Nb rich regions that occupy about a third of the coating volume. These low T{sub c} regions could play an important role in the dissipation mechanisms occurring during RF tests of Nb{sub 3}Sn-coated Nb cavities and open the way for further improving a very promising alternative to pure Nb cavities for particle accelerators.
Comments on the optical lineshape function: Application to transient hole-burned spectra of bacterial reaction centers
The vibrational spectral density is an important physical parameter needed to describe both linear and non-linear spectra of multi-chromophore systems such as photosynthetic complexes. Low-temperature techniques such as hole burning (HB) and fluorescence line narrowing are commonly used to extract the spectral density for a given electronic transition from experimental data. We report here that the lineshape function formula reported by Hayes et al. [J. Phys. Chem. 98, 7337 (1994)] in the mean-phonon approximation and frequently applied to analyzing HB data contains inconsistencies in notation, leading to essentially incorrect expressions in cases of moderate and strong electron-phonon (el-ph) coupling strengths. A corrected lineshape function L(ω) is given that retains the computational and intuitive advantages of the expression of Hayes et al. [J. Phys. Chem. 98, 7337 (1994)]. Although the corrected lineshape function could be used in modeling studies of various optical spectra, we suggest that it is better to calculate the lineshape function numerically, without introducing the mean-phonon approximation. New theoretical fits of the P870 and P960 absorption bands and frequency-dependent resonant HB spectra of Rb. sphaeroides and Rps. viridis reaction centers are provided as examples to demonstrate the importance of correct lineshape expressions. Comparison with the previously determined el-ph coupling parameters [Johnson et al., J. Phys. Chem. 94, 5849 (1990); Lyle et al., ibid. 97, 6924 (1993); Reddy et al., ibid. 97, 6934 (1993)] is also provided. The new fits lead to modified el-ph coupling strengths and different frequencies of the special pair marker mode, ω{sub sp}, for Rb. sphaeroides that could be used in the future for more advanced calculations of absorption and HB spectra obtained for various bacterial reaction centers.