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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Evaluation of an analytic linear Boltzmann transport equation solver for high-density inhomogeneities

Purpose: Acuros external beam (Acuros XB) is a novel dose calculation algorithm implemented through the ECLIPSE treatment planning system. The algorithm finds a deterministic solution to the linear Boltzmann transport equation, the same equation commonly solved stochastically by Monte Carlo methods. This work is an evaluation of Acuros XB, by comparison with Monte Carlo, for dose calculation applications involving high-density materials. Existing non-Monte Carlo clinical dose calculation algorithms, such as the analytic anisotropic algorithm (AAA), do not accurately model dose perturbations due to increased electron scatter within high-density volumes. Methods: Acuros XB, AAA, and EGSnrc based Monte Carlo are used to calculate dose distributions from 18 MV and 6 MV photon beams delivered to a cubic water phantom containing a rectangular high density (4.0-8.0 g/cm{sup 3}) volume at its center. The algorithms are also used to recalculate a clinical prostate treatment plan involving a unilateral hip prosthesis, originally evaluated using AAA. These results are compared graphically and numerically using gamma-index analysis. Radio-chromic film measurements are presented to augment Monte Carlo and Acuros XB dose perturbation data. Results: Using a 2% and 1 mm gamma-analysis, between 91.3% and 96.8% of Acuros XB dose voxels containing greater than 50% the normalized dose were in agreement with Monte Carlo data for virtual phantoms involving 18 MV and 6 MV photons, stainless steel and titanium alloy implants and for on-axis and oblique field delivery. A similar gamma-analysis of AAA against Monte Carlo data showed between 80.8% and 87.3% agreement. Comparing Acuros XB and AAA evaluations of a clinical prostate patient plan involving a unilateral hip prosthesis, Acuros XB showed good overall agreement with Monte Carlo while AAA underestimated dose on the upstream medial surface of the prosthesis due to electron scatter from the high-density material. Film measurements support the dose perturbations demonstrated by Monte Carlo and Acuros XB data. Conclusions: Acuros XB is shown to perform as well as Monte Carlo methods and better than existing clinical algorithms for dose calculations involving high-density volumes.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1973

Finite element analysis of unsteady incompressible flow around an oscillating obstacle of arbitrary shape.

An analytical procedure based on Navier-Stokes equations was developed for representing unsteady flow patterns around oscillating obstacles. A variational formulation of the Helmholtz vorticity equation was discretized in finite element form and integrated numerically. At each step of the numerical integration the velocity field around the obstacle was determined from the finite element solution of Poisson's equation. The time-dependent boundary conditions around the oscillating obstacle were introduced as external constraints at each time step of the numerical integration. The obtained results for a cylinder and an airfoil were illustrated in the form of streamlines and vorticity and pressure distributions.

Bratanow, T.↗
DOE OSTI2022

LOKI

LOKI is a simulation code that models weakly-coupled plasma evolution using Eulerian kinetic models in four phase space dimensions. The code is useful to understand basic plasma nonlinear plasma physics phenomena - in particular, wave-particle and wave-wave resonances that occur in laser plasma interactions. LOKI can simulate fundamental physical process in low-density plasmas on a scale of hundreds of light wavelengths. It does so by solving the relativistic Vlasov and Valsov-Fokker-Planck differential transport equations describing the collision less and low-collisionality evolution of charged particles in electromagnetic fields in two configuration space and two velocity space dimensions. Two principle electromagnetic models are provided: electrostatic (Poisson's Equation) and electromagnetic (Maxwell's equations).

DIMITS, ANDRIS↗
DOE OSTI2016

LOKI

LOKI is a simulation code that models weakly-coupled plasma evolution using Eulerian kinetic models in four phase space dimensions. The code is useful to understand basic plasma nonlinear plasma physics phenomena - in particular, wave-particle and wave-wave resonances that occur in laser plasma interactions. LOKI can simulate fundamental physical process in low-density plasmas on a scale of hundreds of light wavelengths. It does so by solving the Vlasov and Valsov-Fokker-Planck differential transport equations describing the collision less and low-collisionality evolution of charged particles in electromagnetic fields in two configuration space and two velocity space dimensions. Two principle electromagnetic models are provided: electrostatic (Poisson's Equation) and electromagnetic (Maxwell's equations).

Banks, Jeffrey↗
NASA NTRS1981

Three-dimensional structures and turbulence closure of the wake developing in a wall shear layer

The turbulent wake interacting with the rotating wall shear layer is investigated analytically and numerically. The turbulent wakes of the rotating blades in a compressor which are interacting with the rotating hub-wall boundary layer are analyzed. A modified version of the closure model of the pressure-strain correlation term in the Reynolds stress transport equation is developed to predict the effect of rotation, which is appreciable for the present flow because the thick hub-wall boundary layer is interacting with the rotor wake. It is noted that the Poisson type equation for the pressure-strain correlation has an extra rotation term when the entire flow field is rotating. This extra rotation term is modeled to accommodate the effect of rotation. In addition, the standard correction for the wall effect is incorporated for the utilized Reynolds stress closure model. The rotation-modified Reynolds stress closure model is used to predict the present flow, and the predictions are compared with the experimental data. The experimental data reveal that the characteristics of the three-dimensional turbulent wake interacting with the wall shear layer are considerably altered by the effects of the wall and the rotation. These features are predicted with good accuracy by the turbulence closure model developed.

Hah, C.↗
NASA NTRS1974

Numerical calculations of velocity and pressure distribution around oscillating airfoils

An analytical procedure based on the Navier-Stokes equations was developed for analyzing and representing properties of unsteady viscous flow around oscillating obstacles. A variational formulation of the vorticity transport equation was discretized in finite element form and integrated numerically. At each time step of the numerical integration, the velocity field around the obstacle was determined for the instantaneous vorticity distribution from the finite element solution of Poisson's equation. The time-dependent boundary conditions around the oscillating obstacle were introduced as external constraints, using the Lagrangian Multiplier Technique, at each time step of the numerical integration. The procedure was then applied for determining pressures around obstacles oscillating in unsteady flow. The obtained results for a cylinder and an airfoil were illustrated in the form of streamlines and vorticity and pressure distributions.

Bratanow, T.↗
DOE OSTI2018

Phase-field model of pitting corrosion kinetics in metallic materials

This study presents a thermodynamically consistent phase field model for the quantitative prediction of the pitting corrosion kinetics in metallic materials. An order parameter is introduced to represent the metal’s physical state at each point in the entire domain. The free energy of the metal-electrolyte system is defined in terms of its metal ion concentration and the order parameter. The mass transport in the electrolyte and the electrochemical reactions in the electrolyte/metal interface are taken into consideration in the model to simulate metal corrosion in a corrosive environment. The governing equations for mass transport and the order parameter are solved in such a manner that the system’s free energy is reduced as a result of diffusion and migration processes, and the distribution of electrostatic potential is governed by Poisson’s equation. A calibration study is performed to couple the kinetic interface parameter with the corrosion current density, which results in a direct relationship between overpotential and the kinetic interface parameter. A comparative study is performed to validate the phase field model against the experimental results. Several case studies are also examined to understand the corrosion behavior of closely located pits, stressed material, ceramic particles-reinforced steel, and crystallographic orientation dependence.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Numerical simulation of transonic separated flows over low-aspect ratio wings

Transonic flow fields about a low-aspect-ratio advanced technology wing have been computed using a viscous/inviscid zonal approach. The flow field near the wing where viscous effects are important was solved using the 'Reynolds-Averaged Navier-Stokes Equations' in 'thin-layer' form. The Euler equations were used to determine the flow field in regions away from the wing where viscous effects are insignificant. A zonal grid using an H-H topology was generated around the wing by first solving a set of Poisson's equations for the global grid. This grid was then subdivided into separate zones of viscous or inviscid flow as suggested by the flow physics. A series of flow cases were computed and compared with corresponding sets of experimental data. All cases showed good agreement with experiment in terms of the pressure field. Also, a good correlation between computed separated surface flow and experimental oil flow was obtained.

Kaynak, U.↗
DOE OSTI2018

Stochastic differential equation in a random environment

Solutions of the Itô stochastic differential equation in a random environment are considered. The random environment is formed by the generalized telegraph process. It is proved that the initial problem is equivalent to a system of two stochastic differential equations with nonrandom coefficients. The first equation is the Itô equation, and the initial process is its solution. The second equation is an equation with Poisson process, and its solution is a generalized telegraph process. The theorems of existence and uniqueness of strong and weak solutions are proved.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Generalization of the Cauchy–Poisson Method and the Construction of Timoshenko-Type Equations

We consider a generalization of the Cauchy–Poisson method to the n-dimensional Euclidean space and its application to the construction of hyperbolic approximations. The presented investigation generalizes and supplements the results obtained earlier. In the Euclidean space, we introduce certain restrictions for the derivatives. The principle of hyperbolic degeneracy in terms of parameters is formulated and its realization in the form of necessary and sufficient conditions is presented. In a special case of fourdimensional space (in which the operators are preserved up to the sixth order), we obtain a generalized hyperbolic equation for the bending vibrations of plates with coefficients that depend only on the Poisson ratio. This equation includes, as special cases, the well-known Bernoulli–Euler, Kirchhoff, Rayleigh, and Timoshenko equations. As the development of Maxwell's and Einstein's investigations of the propagation of perturbations with finite velocity in continuous media, we can mention the nontrivial construction of Timoshenko’s equation for the bending vibrations of a beam.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Analysis and Simulation of One-Dimensional Transport Models for Lithium Symmetric Cells

The main objective of this paper is to analyze transport models for lithium symmetric cells and arrive at an efficient model and code to simulate the same. Two one-dimensional models are considered. The first model uses the dilute solution Nernst–Planck equations in conjunction with the electroneutrality assumption (EN-NP model). For binary electrolytes, an analytical solution for electrolyte concentration is derived and compared with numerical solutions by an approximate finite volume method. The second approach relaxes the electroneutrality assumption by way of Poisson’s equation for the electrostatic potential (PNP model). The computational difficulties of the PNP model are tackled using the approximate finite volume method, with demonstrated convergence characteristics even with bulk dimensions several orders of magnitude larger than the characteristic double layer size. A robust code is developed for the PNP model. The computationally efficient transport models can facilitate simulations, physical understanding, and analysis. This is illustrated by a case study in which these models are coupled with modified kinetic models, which are then parameterized with experimental voltage response data using a systems-level approach. The estimated parameters provide further insight into the electrochemical phenomena underpinning voltage transitions in symmetric cells.

25 ENERGY STORAGE↗
DOE OSTI2017

Field Dislocation Mechanics for heterogeneous elastic materials: A numerical spectral approach

Spectral methods using Fast Fourier Transform (FFT) algorithms have recently seen a surge in interest in the mechanics of materials community. The present work addresses the critical question of determining accurate local mechanical fields using FFT methods without artificial fluctuations arising from materials and defects induced discontinuities. Precisely, this work introduces a numerical approach based on intrinsic discrete Fourier transforms for the simultaneous treatment of material discontinuities arising from the presence of dislocations and from elastic stiffness heterogeneities. To this end, the elasto-static equations of the field dislocation mechanics theory for periodic heterogeneous materials are numerically solved with FFT in the case of dislocations in proximity of inclusions of varying stiffness. An optimal intrinsic discrete Fourier transform method is sought based on two distinct schemes. A centered finite difference scheme for differential rules are used for numerically solving the Poisson-type equation in the Fourier space, while centered finite differences on a rotated grid is chosen for the computation of the modified Fourier–Green’s operator associated with the Lippmann–Schwinger-type equation. By comparing different methods with analytical solutions for an edge dislocation in a composite material, it is found that the present spectral method is accurate, devoid of any numerical oscillation, and efficient even for an infinite phase elastic contrast like a hole embedded in a matrix containing a dislocation. The present FFT method is then used to simulate physical cases such as the elastic fields of dislocation dipoles located near the matrix/inclusion interface in a 2D composite material and the ones due to dislocation loop distributions surrounding cubic inclusions in 3D composite material. In these configurations, the spectral method allows investigating accurately the elastic interactions and image stresses due to dislocation fields in the presence of elastic inhomogeneities.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A model for discrete fracture-clay rock interaction incorporating electrostatic effects on transport

Abstract A model based on the code CrunchClay is presented for a fracture-clay matrix system that takes electrostatic effects on transport into account. The electrostatic effects on transport include those associated with the development of a diffusion potential as captured by the Nernst-Planck equation, and the formation of a diffuse layer bordering negatively charged clay particles within which partial anion exclusion occurs. The model is based on a dual continuum formulation that accounts for diffuse layer and bulk water pore space, providing a more flexible framework than is found in the classical mean electrostatic potential models. The diffuse layer model is obtained by volume averaging ion concentrations in the Poisson-Boltzmann equation, but also includes the treatment of longitudinal transport within this continuum. The calculation of transport within the bulk and diffuse layer porosity is based on a new formulation for the Nernst-Planck equation that considers averaging of diffusion coefficients and accumulation factors at grid cell interfaces. Equations for function residuals and the associated Jacobian matrix are presented such that the system of nonlinear differential-algebraic equations can be solved with Newton’s method. As an example, we consider a 2D system with a single discrete fracture within which flow and advective transport occurs that is coupled to diffusion in the clay-rich matrix. The simulation results demonstrate the lack of retardation for anions (e.g., 36 Cl − ) of the contaminant plume within the fracture flow system because they are largely excluded from the charged clay rock, while the migration of cations (e.g., 90 Sr ++ ) is more strongly attenuated. The diffusive loss of divalent cations in particular from the fracture is accentuated by their accumulation in the diffuse layer within the clay-rich matrix.

58 GEOSCIENCES↗
NASA NTRS1982

An implicit solution of the three-dimensional Navier-Stokes equations for an airfoil spanning a wind tunnel

An implicit finite-difference algorithm is developed for the numerical solution of the incompressible three dimensional Navier-Stokes equations in the non-conservative primitive-variable formulation. The flow field about an airfoil spanning a wind-tunnel is computed. The coordinate system is generated by an extension of the two dimensional body-fitted coordinate generation techniques of Thompson, as well as that of Sorenson, into three dimensions. Two dimensional grids are stacked along a spanwise coordinate defined by a simple analytical function. A Poisson pressure equation for advancing the pressure in time is arrived at by performing a divergence operation on the momentum equations. The pressure at each time-step is calculated on the assumption that continuity be unconditionally satisfied. An eddy viscosity coefficient, computed according to the algebraic turbulence formulation of Baldwin and Lomax, simulates the effects of turbulence.

Moitra, A.↗
NASA NTRS1978

A well posed boundary value problem in transonic gas dynamics

A boundary value problem for the Tricomi equation was studied in connection with transonic gas dynamics. The transformed equation delta u plus 1/3Y u sub Y equals 0 in canonical coordinates was considered in the complex domain of two independent complex variables. A boundary value problem was then set by prescribing the real part of the solution on the boundary of the real unit circle. The Dirichlet problem in the upper unit semicircle with vanishing values of the solution at Y = 0 was solved explicitly in terms of the hypergeometric function for the more general Euler-Poisson-Darboux equation. An explicit representation of the solution was also given for a mixed Dirichlet and Neumann problem for the same equation and domain.

Sanz, J. M.↗
NASA NTRS1985

SSME Turbopump Turbine Computations

A two-dimensional viscous code was developed to be used in the prediction of the flow in the SSME high-pressure turbopump blade passages. The rotor viscous code (RVC) employs a four-step Runge-Kutta scheme to solve the two-dimensional, thin-layer Navier-Stokes equations. The Baldwin-Lomax eddy-viscosity model is used for these turbulent flow calculations. A viable method was developed to use the relative exit conditions from an upstream blade row as the inlet conditions to the next blade row. The blade loading diagrams are compared with the meridional values obtained from an in-house quasithree-dimensional inviscid code. Periodic boundary conditions are imposed on a body-fitted C-grid computed by using the GRAPE GRids about Airfoils using Poisson's Equation (GRAPE) code. Total pressure, total temperature, and flow angle are specified at the inlet. The upstream-running Riemann invariant is extrapolated from the interior. Static pressure is specified at the exit such that mass flow is conserved from blade row to blade row, and the conservative variables are extrapolated from the interior. For viscous flows the noslip condition is imposed at the wall. The normal momentum equation gives the pressure at the wall. The density at the wall is obtained from the wall total temperature.

Jorgenson, P. G. E.↗
DOE OSTI2019

The Poisson–Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients

Here, we present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the solute. A hierarchy of approximations for this model includes a linear approximation for weak electrostatic potentials, finite size of the mobile electrolyte ions, and a Stern-layer correction. Recasting the Poisson-Boltzmann equations into Euler-Lagrange equations then significantly simplifies the derivation of the free energy of solvation for these approximate models. The parameters of the model are either fit directly to experimental observables-e.g., the finite ion size-or optimized for agreement with experimental results. Experimental data for this optimization are available in the form of Sechenov coefficients that describe the linear dependence of the salting-out effect of solutes with respect to the electrolyte concentration. In the final part, we rationalize the qualitative disagreement of the finite ion size modification to the Poisson-Boltzmann model with experimental observations by taking into account the electrolyte concentration dependence of the Stern layer. A route toward a revised model that captures the experimental observations while including the finite ion size effects is then outlined. This implementation paves the way for the study of electrochemical and electrocatalytic processes of molecules and cluster models with accurate electronic structure methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗