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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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At least 973 records · Page 54
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DOE OSTI2014

The iterative thermal emission method: A more implicit modification of IMC

For over 40 years, the Implicit Monte Carlo (IMC) method has been used to solve challenging problems in thermal radiative transfer. These problems typically contain regions that are optically thick and diffusive, as a consequence of the high degree of “pseudo-scattering” introduced to model the absorption and reemission of photons from a tightly-coupled, radiating material. IMC has several well-known features that could be improved: a) it can be prohibitively computationally expensive, b) it introduces statistical noise into the material and radiation temperatures, which may be problematic in multiphysics simulations, and c) under certain conditions, solutions can be nonphysical, in that they violate a maximum principle, where IMC-calculated temperatures can be greater than the maximum temperature used to drive the problem. We have developed a variant of IMC called iterative thermal emission IMC, which is designed to have a reduced parameter space in which the maximum principle is violated. ITE IMC is a more implicit version of IMC in that it uses the information obtained from a series of IMC photon histories to improve the estimate for the end of time step material temperature during a time step. A better estimate of the end of time step material temperature allows for a more implicit estimate of other temperature-dependent quantities: opacity, heat capacity, Fleck factor (probability that a photon absorbed during a time step is not reemitted) and the Planckian emission source. We have verified the ITE IMC method against 0-D and 1-D analytic solutions and problems from the literature. These results are compared with traditional IMC. We perform an infinite medium stability analysis of ITE IMC and show that it is slightly more numerically stable than traditional IMC. We find that significantly larger time steps can be used with ITE IMC without violating the maximum principle, especially in problems with non-linear material properties. The ITE IMC method does however yield solutions with larger variance because each sub-step uses a different Fleck factor (even at equilibrium)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effective imaging systems based on periodic lattices

A crucial question in imaging problems from diffracted wavefields is the evaluation of the information content of data and the related reconstruction performance in terms of spatial resolution. It is well-known that full-view tomographic reconstructions are characterized by resolution limits of the order of one half propagated wavelength. These limits are further deteriorated when a truncated measurement domain is exploited for the imaging. In this Letter, we show that when the imaging system comprises a periodic layer located between a linear array of probes and the investigated domain, the resolution limits are substantially improved compared to the case of a homogenous scenario. This intriguing result is a consequence of the multiscattering effects arising from the periodicity of the structure. The study provides physical insight supported by mathematical arguments paving the way to the development of effective imaging systems requiring few radiating elements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Injection molding of iPP samples in controlled conditions and resulting morphology

Injection molded parts are driven down in size and weight especially for electronic applications. In this work, an investigation was carried out on the process of injection molding of thin iPP samples and on the morphology of these parts. Melt flow in the mold cavity was analyzed and described with a mathematical model. Influence of mold temperature and injection pressure was analyzed. Samples orientation was studied using optical microscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Kinetic Alfven wave instability driven by a field-aligned current in high-{beta} plasmas

Including the ion-gyroradius effect, a general low-frequency kinetic dispersion equation is presented, which simultaneously takes account of a field-aligned current and temperature anisotropy in plasmas. Based on this dispersion equation, kinetic Alfven wave (KAW) instability driven by the field-aligned current, which is carried by the field-aligned drift of electrons relative to ions at a drift velocity V{sub D}, is investigated in a high-{beta} plasma, where {beta} is the kinetic-to-magnetic pressure ratio in the plasma. The numerical results show that the KAW instability driven by the field-aligned current has a nonzero growth rate in the parallel wave-number range 0<k{sub z}<k{sub z}{sup u}, where the growth rate reaches a maximum at k{sub z}{approx}k{sub z}{sup u}/2. On the other hand, in the perpendicular wave-number range 0<k{sub perpendicular}<k{sub perpendicular}{sup u} the growth rate monotonously decreases with the wave number k{sub perpendicular} from a maximum at k{sub perpendicular}=0 to zero at k{sub perpendicular}=k{sub perpendicular}{sup u}. In particular, the upper boundaries of the growing ranges in the wave-number space, k{sub z}{sup u} and k{sub perpendicular}{sup u}, as well as the growth rate increase with V{sub D}, imply that there are wider growing ranges and larger growth rate for larger drift velocities. Including the temperature anisotropy of plasma particles, the result shows that the instability conditions for these two driven mechanisms are both modified considerably, in which the growing parametric ranges of KAWs widen. The results have potential importance in understanding the physics of space and astrophysical plasma active phenomena since the field-aligned current, also called the Birkeland current, is one of the most active factors in plasma phenomena.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Finite Volume Method Based Neutronic Solvers for Steady and Transient Analysis of Molten Salt Reactors

In recent years, the coupled neutronics and thermal hydraulics analysis becomes more and more important, because it helps to identify the most relevant safety issues without conservative assumptions. In addition, such coupled simulations are essential for the generation IV advanced nuclear power systems such as molten salt reactor (MSR), because the presence of strong coupling between different phenomena, like the transport of delayed neutron precursors by the fluid flow?. Due to the different discretization methods used in reactor physics analysis and thermal-hydraulics analysis, it is hard to couple different kinds of codes. This work presents an attempt to solve the multigroup neutron diffusion equation with the finite volume method which is quite widely used for the numerical simulation of a variety of applications involving fluid flow and heat and mass transfer. The unstructured finite volume method (FVM) based on open source C++ library OpenFOAM was chosen as the development platform?. The objective of this paper is to concisely present the main features of the developed codes in terms of the theoretical background and numerical approach and as can be seen in the following sections, the calculation results obtained by the NDSFoam which solves the steady-state neutron diffusion equation and NDTFoam which solves the transient-state neutron diffusion equation are discussed and compared to the benchmark problems. In this paper, two new neutronic solvers using finite volume method have been developed to perform the neutron physics analysis. The solvers are based on OpenFOAM, and have been tested with several steady state and transient-state benchmark problems. By verifications of the codes, it is proved that the development of NDSFoam and NDTFoam are correct. In our future work, both of these two solvers will be coupled with the precompiled CFD solvers in OpenFOAM to analyze the molten salt fast reactors. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

A flexible numerical approach for quantification of epistemic uncertainty

In the field of uncertainty quantification (UQ), epistemic uncertainty often refers to the kind of uncertainty whose complete probabilistic description is not available, largely due to our lack of knowledge about the uncertainty. Quantification of the impacts of epistemic uncertainty is naturally difficult, because most of the existing stochastic tools rely on the specification of the probability distributions and thus do not readily apply to epistemic uncertainty. And there have been few studies and methods to deal with epistemic uncertainty. A recent work can be found in [J. Jakeman, M. Eldred, D. Xiu, Numerical approach for quantification of epistemic uncertainty, J. Comput. Phys. 229 (2010) 4648–4663], where a framework for numerical treatment of epistemic uncertainty was proposed. The method is based on solving an encapsulation problem, without using any probability information, in a hypercube that encapsulates the unknown epistemic probability space. If more probabilistic information about the epistemic variables is known a posteriori, the solution statistics can then be evaluated at post-process steps. In this paper, we present a new method, similar to that of Jakeman et al. but significantly extending its capabilities. Most notably, the new method (1) does not require the encapsulation problem to be in a bounded domain such as a hypercube; (2) does not require the solution of the encapsulation problem to converge point-wise. In the current formulation, the encapsulation problem could reside in an unbounded domain, and more importantly, its numerical approximation could be sought in L{sup p} norm. These features thus make the new approach more flexible and amicable to practical implementation. Both the mathematical framework and numerical analysis are presented to demonstrate the effectiveness of the new approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A consistent and conservative model and its scheme for N -phase- M -component incompressible flows

Here, we propose a consistent and conservative model for multiphase and multicomponent incompressible flows, where there can be arbitrary numbers of phases and components. Each phase has a background fluid called the pure phase, each pair of phases is immiscible, and components are dissolvable in some specific phases. The model is developed based on the multiphase Phase-Field model including the contact angle boundary condition, the diffuse domain approach, and the analyses on the proposed consistency conditions for multiphase and multicomponent flows. The model conserves the mass of individual pure phases, the amount of each component in its dissolvable region, and thus the mass of the fluid mixture, and the momentum of the flow. It ensures that no fictitious phases or components can be generated and that the summation of the volume fractions from the Phase-Field model is unity everywhere so that there is no local void or overfilling. It satisfies a physical energy law and it is Galilean invariant. A corresponding numerical scheme is developed for the proposed model, whose formal accuracy is 2nd-order in both time and space. It is shown to be consistent and conservative and its solution is demonstrated to preserve the Galilean invariance and energy law. Numerical tests indicate that the proposed model and scheme are effective and robust to study various challenging multiphase and multicomponent flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Computer simulation of nonstationary thermal fields in design and operation of northern oil and gas fields

A mathematical model, numerical algorithm and program code for simulation and long-term forecasting of changes in permafrost as a result of operation of a multiple well pad of northern oil and gas field are presented. In the model the most significant climatic and physical factors are taken into account such as solar radiation, determined by specific geographical location, heterogeneous structure of frozen soil, thermal stabilization of soil, possible insulation of the objects, seasonal fluctuations in air temperature, and freezing and thawing of the upper soil layer. Results of computing are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Black holes with gravitational hair in higher dimensions

A new class of vacuum black holes for the most general gravity theory leading to second order field equations in the metric in even dimensions is presented. These space-times are locally anti-de Sitter in the asymptotic region, and are characterized by a continuous parameter that does not enter in the conserve charges, nor it can be reabsorbed by a coordinate transformation: it is therefore a purely gravitational hair. The black holes are constructed as a warped product of a two-dimensional space-time, which resembles the r-t plane of the Banados-Teitelboim-Zanelli black hole, times a warp factor multiplying the metric of a D-2-dimensional Euclidean base manifold, which is restricted by a scalar equation. It is shown that all the Noether charges vanish. Furthermore, this is consistent with the Euclidean action approach: even though the black hole has a finite temperature, both the entropy and the mass vanish. Interesting examples of base manifolds are given in eight dimensions which are products of Thurston geometries, giving then a nontrivial topology to the black hole horizon. The possibility of introducing a torsional hair for these solutions is also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Development of a HEX-Z Partially Homogenized Benchmark Model for the FFTF Isothermal Physics Measurements

A series of isothermal physics measurements were performed as part of an acceptance testing program for the Fast Flux Test Facility (FFTF). A HEX-Z partially-homogenized benchmark model of the FFTF fully-loaded core configuration was developed for evaluation of these measurements. Evaluated measurements include the critical eigenvalue of the fully-loaded core, two neutron spectra, 32 reactivity effects measurements, an isothermal temperature coefficient, and low-energy gamma and electron spectra. Dominant uncertainties in the critical configuration include the placement of radial shielding around the core, reactor core assembly pitch, composition of the stainless steel components, plutonium content in the fuel pellets, and boron content in the absorber pellets. Calculations of criticality, reactivity effects measurements, and the isothermal temperature coefficient using MCNP5 and ENDF/B-VII.0 cross sections with the benchmark model are in good agreement with the benchmark experiment measurements. There is only some correlation between calculated and measured spectral measurements; homogenization of many of the core components may have impacted computational assessment of these measurements. This benchmark evaluation has been added to the IRPhEP Handbook.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Treatments for Neutron Resonance Elastic Scattering Using the Multipole Formalism in Monte Carlo Codes

The elastic scattering cross sections of resonant nuclides can vary drastically within small energy intervals. In reactor physics simulations, accurate treatment of neutron resonance elastic scattering is vital, as the phenomenon can have a strong effect on scattering kinematics which, in turn, affect macroscopic values, such as the fuel temperature reactivity coefficient. To reduce memory requirements and facilitate coupling with heat transfer, a new representation for cross sections was recently adopted in OpenMC based on the multipole formalism. However, this new approach invalidates the previous implementations of correct resonance treatments, including the Doppler Broadening Rejection Correction (DBRC) method. This work thus developed a modified DBRC algorithm, called DBRC-MP, compatible with the new data representation. This new method is also verified against the previous DBRC method. While slightly more computationally costly than the traditional DBRC approach using ACE format cross sections, the use of the multipole representation in treating resonance scattering enables the reduction of memory requirements by a hundred-fold and facilitates the representation of temperature dependent cross sections. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Spherical Kernel Density Estimators For Monte Carlo Radiation Transport Problems

Recently, there has been interest in creating alternatives to histograms (mesh tallies) for estimating spatially-distributed quantities such as scalar flux and reaction rate densities. Kernel Density Estimators (KDEs) are non-parametric estimators that obtain estimates of the underlying distribution at user-defined points without having to specify an underlying mesh, and the uncertainty at those points is independent of the number of tally points used in the simulation. This has led to the investigation of KDEs as an attractive potential alternative to histogram tallies in Monte Carlo radiation transport simulations for reactor physics problems and shielding applications. A KDE was recently created specifically for cylindrical geometries that is capable of producing smooth and accurate estimates of flux and reaction rate densities in reactor physics problems. This work extends the cylindrical KDE and cylindrical Mean Free Path (MFP) KDE to spherical geometries and verifies the spherical KDE on bare and reflected critical benchmark problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

A parallel adaptive numerical method with generalized curvilinear coordinate transformation for compressible Navier–Stokes equations

A fourth-order finite-volume method for solving the Navier–Stokes equations on a mapped grid with adaptive mesh refinement is proposed, implemented, and demonstrated for the prediction of unsteady compressible viscous flows. The method employs fourth-order quadrature rules for evaluating face-averaged fluxes. Our approach is freestream preserving, guaranteed by the way of computing the averages of the metric terms on the faces of cells. The standard Runge–Kutta marching method is used for time discretization. Solutions of a smooth flow are obtained in order to verify that the method is formally fourth-order accurate when applying the nonlinear viscous operators on mapped grids. Solutions of a shock tube problem are obtained to demonstrate the effectiveness of adaptive mesh refinement in resolving discontinuities. A Mach reflection problem is solved to demonstrate the mapped algorithm on a non-rectangular physical domain. The simulation is compared against experimental results. Future work will consider mapped multiblock grids for practical engineering geometries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To study defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. These results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Random matrix model for QCD{sub 3} staggered fermions

We show that the lowest part of the eigenvalue density of the staggered fermion operator in lattice QCD{sub 3} at small lattice coupling constant {beta} has exactly the same shape as in QCD{sub 4}. This observation is quite surprising, since universal properties of the QCD{sub 3} Dirac operator are expected to be described by a nonchiral matrix model. We show that this effect is related to the specific nature of the staggered fermion discretization and that the eigenvalue density evolves toward the nonchiral random matrix prediction when {beta} is increased and the continuum limit is approached. We propose a two-matrix model with one free parameter which interpolates between the two limits and very well mimics the pattern of evolution with {beta} of the eigenvalue density of the staggered fermion operator in QCD{sub 3}.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Structure for Storing Properties of Particles (PoP)

Evaluated nuclear databases are critical for applications such as nuclear energy, nuclear medicine, homeland security, and stockpile stewardship. Particle masses, nuclear excitation levels, and other “Properties of Particles” are essential for making evaluated nuclear databases. Currently, these properties are obtained from various databases that are stored in outdated formats. A “Properties of Particles” (PoP) structure is being designed that will allow storing all information for one or more particles in a single place, so that each evaluation, simulation, model calculation, etc. can link to the same data. Information provided in PoP will include properties of nuclei, gammas and electrons (along with other particles such as pions, as evaluations extend to higher energies). Presently, PoP includes masses from the Atomic Mass Evaluation version 2003 (AME2003), and level schemes and gamma decays from the Reference Input Parameter Library (RIPL-3). The data are stored in a hierarchical structure. An example of how PoP stores nuclear masses and energy levels will be presented here.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗