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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

CFD-Informed Spacer Grid Models in the Subchannel Code CTF

Data from computational fluid dynamics (CFD) simulations can be utilized to improve the predictive capabilities of the subchannel code CTF. Past work incorporating CFD results into CTF has included accounting for directed crossflow and turbulent mixing between adjacent subchannels. Spacer grids impact fluid flow in various ways, and this work focuses on four spacer grid effects, namely: 1. Directed crossflow; 2. Turbulent mixing; 3. Enhanced downstream heat transfer; 4. Pressure drop correlation. Heat transfer augmentation occurs partially due to the disturbances in the developed flow and from the additional turbulence generated by the presence of obstructions in the fluid flow's path. The boundary layer disruption is caused in part by the newly-directed flow just downstream of the spacer grid vanes. This effect lessens as the distance from the grid increases and the flow returns to its developed state, closer to what would be expected in a bare subchannel. Current plans of this work are to develop a method for incorporating the effects of spacer grids on the heat transfer calculation within CTF. Proposed techniques include the addition of an enhancement factor to the local heat transfer coefficient. The inclusion of CFD data from properly-designed simulations will allow CTF to better predict parameters such as fluid temperatures near spacer grids. Improved pressure loss coefficients for each grid can also be generated using CFD simulations. The heat transfer modification has been studied, with other authors noting correlations which are dependent on grid properties such as the blockage ratio. Parameters considered in this study are the turbulent kinetic energy (TKE) and vorticity. There are currently no models to calculate or store either of these parameters within CTF. When accounting for spacer grid effects in CTF, it is important to not double-count the effects towards two different CTF models. This requires carefully designing CFD simulations around capturing specific phenomena from the grids and being able to apply these CFD results to all appropriate flow conditions. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

CFD Simulation of Bubble Growing Under a Downward Facing Surface

The heat removing of downward facing surface is an important issue in many areas, including nuclear safety, solar storage system and electronic cooling devices. Therefore, the characteristic and heat removal capability of downward facing boiling were investigated by many experiments in recent years. Among these studies, the thickness of bubble is considered as an important parameter. The increasing of bubble thickness will increase the thermal resistance of cooling process and reduce the cooling ability. In order to focus on the dynamics of bubble thickness, Das et al. injected air into sodium dodecyl sulphate (SDS) solution through a nozzle under the horizontal downward facing surface. The bubble will be formed by the air injection and kept under the horizontal plate. The diameter of nozzle, horizontal plate and SDS solution tank are 2 mm, 20 mm and 30 mm, respectively. The growing processing and the stable thickness of the bubble were recorded in the experiment. Basing on the conditions of Das's experiment, the appropriate computational fluid dynamics (CFD) simulation was conducted. The growing process and the stable thickness of bubble under difference contact angle are predicted by CFD in this study.

42 ENGINEERING↗
DOE OSTI2022

Application of Monte Carlo code SHIFT for MSBR dose rate calculations

This paper presents a study that applied the Monte Carlo code SHIFT to calculate the radiological environment within a detailed Molten Salt Breeder Reactor (MSBR) model. It represents one of the first applications of the SHIFT code in stand-alone simulations for non-light water reactors to help demonstrate the code's potential uses in the design, licensing, and operation of advanced reactors. The radiological conditions of the MSBR were modeled when the reactor is at two different operation modes: normal full power and a drained state. The Forward Weighted-Consistent Adjoint Driven Importance Sampling (FW-CADIS) hybrid method in SHIFT was applied successfully to calculate the ex-core neutron and gamma dose rates for the MSBR at full power. Neutron and gamma dose rates within the drain cell were also calculated for the MSBR at the drained state by integrating the source terms obtained from an ORIGEN-S depletion calculation into the SHIFT simulation. The results indicate that in the drained state, the delayed gammas from the depleted fuel salt are the main contributors to the dose rates. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Cellular Automaton Modeling of Dynamic Recrystallization of Nimonic 80A Superalloy Based on Inhomogeneous Distribution of Dislocations Inside Grains

A modified cellular automaton (CA) model in the time and space scale is developed to simulate the dynamic recrystallization (DRX) mechanism of Nimonic 80A nickel-base superalloy during hot deformation. Some necessary thermo-mechanical parameters used as input data in CA approach such as work hardening and softening coefficient are fitted according to the previous hot compression experiments. Based on the experimental results, nucleation kinetics is modified as a function of Zener-Holloman parameter. A dislocation density model at transient recrystallization boundary is proposed, in which the dislocation density is a function of temperature, strain rate and annealed dislocation density. The simulated results are in good agreement with experimental results, proving that the modified CA model is capable of predicting both flow behavior and microstructural evolution of Nimonic 80A during hot deformation. According to the experimental and simulated results, the DRX behavior is discussed in detail. It demonstrates that the flow stress and microstructural evolution of DRX have a relationship with the deformation temperature and strain rate.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Can Electrical Resistance Tomography be used for imaging unsaturated moisture flow in cement-based materials with discrete cracks?

Previously, it has been shown that Electrical Resistance Tomography (ERT) can be used for monitoring moisture flow in undamaged cement-based materials. In this work, we investigate whether ERT could be used for imaging three-dimensional (3D) unsaturated moisture flow in cement-based materials that contain discrete cracks. Novel computational methods based on the so-called absolute imaging framework are developed and used in ERT image reconstructions, aiming at a better tolerance of the reconstructed images with respect to the complexity of the conductivity distribution in cracked material. ERT is first tested using specimens with physically simulated cracks of known geometries, and corroborated with numerical simulations of unsaturated moisture flow. Next, specimens with loading-induced cracks are imaged; here, ERT reconstructions are evaluated qualitatively based on visual observations and known properties of unsaturated moisture flow. Results indicate that ERT is a viable method of visualizing 3D unsaturated moisture flow in cement-based materials with discrete cracks. - Highlights: • 3D EIT is developed to visualize water ingress in cracked mortar. • Mortar with different size discrete cracks are used. • The EIT results are corroborated with numerical simulations. • EIT results accurately show the temporal and spatial variation of water content. • EIT is shown to be a viable method to monitor flow in cracks and matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Efficient numerical methods for computing ground states of spin-1 Bose–Einstein condensates based on their characterizations

In this paper, we propose efficient numerical methods for computing ground states of spin-1 Bose–Einstein condensates (BECs) with/without the Ioffe–Pritchard magnetic field B(x). When B(x)≠0, a numerical method is introduced to compute the ground states and it is also applied to study properties of ground states. Numerical results suggest that the densities of m{sub F}=±1 components in ground states are identical for any nonzero B(x). In particular, if B(x)≡B≠0 is a constant, the ground states satisfy the single-mode approximation. When B(x)≡0, efficient and simpler numerical methods are presented to solve the ground states of spin-1 BECs based on their ferromagnetic/antiferromagnetic characterizations. Numerical simulations show that our methods are more efficient than those in the literature. In addition, some conjectures are made from our numerical observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Simulation of confined magnetohydrodynamic flows with Dirichlet boundary conditions using a pseudo-spectral method with volume penalization

A volume penalization approach to simulate magnetohydrodynamic (MHD) flows in confined domains is presented. Here the incompressible visco-resistive MHD equations are solved using parallel pseudo-spectral solvers in Cartesian geometries. The volume penalization technique is an immersed boundary method which is characterized by a high flexibility for the geometry of the considered flow. In the present case, it allows to use other than periodic boundary conditions in a Fourier pseudo-spectral approach. The numerical method is validated and its convergence is assessed for two- and three-dimensional hydrodynamic (HD) and MHD flows, by comparing the numerical results with results from literature and analytical solutions. The test cases considered are two-dimensional Taylor–Couette flow, the z-pinch configuration, three dimensional Orszag–Tang flow, Ohmic-decay in a periodic cylinder, three-dimensional Taylor–Couette flow with and without axial magnetic field and three-dimensional Hartmann-instabilities in a cylinder with an imposed helical magnetic field. Finally, we present a magnetohydrodynamic flow simulation in toroidal geometry with non-symmetric cross section and imposing a helical magnetic field to illustrate the potential of the method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Preconditioned steepest descent methods for some nonlinear elliptic equations involving p-Laplacian terms

We describe and analyze preconditioned steepest descent (PSD) solvers for fourth and sixth-order nonlinear elliptic equations that include p-Laplacian terms on periodic domains in 2 and 3 dimensions. The highest and lowest order terms of the equations are constant-coefficient, positive linear operators, which suggests a natural preconditioning strategy. Such nonlinear elliptic equations often arise from time discretization of parabolic equations that model various biological and physical phenomena, in particular, liquid crystals, thin film epitaxial growth and phase transformations. The analyses of the schemes involve the characterization of the strictly convex energies associated with the equations. We first give a general framework for PSD in Hilbert spaces. Based on certain reasonable assumptions of the linear pre-conditioner, a geometric convergence rate is shown for the nonlinear PSD iteration. We then apply the general theory to the fourth and sixth-order problems of interest, making use of Sobolev embedding and regularity results to confirm the appropriateness of our pre-conditioners for the regularized p-Lapacian problems. Our results include a sharper theoretical convergence result for p-Laplacian systems compared to what may be found in existing works. We demonstrate rigorously how to apply the theory in the finite dimensional setting using finite difference discretization methods. Numerical simulations for some important physical application problems – including thin film epitaxy with slope selection and the square phase field crystal model – are carried out to verify the efficiency of the scheme.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

The prototype of a detector for monitoring the cosmic radiation neutron flux on ground

This work presents a comparison between the results of experimental tests and Monte Carlo simulations of the efficiency of a detector prototype for on-ground monitoring the cosmic radiation neutron flux. The experimental tests were made using one conventional {sup 241}Am-Be neutron source in several incidence angles and the results were compared to that ones obtained with a Monte Carlo simulation made with MCNPX Code.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Misfit strain-temperature phase diagrams and domain stability of asymmetric ferroelectric capacitors: Thermodynamic calculation and phase-field simulation

Thermodynamic calculation and phase-field simulation have been conducted to investigate the misfit strain-temperature phase diagrams, dielectric property, and domain stability of asymmetric ferroelectric capacitors (FCs), with considering the effects of dissimilar screening properties and work function steps at the two interfaces. The distinct features of asymmetric FCs from their symmetric counterparts have been revealed and discussed. Polar states with nonzero out-of-plane polarization in parallel with the built-in field are found preferential to form in asymmetric FCs. Meanwhile, the built-in field breaks the degeneracy of states with out-of-plane polarization in anti-directions. This leads to the necessity of redefining phases according to the bistability of out-of-plane polarization. Moreover, the phase stability as well as the dielectric behavior can be significantly controlled by the properties of electrodes, misfit strain, and temperature. The phase-field simulation result also shows that polydomain instability would happen in asymmetric FCs as the equivalence of domain stability in anti-directions is destroyed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Knudsen torque on heated micro beams

Thermally induced mechanical loading has been shown to have significant effects on micro/nano objects immersed in a gas with a non-uniform temperature field. While the majority of existing studies and related applications focus on forces, we investigate the torque, and thus the rotational motion, produced by such a mechanism. Using the asymptotic analysis in the near continuum regime, the Knudsen torque acting on an asymmetrically located uniformly heated microbeam in a cold enclosure is investigated. The existence of a non-zero net torque is demonstrated. In addition, it has been found that by manipulating the system configuration, the rotational direction of the torque can be changed. Two types of rotational motion of the microbeam have been identified: the pendulum motion of a rectangular beam, and the unidirectional rotation of a cylindrical beam. A rotational frequency of 4 rpm can be achieved for the cylindrical beam with a diameter of 3μm at Kn = 0.005. Illustrated by the simulations using the direct simulation of Monte Carlo, the Knudsen torque can be much increased in the transition regime, demonstrating the potential of Knudsen torque serving as a rotation engine for micro/nano objects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Probing the folded state and mechanical unfolding pathways of T4 lysozyme using all-atom and coarse-grained molecular simulation

The Bacteriophage T4 Lysozyme (T4L) is a prototype modular protein comprised of an N-terminal and a C-domain domain, which was extensively studied to understand the folding/unfolding mechanism of modular proteins. To offer detailed structural and dynamic insights to the folded-state stability and the mechanical unfolding behaviors of T4L, we have performed extensive equilibrium and steered molecular dynamics simulations of both the wild-type (WT) and a circular permutation (CP) variant of T4L using all-atom and coarse-grained force fields. Our all-atom and coarse-grained simulations of the folded state have consistently found greater stability of the C-domain than the N-domain in isolation, which is in agreement with past thermostatic studies of T4L. While the all-atom simulation cannot fully explain the mechanical unfolding behaviors of the WT and the CP variant observed in an optical tweezers study, the coarse-grained simulations based on the Go model or a modified elastic network model (mENM) are in qualitative agreement with the experimental finding of greater unfolding cooperativity in the WT than the CP variant. Interestingly, the two coarse-grained models predict different structural mechanisms for the observed change in cooperativity between the WT and the CP variant—while the Go model predicts minor modification of the unfolding pathways by circular permutation (i.e., preserving the general order that the N-domain unfolds before the C-domain), the mENM predicts a dramatic change in unfolding pathways (e.g., different order of N/C-domain unfolding in the WT and the CP variant). Based on our simulations, we have analyzed the limitations of and the key differences between these models and offered testable predictions for future experiments to resolve the structural mechanism for cooperative folding/unfolding of T4L.

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

Vibrational energy flow in the villin headpiece subdomain: Master equation simulations

We examine vibrational energy flow in dehydrated and hydrated villin headpiece subdomain HP36 by master equation simulations. Transition rates used in the simulations are obtained from communication maps calculated for HP36. In addition to energy flow along the main chain, we identify pathways for energy transport in HP36 via hydrogen bonding between residues quite far in sequence space. The results of the master equation simulations compare well with all-atom non-equilibrium simulations to about 1 ps following initial excitation of the protein, and quite well at long times, though for some residues we observe deviations between the master equation and all-atom simulations at intermediate times from about 1–10 ps. Those deviations are less noticeable for hydrated than dehydrated HP36 due to energy flow into the water.

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

Numerical solution of 2D wet steam flow with non-equilibrium condensation and real thermodynamics

An approach to modeling of wet steam flow with non-equilibrium condensation phenomenon is presented. The first part of our flow model is homogeneous Euler system of transport equations for mass, momentum and total energy of wet steam (mixture). The additional second part describes liquid phase via non-homogeneous system of transport equations for moments of droplets number distribution function and relies on corrected classical nucleation theory. Moment equations are closed by linearization of droplet growth rate model. All necessary relations for thermodynamic properties of steam are provided by IAPWS set of equations. However, properties of condensate are simply modeled by liquid saturation data. Two real equations of state are implemented. Recently developed CFD formulation for entropy (does not require iteration process) and so-called IAPWS special gas equation for Helmholtz energy (one iteration loop is necessary). Flow model is validated on converging-diverging supersonic nozzle with Barschdorff geometry. Simulations were performed by in-house CFD code based on finite volume method and stiff character of equations was solved by symmetrical time operator splitting. Achieved results satisfactorily agreed with experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Optical modeling and electrical properties of cadmium oxide nanofilms: Developing a meta–heuristic calculation process model

Cadmium oxide thin films were deposited onto glass substrates by sol–gel dip-coating method and annealed in air. The normal incidence transmittance of the films was measured by a spectrophotometer. D.C electrical parameters such as carrier concentration and mobility were analyzed by Hall Effect measurements. A combination of Forouhi–Bloomer and standard Drude model was used to simulate the optical constants and thicknesses of the films from transmittance data. The transmittance spectra of the films in the visible domain of wavelengths were successfully fitted by using the result of a hybrid particle swarm optimization method and genetic algorithm. The simulated transmittance is in good accordance with the measured spectrum in the whole measurement wavelength range. The electrical parameters obtained from the optical simulation are well consistent with those measured electrically by Hall Effect measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Brief introduction of the neutrino event generators

The neutrino interaction simulation programs (event generators) play an important role in the neutrino experiments. This article briefly explains what is the neutrino event generator and how it works.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Terahertz wavefront control by tunable metasurface made of graphene ribbons

We propose a tunable metasurface consisting of an array of graphene ribbons on a silver mirror with a SiO{sub 2} gap layer to control reflected wavefront at terahertz frequencies. The graphene ribbons exhibit localized plasmon resonances depending on their Fermi levels to introduce abrupt phase shifts along the metasurface. With interference of the Fabry-Perot resonances in the SiO{sub 2} layer, phase shift through the system is largely accumulated, covering the 0-to-2π range for full control of the wavefront. Numerical simulations prove that wide-angle beam steering up to 53° with a high reflection efficiency of 60% is achieved at 5 THz within a switching time shorter than 0.6 ps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Soft mean spherical approximation for dusty plasma liquids: Level of accuracy and analytic expressions

The soft mean spherical approximation is employed for the study of the thermodynamics of dusty plasma liquids, the latter treated as Yukawa one-component plasmas. Within this integral theory method, the only input necessary for the calculation of the reduced excess energy stems from the solution of a single non-linear algebraic equation. Consequently, thermodynamic quantities can be routinely computed without the need to determine the pair correlation function or the structure factor. The level of accuracy of the approach is quantified after an extensive comparison with numerical simulation results. The approach is solved over a million times with input spanning the whole parameter space and reliable analytic expressions are obtained for the basic thermodynamic quantities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗