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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Sub-Grid Model Improving Shrinking Core Simulations of Redox-Sensitive Technetium Release From Slag Cement Waste Forms - 17295

Numerical simulation of Tc transport in reducing cementitious materials undergoing oxidation is challenging because the effective solid-solute partition coefficient (K{sub d}) varies greatly between the reduced and oxidized states, assuming the Tc mass loading far exceeds that required to reach solubility in the aqueous phase, as is typical in waste disposal. In a conventional finite-volume formulation, the local aqueous concentration increases orders of magnitude when a computational cell switches from a reducing to oxidizing condition, which is an artifact of numerical discretization. In principal such artifacts can be reduced to an insignificant level by refining the computational grid. However, this approach is not feasible in typical facility scale applications due to computer runtime and storage limitations. In this paper an alternative sub-grid Tc release model is derived to approximately capture redox processes occurring at scales smaller than the computational mesh. This alternative approach introduces minimal additional computational expense, while significantly reducing numerical artifacts in the form of Tc concentration / flux spikes. The method is illustrated for two simple geometries and the Savannah River Site Saltstone waste Disposal Facility. The sub-grid model is shown to significantly reduce artificial spikes in Tc-99 release, resulting in more physically realistic numerical simulations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Study on Reactor Physical Module Method Used in THR Simulator

In order to apply heat in winter 5 MW low temperature nuclear test heating reactor (THR) was designed by Institute of nuclear and new energy technology, Tsinghua University, China. This test reactor is a model for the large-scale nuclear heating reactor (NHR). The primary loop in NHR is integrated nature circulation. Integrated nature circulation improved the safety of the reactor. Under the serious environment problem, the nuclear heat is one of the means of solving the pollution problem in China. So, the study on NHR comes to be important and necessary. The simulator is a good tool to study the transient status and understand the feature in a reactor. There were many studies on the NHR simulator but the point physical model was always selected before. The aim of the work in this paper is to build three dimension reactor physical module which can be used in THR simulator. It is the base for the study on NHR simulator.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Gamma rays from dark matter subhalos revisited: Refining the predictions and constraints

Utilizing data from the ELVIS and Via Lactea-II simulations, we characterize the local dark matter subhalo population, and use this information to refine the predictions for the gamma-ray fluxes arising from annihilating dark matter in this class of objects. We find that the shapes of nearby subhalos are significantly altered by tidal effects, and are generally not well described by NFW density profiles, instead prefering power-law profiles with an exponential cutoff. From the subhalo candidates detected by the Fermi Gamma-Ray Space Telescope, we place limits on the dark matter annihilation cross section that are only modestly weaker than those based on observations of dwarf galaxies. Furthermore, we also calculate the fraction of observable subhalos that are predicted to be spatially extended at a level potentially discernible to Fermi.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

One-Dimensional Fluids with Second Nearest–Neighbor Interactions

As is well known, one-dimensional systems with interactions restricted to first nearest neighbors admit a full analytically exact statistical-mechanical solution. This is essentially due to the fact that the knowledge of the first nearest–neighbor probability distribution function, p{sub 1}(r), is enough to determine the structural and thermodynamic properties of the system. On the other hand, if the interaction between second nearest–neighbor particles is turned on, the analytically exact solution is lost. Not only the knowledge of p{sub 1}(r) is not sufficient anymore, but even its determination becomes a complex many-body problem. In this work we systematically explore different approximate solutions for one-dimensional second nearest–neighbor fluid models. We apply those approximations to the square-well and the attractive two-step pair potentials and compare them with Monte Carlo simulations, finding an excellent agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Determination of Johnson–Cook Plasticity Model Parameters for Inconel718

In order to simulate foreign object damage (FOD) phenomenon in aircraft high-pressure compressor blades made of a nickel-based super-alloy, Johnson–Cook (J–C) plasticity model was used. For prediction of material’s plastic behavior at temperature of 400 °C (working temperature of the blades) in the range of strain rates associated with the FOD phenomenon (in order of 10{sup 6} s{sup −1}), material parameters of A, B, C, n and m for the J–C plasticity model had to be determined experimentally. Parameters of A, B and n with values of 1108, 699 MPa and 0.5189, respectively, were obtained from quasi-static tensile tests. Moreover, m was determined to be 1.2861, also through quasi-static tensile tests with a strain rate of 1 s{sup −1} at three temperatures of 475, 550 and 625 °C. However, in order to determine C, firstly a steel ball was impacted on the surface of a flat specimen made of a precipitation-hardening alloy, and then, the impact site was 3D scanned to obtain the induced crater profile. Finally, the impact test (ballistic) was simulated using Abaqus, and a C value of 0.0085 was determined by comparing the actual crater profile with the one obtained from the simulation through a trial-and-error approach.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Maximizing Ion Transmission in Differential Mobility Spectrometry

We provide modeling and experimental data describing the dominant ion-loss mechanisms for differential mobility spectrometry (DMS). Ion motion is considered from the inlet region of the mobility analyzer to the DMS exit, and losses resulting from diffusion to electrode surfaces, insufficient effective gap, ion fragmentation, and fringing field effects are considered for a commercial DMS system with 1-mm gap height. It is shown that losses due to diffusion and radial oscillations can be minimized with careful consideration of residence time, electrode spacing, gas flow rate, and waveform frequency. Fragmentation effects can be minimized by limitation of the separation field. When these parameters were optimized, fringing field effects at the DMS inlet contributed the most to signal reduction. We also describe a new DMS cell configuration that improves the gas dynamics at the mobility cell inlet. The new cell provides a gas jet that decreases the residence time for ions within the fringing field region, resulting in at least twofold increase in ion signal as determined by experimental data and simulations. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Fractional analog of a chemical system inspired by Braess’ paradox

In this paper, we introduce the fractional analog of a chemical model arouse from a mathematical paradox attributed to Dietrich Braess. Two basic examples which serve fractional kinetic models as better suited models to the real data sets than the integer-order counterparts are given. Existence and uniqueness of the rebuilt model’s solutions are proved. It is shown that asymptotic stability conditions of the solutions are provided. A comparison is made between two different solution methods and numerical simulations are also presented to exemplify the mathematical outcomes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

An asymptotic preserving automatic domain decomposition method for the Vlasov–Poisson–BGK system with applications to plasmas

In this work we present an efficient strategy to deal with plasma physics simulations in which localized departures from thermodynamical equilibrium are present. The method is based on the introduction of intermediate regions which allows smooth transitions between kinetic and fluid zones. In this paper we extend Domain Decomposition techniques, obtained through dynamic coupling and buffer zones, to the study of plasmas and, moreover, we combine them with Asymptotic Preserving and Asymptotically Accurate strategies for the time integration. We use a hybrid scheme in which both kinetic and fluid descriptions are considered and coupled together while the kinetic model is solved by asymptotic preserving and accurate methods, in order to guarantee high efficiency and accuracy in all regimes. The numerical scheme is validated and its performances are analyzed by numerical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

ALmost EXact boundary conditions for transient Schrödinger–Poisson system

For the Schrödinger–Poisson system, we propose an ALmost EXact (ALEX) boundary condition to treat accurately the numerical boundaries. Being local in both space and time, the ALEX boundary conditions are demonstrated to be effective in suppressing spurious numerical reflections. Together with the Crank–Nicolson scheme, we simulate a resonant tunneling diode. The algorithm produces numerical results in excellent agreement with those in Mennemann et al. [1], yet at a much reduced complexity. Primary peaks in wave function profile appear as a consequence of quantum resonance, and should be considered in selecting the cut-off wave number for numerical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A Monte Carlo method for the simulation of coagulation and nucleation based on weighted particles and the concepts of stochastic resolution and merging

Monte Carlo simulations based on weighted simulation particles can solve a variety of population balance problems and allow thus to formulate a solution-framework for many chemical engineering processes. This study presents a novel concept for the calculation of coagulation rates of weighted Monte Carlo particles by introducing a family of transformations to non-weighted Monte Carlo particles. The tuning of the accuracy (named ‘stochastic resolution’ in this paper) of those transformations allows the construction of a constant-number coagulation scheme. Furthermore, a parallel algorithm for the inclusion of newly formed Monte Carlo particles due to nucleation is presented in the scope of a constant-number scheme: the low-weight merging. This technique is found to create significantly less statistical simulation noise than the conventional technique (named ‘random removal’ in this paper). Both concepts are combined into a single GPU-based simulation method which is validated by comparison with the discrete-sectional simulation technique. Two test models describing a constant-rate nucleation coupled to a simultaneous coagulation in 1) the free-molecular regime or 2) the continuum regime are simulated for this purpose.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Modified Monte Carlo method for study of electron transport in degenerate electron gas in the presence of electron–electron interactions, application to graphene

Standard computational methods used to take account of the Pauli Exclusion Principle into Monte Carlo (MC) simulations of electron transport in semiconductors may give unphysical results in low field regime, where obtained electron distribution function takes values exceeding unity. Modified algorithms were already proposed and allow to correctly account for electron scattering on phonons or impurities. Present paper extends this approach and proposes improved simulation scheme allowing including Pauli exclusion principle for electron–electron (e–e) scattering into MC simulations. Simulations with significantly reduced computational cost recreate correct values of the electron distribution function. Proposed algorithm is applied to study transport properties of degenerate electrons in graphene with e–e interactions. This required adapting the treatment of e–e scattering in the case of linear band dispersion relation. Hence, this part of the simulation algorithm is described in details.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Correlation between thermodynamic anomalies and pathways of ice nucleation in supercooled water

The well-known classical nucleation theory (CNT) for the free energy barrier towards formation of a nucleus of critical size of the new stable phase within the parent metastable phase fails to take into account the influence of other metastable phases having density/order intermediate between the parent metastable phase and the final stable phase. This lacuna can be more serious than capillary approximation or spherical shape assumption made in CNT. This issue is particularly significant in ice nucleation because liquid water shows rich phase diagram consisting of two (high and low density) liquid phases in supercooled state. The explanations of thermodynamic and dynamic anomalies of supercooled water often invoke the possible influence of a liquid-liquid transition between two metastable liquid phases. To investigate both the role of thermodynamic anomalies and presence of distinct metastable liquid phases in supercooled water on ice nucleation, we employ density functional theoretical approach to find nucleation free energy barrier in different regions of phase diagram. The theory makes a number of striking predictions, such as a dramatic lowering of nucleation barrier due to presence of a metastable intermediate phase and crossover in the dependence of free energy barrier on temperature near liquid-liquid critical point. These predictions can be tested by computer simulations as well as by controlled experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Homogeneous states in driven granular mixtures: Enskog kinetic theory versus molecular dynamics simulations

The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The combined action of both forces attempts to model the interaction of the mixture with a bath or surrounding fluid. The problem is studied by means of two independent and complementary routes. First, the Enskog kinetic equation with a Fokker-Planck term describing interactions of particles with thermostat is derived. Then, a scaling solution to the Enskog kinetic equation is proposed where the dependence of the scaled distributions φ{sub i} of each species on the granular temperature occurs not only through the dimensionless velocity c = v/v{sub 0} (v{sub 0} being the thermal velocity) but also through the dimensionless driving force parameters. Approximate forms for φ{sub i} are constructed by considering the leading order in a Sonine polynomial expansion. The ratio of kinetic temperatures T{sub 1}/T{sub 2} and the fourth-degree velocity moments λ{sub 1} and λ{sub 2} (which measure non-Gaussian properties of φ{sub 1} and φ{sub 2}, respectively) are explicitly determined as a function of the mass ratio, size ratio, composition, density, and coefficients of restitution. Second, to assess the reliability of the theoretical results, molecular dynamics simulations of a binary granular mixture of spheres are performed for two values of the coefficient of restitution (α = 0.9 and 0.8) and three different solid volume fractions (ϕ = 0.00785, 0.1, and 0.2). Comparison between kinetic theory and computer simulations for the temperature ratio shows excellent agreement, even for moderate densities and strong dissipation. In the case of the cumulants λ{sub 1} and λ{sub 2}, good agreement is found for the lower densities although significant discrepancies between theory and simulation are observed with increasing density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Concentration effects on the rates of irreversible diffusion-influenced reactions

We formulate a new theory of the effects of like-particle interactions on the irreversible diffusion-influenced bimolecular reactions of the type A + B → P + B by considering the evolution equation of the triplet ABB number density field explicitly. The solution to the evolution equation is aided by a recently proposed method for solving the Fredholm integral equation of the second kind. We evaluate the theory by comparing its predictions with the results of extensive computer simulations. The present theory provides a reasonable explanation of the simulation results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Synergies from using higher order symplectic decompositions both for ordinary differential equations and quantum Monte Carlo methods

Decomposition methods of the Suzuki-Trotter type of various orders have been derived in different fields. Applying them both to classical ordinary differential equations (ODEs) and quantum systems allows to judge their effectiveness and gives new insights for many body quantum mechanics where reference data are scarce. Further, based on data for 6 × 6 system we conclude that sampling with sign (minus-sign problem) is probably detrimental to the accuracy of fermionic simulations with determinant algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Nanotag-enabled photonic crystal fiber as quantitative surface-enhanced Raman scattering optofluidic platform

Core-shell nanotags that are active in surface-enhanced Raman scattering (SERS) and entrapped with thiocyanate (SCN) label molecules were immobilized in the air channels of suspended-core photonic crystal fiber (PCF) to impart quantitative capacity to SERS-based PCF optofluidic sensing platform. The Raman intensity of Rhodamine 6G increases with concentration, whereas the intensity of SCN remains constant when measured using this platform. The signal from the SCN label can be used as an internal reference to establish calibration for quantitative measurements of analytes of unknown concentrations. The long optical path-length PCF optofluidic platform integrated with SERS-active core-shell nanotags holds significant promise for sensitive quantitative chem/bio measurements with the added benefit of small sampling volume. The dependence of SERS intensity on the nanotag coverage density and PCF length was interpreted based on numerical-analytical simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Nonlinear dynamics of the ion Weibel-filamentation instability: An analytical model for the evolution of the plasma and spectral properties

We present a predictive model of the nonlinear phase of the Weibel instability induced by two symmetric, counter-streaming ion beams in the non-relativistic regime. This self-consistent model combines the quasilinear kinetic theory of Davidson et al. [Phys. Fluids 15, 317 (1972)] with a simple description of current filament coalescence. It allows us to follow the evolution of the ion parameters up to a stage close to complete isotropization, and is thus of prime interest to understand the dynamics of collisionless shock formation. Its predictions are supported by 2-D and 3-D particle-in-cell simulations of the ion Weibel instability. The derived approximate analytical solutions reveal the various dependencies of the ion relaxation to isotropy. In particular, it is found that the influence of the electron screening can affect the results of simulations using an unphysical electron mass.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Communication: Note on detailed balance in symmetrical quasi-classical models for electronically non-adiabatic dynamics

It is noted that the recently developed symmetrical quasi-classical (SQC) treatment of the Meyer-Miller (MM) model for the simulation of electronically non-adiabatic dynamics provides a good description of detailed balance, even though the dynamics which results from the classical MM Hamiltonian is “Ehrenfest dynamics” (i.e., the force on the nuclei is an instantaneous coherent average over all electronic states). This is seen to be a consequence of the SQC windowing methodology for “processing” the results of the trajectory calculation. For a particularly simple model discussed here, this is shown to be true regardless of the choice of windowing function employed in the SQC model, and for a more realistic full classical molecular dynamics simulation, it is seen to be maintained correctly for very long time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗