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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Variational Discrete Action Theory

In this work, we propose the variational discrete action theory (VDAT) to study the ground state properties of quantum many-body Hamiltonians. VDAT is a variational theory based on the sequential product density matrix (SPD) ansatz, characterized by an integer $\mathscr{N}$, which monotonically approaches the exact solution with increasing $\mathscr{N}$. To evaluate the SPD, we introduce a discrete action and a corresponding integer time Green’s function. We use VDAT to exactly evaluate the SPD in two canonical models of interacting electrons: the Anderson impurity model and the d = ∞ Hubbard model. For the latter, we evaluate $\mathscr{N}$ = 2 – 4, where $\mathscr{N}$ = 2 recovers the Gutzwiller approximation (GA), and we show that $\mathscr{N}$ = 3, which exactly evaluates the Gutzwiller-Baeriswyl wave function, provides a truly minimal yet precise description of Mott physics with a cost similar to that of the GA. VDAT is a flexible theory for studying quantum Hamiltonians, competing both with state-of-the-art methods and simple, efficient approaches all within a single framework.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Effect of Production Bias on Radiation-Induced Segregation in Ni-Cr Alloys

We present an in-depth investigation into the Radiation-Induced Segregation (RIS) phenomenon in Ni-Cr alloys. All the pivotal factors affecting RIS such as surface’s absorption efficiency, grain size, production bias, dose rate, temperature, and sink density were systematically studied. Through comprehensive simulations, the individual and collective impacts of these factors were analyzed, enabling a refined understanding of RIS. A notable finding was the significant influence of production bias on point defects’ interactions with grain boundaries/surfaces, thereby playing a crucial role in RIS processes. Production bias alters the neutrality of these interactions, leading to a preferential absorption of one type of point defect by the boundary and consequent establishment of distinct surface-mediated patterns of point defects. These spatial patterns further result in non-monotonic spatial profiles of solute atoms near surfaces/grain boundaries, corroborated by experimental observations. In particular, a positive production bias, signifying a higher production rate of vacancies over interstitials, drives more Cr depletion at the grain boundary. Moreover, a temperature-dependent production bias must be considered to recover the experimentally reported dependence of RIS on temperature. The severity of radiation damage and RIS becomes more pronounced with increased production bias, dose rate, and grain size, while high temperatures or sink density suppress the RIS severity. Model predictions were validated against experimental data, showcasing robust qualitative and quantitative agreements. The findings pave the way for further exploration of these spatial dependencies in subsequent studies, aiming to augment the comprehension and predictability of RIS processes in alloys.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Viscosity estimates for the crust and upper mantle from patterns of lacustrine shoreline deformation in the Eastern Great Basin

The deformed shorelines of Lake Bonneville constitute a classic source of information on lithospheric elastic thickness and upper mantle viscosity. We describe and apply a new model to a recently augmented data set. New data better constrain both the complex spatio-temporal pattern of the lake load and the crustal deformation response to that load. The history of lake level fluctuations has been significantly refined and somewhat modified. This is due to both more radiocarbon dates from within the Bonneville basin and to an improved calibration of the radiocarbon timescale itself. The data which constrain the crustal deformation pattern consist of ages and shoreline elevations from several hundred points which sample three major levels of Lake Bonneville and corresponding elevations from the high stands of three smaller lakes situated to the west of Lake Bonneville. The geometry of the Earth model incorporates an arbitrary number of layers overlying a half-space, and the rheology of each level can accommodate an arbitrary number of Maxwell viscoelastic elements in parallel. The inverse modeling comprises three complementary approaches: for the simplest configurations, we performed a direct search of the parameter space and delineated the irregular boundary of the subspace of acceptable models. For more complex configurations, we constrained the elastic parameters to their seismically determined values and then solved for viscosity versus depth profiles by either expressing the log(viscosity) versus log(depth) profile as a series of specially constructed orhtogonal polynomials, or by allowing each of 8-10 layers (plus the half-space) to have an independently determined viscosity. We found that the data do not strongly support (nor can they conclusively exclude) a more complex rheology than simple Maxwell viscoelasticity. The orthogonal polynomial solution exhibits an essentially monotonic decrease in viscosity with depth.

Bills, Bruce G.↗
NASA NTRS1983

XTRAN2L: A program for solving the general-frequency unsteady transonic small disturbance equation

A program, XTRAN2L, for solving the general-frequency unsteady transonic small disturbance potential equation was developed. It is a modification of the LTRAN2-NLR code. The alternating-direction-implicit (ADI) method of Rizzetta and Chin is used to advance solutions of the potential equation in time Engquist-Osher monotone spatial differencing is used in the ADI solution algorithm. As a result, the XTRAN2L code is more robust and more efficient than similar codes that use Murman-Cole type-dependent spatial differencing. Nonreflecting boundary conditions that are consistent with the general-frequency equation have been developed and implemented at the far-field boundaries. Use of those conditions allow the computational boundaries to be moved closer to the airfoil with no loss of accuracy. This makes the XTRAN2L code more economical to use.

Whitlow, W., Jr.↗
NASA NTRS1985

Completely monotone regression estimates of software failure rates

A method for estimating the present failure rate of a program is presented. A crude nonparameter estimate of the failure rate function is obtained from past failure times. This estimate is then smoothed by fitting a completely monotonic function, which is the solution of a quadratic programming problem. The value of the smoothed function at present time is used as the estimate of present failure rate. Results of a Monte Carlo study of performance are given.

Miller, D. R.↗
NASA NTRS1987

A generalized procedure for constructing an upwind based TVD scheme

A generalized formulation for constructing second- and higher-order accurate TVD (total variation diminishing) schemes is presented. A given scheme is made TVD by limiting antidiffusive flux differences with some linear functions, so-called limiters. The general idea of the formulation and its mathematical proof of Harten's TVD conditions is shown by applying the Lax-Wendroff method to scalar nonlinear equations and a constant-coefficient system of conservation laws. For the system of equations, several definitions are derived for the argument used in the limiter function and present their performance in numerical experiments. The formulation is extended to the nonlinear system. It is demonstrated that the present procedure can easily convert existing central or upwind, and second- or higher-order differencing schemes to preserve monotonicity and yield physically admissible solutions. The formulation is simple mathematically as well as numerically; both matrix-vector multiplication and Riemann solver are avoided. Although the notion of TVD is based on the initial value problem, application to the steady Euler equations of the formulation is also made.

Liou, Meng-Sing↗
DOE OSTI2021

Linear and nonlinear viscoelasticity of concentrated thermoresponsive microgel suspensions

We present an integrated experimental and theoretical study of the dynamics and rheology of self-crosslinked, slightly charged, temperature responsive soft poly(N-isopropylacrylamide) (pNIPAM) microgels over a wide range of concentration and temperature spanning the sharp change in particle size and intermolecular interactions across the lower critical solution temperature (LCST). Dramatic, non-monotonic changes in viscoelasticity are observed as a function of temperature, with distinct concentration dependence in the dense fluid, glassy, and soft-jammed regimes. Motivated by our experimental observations, we formulate a minimalistic model for the size dependence of a single microgel particle and the change of the interparticle interaction from purely repulsive to attractive upon heating. Using microscopic equilibrium and time-dependent statistical mechanical theories, theoretical predictions are quantitatively compared with experimental measurements of the shear modulus. Good agreement is found for the nonmonotonic temperature behavior that originates as a consequence of the competition between reduced microgel packing fraction and increasing interparticle attractions. Furthermore, testable predictions are made for nonlinear rheological properties such as the yield stress and strain. To our knowledge, this is the first attempt to quantitatively understand in a unified manner the viscoelasticity of dense, temperature-responsive microgel suspensions spanning a wide range of temperatures and concentrations.

42 ENGINEERING↗
NASA NTRS1987

A generalized procedure for constructing an upwind-based TVD scheme

A generalized formulation for constructing second- and higher-order accurate TVD (total variation diminishing) schemes is presented. A given scheme is made TVD by limiting antidiffusive flux differences with some nonlinear functions, so-called limiters. The general idea of the formulation and its mathematical proof of Harten's TVD conditions is shown by applying the Lax-Wendroff method to a scalar nonlinear equation and constant-coefficient system of conservation laws. For the system of equations, several definitions are derived for the argument used in the limiter function and present their performance to numerical experiments. Then the formulation is formally extended to the nonlinear system of equations. It is demonstrated that use of the present procedure allows easy conversion of existing central or upwind, and second- or higher-order differencing schemes so as to preserve monotonicity and to yield physically admissible solutions. The formulation is simple mathematically as well as numerically; neither matrix-vector multiplication nor Riemann solver is required. Roughly twice as much computational effort is needed as compared to conventional scheme. Although the notion of TVD is based on the initial value problem, application to the steady Euler equations of the formulation is also made. Numerical examples including various ranges of problems show both time- and spatial-accuracy in comparison with exact solutions.

Liou, Meng-Sing↗
NASA NTRS1987

On the thermal instability of galactic and cluster halos

The paper presents a detailed study of thermal instabilities in cooling flows associated with galaxies and clusters of galaxies. In the case of purely radiation-driven accretion onto a central object such as the cD galaxy M87, it is found that the gas is largely subject to overstability, rather than to monotonic instability. If thermal conductivity is taken into account, the flow is stabilized on scales of several kiloparsecs, even if the conductivity is appreciably reduced (e.g., about 1 percent) with respect to the Spitzer value. In no case are the globular perturbations (i.e., perturbations with comparable radial and azimuthal dimensions) found to be monotonically unstable. The paper presents numerical solutions of the local dispersion relation for the cooling flow in M87 and discusses the possible consequences of the results for a correct understanding of cooling flows.

Malagoli, A.↗
NASA NTRS1989

Calculating Transonic Flows About Airfoils

Small disturbances and aeroelastic effects simulated. XTRAN2L computer program used to calculate two-dimensional transonic flows about airfoils. Uses time-accurate, alternating-direction, implicit (ADI) finite-difference scheme to solve two-dimensional complete unsteady transonic small-disturbance equation. Engquist-Osher monotone spatial differencing used in ADI solution algorithm to provide robust and efficient program. Written in FORTRAN V.

Seidel, David A.↗
NASA NTRS1997

Accurate Monotonicity - Preserving Schemes With Runge-Kutta Time Stepping

A new class of high-order monotonicity-preserving schemes for the numerical solution of conservation laws is presented. The interface value in these schemes is obtained by limiting a higher-order polynominal reconstruction. The limiting is designed to preserve accuracy near extrema and to work well with Runge-Kutta time stepping. Computational efficiency is enhanced by a simple test that determines whether the limiting procedure is needed. For linear advection in one dimension, these schemes are shown as well as the Euler equations also confirm their high accuracy, good shock resolution, and computational efficiency.

Suresh, A.↗
NASA NTRS1986

Separated flows near the nose of a body of revolution

The solution of the Navier-Stokes equations for the problem of cross-flow separataion about a deforming cylinder was achieved by iteration. It was shown that the separation starts at the rear stagnation point and the point of primary separation moves upstram along the cylinder surface. A general method of linear stability analysis for nonparallel external flows was constructed, which consists of representing the eigenfunctions with complete orthogonal sets and forms characteristic equations with the Galerkin method. The method was applied to the Kovasznay flow which is an exact solution of the Navier-Stokes equation. The results show that when the critical parameter is exceeded, there are only a few isolated unstable eigen-frequencies. Another exact solution is shown to be absolutely and monotonically stable with respect to infinitesimal disturbances of all frequencies. The flow is also globally, asymptotically, and monotonically stable in the mean with respect o three-dimensional disturbances. This result forms the sound foundation of rigorous stability analysis for nonparallel flows, and provides an invaluable test ground for future studies of nonparallel flows in which the basic states do not posses exact solutions. The application of this method to the study of the formation of spiral vorticies near the nose of a rotating body of revolution is underway. The same method will be applied to the stability analysis of reversed flow over a plate with suction.

Lin, S. P.↗
NASA NTRS2016

Hybrid Differential Dynamic Programming with Stochastic Search

Differential dynamic programming (DDP) has been demonstrated as a viable approach to low-thrust trajectory optimization, namely with the recent success of NASA's Dawn mission. The Dawn trajectory was designed with the DDP-based Static/Dynamic Optimal Control algorithm used in the Mystic software.1 Another recently developed method, Hybrid Differential Dynamic Programming (HDDP),2, 3 is a variant of the standard DDP formulation that leverages both first-order and second-order state transition matrices in addition to nonlinear programming (NLP) techniques. Areas of improvement over standard DDP include constraint handling, convergence properties, continuous dynamics, and multi-phase capability. DDP is a gradient based method and will converge to a solution nearby an initial guess. In this study, monotonic basin hopping (MBH) is employed as a stochastic search method to overcome this limitation, by augmenting the HDDP algorithm for a wider search of the solution space.

Aziz, Jonathan↗
NASA NTRS2016

Hybrid Differential Dynamic Programming with Stochastic Search

Differential dynamic programming (DDP) has been demonstrated as a viable approach to low-thrust trajectory optimization, namely with the recent success of NASAs Dawn mission. The Dawn trajectory was designed with the DDP-based Static Dynamic Optimal Control algorithm used in the Mystic software. Another recently developed method, Hybrid Differential Dynamic Programming (HDDP) is a variant of the standard DDP formulation that leverages both first-order and second-order state transition matrices in addition to nonlinear programming (NLP) techniques. Areas of improvement over standard DDP include constraint handling, convergence properties, continuous dynamics, and multi-phase capability. DDP is a gradient based method and will converge to a solution nearby an initial guess. In this study, monotonic basin hopping (MBH) is employed as a stochastic search method to overcome this limitation, by augmenting the HDDP algorithm for a wider search of the solution space.

Aziz, Jonathan↗
NASA NTRS1993

On the accuracy of limiters and convergence to steady state solutions

This paper addresses the practical problem of obtaining convergence to steady state solutions when limiters are used in conjunction with upwind schemes on unstructured grids. The base scheme forms a gradient and limits it by imposing monotonicity conditions in the reconstruction stage. It is shown by analysis in one dimension that such an approach leads to various schemes meeting TVD requirements in one dimension. It is further shown that these formally second order accurate schemes are less than second order accurate in practice because of the action of the limiter function in smooth regions of the solution. Modifications are proposed to the limiter that restore the second order accuracy. In multiple dimensions these schemes produce steady state solutions that are monotone and devoid of oscillations. However, convergence stalls after a few orders of reduction in the residual. With the modified limiter, on the other hand, it is shown that converged steady state solutions can be obtained.

Venkatakrishnan, V.↗
DOE OSTI2022

Numerical Solution of the Steady-State Network Flow Equations for a Non-Ideal Gas

Herein we formulate a steady-state network flow problem for non-ideal gas that relates injection rates and nodal pressures in the network to flows in pipes. For this problem, we present and prove a theorem on uniqueness of generalized solution for a broad class of non-ideal pressure-density relations that satisfy a monotonicity property. Further, we develop a Newton-Raphson algorithm for numerical solution of the steady-state problem, which is made possible by a systematic non-dimensionalization of the equations. The developed algorithm has been extensively tested on benchmark instances and shown to converge robustly to a generalized solution. Previous results [1]-[4], indicate that the steady-state network flow equations for an ideal gas are difficult to solve by the Newton-Raphson method because of its extreme sensitivity to the initial guess. In contrast, we find that non-dimensionalization of the steady-state problem is key to robust convergence of the Newton-Raphson method. We identify criteria based on the uniqueness of solutions under which the existence of a non-physical generalized solution found by a non-linear solver implies non-existence of a physical solution, i.e., infeasibility of the problem. Finally, we compare pressure and flow solutions based on ideal and non-ideal equations of state to demonstrate the need to apply the latter in practice. The solver developed in this article is open-source and is made available for both the academic and research communities as well as the industry.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Accelerated kinetic Monte Carlo: A case study; vacancy and dumbbell interstitial diffusion traps in concentrated solid solution alloys

Vacancy and self-interstitial atomic diffusion coefficients in concentrated solid solution alloys can have a non-monotonic concentration dependence. Here, the kinetics of monovacancies and $\langle$100$\rangle$ dumbbell interstitials in Ni–Fe alloys are assessed using lattice kinetic Monte Carlo (kMC). The non-monotonicity is associated with superbasins, which impels using accelerated kMC methods. Detailed implementation prescriptions for first passage time analysis kMC (FPTA-kMC), mean rate method kMC (MRM-kMC), and accelerated superbasin kMC (AS-kMC) are given. The accelerated methods are benchmarked in the context of diffusion coefficient calculations. The benchmarks indicate that MRM-kMC underestimates diffusion coefficients, while AS-kMC overestimates them. In this application, MRM-kMC and AS-kMC are computationally more efficient than the more accurate FPTA-kMC. Our calculations indicate that composition dependence of migration energies is at the origin of the vacancy’s non-monotonic behavior. In contrast, the difference between formation energies of Ni–Ni, Ni–Fe, and Fe–Fe dumbbell interstitials is at the origin of their non-monotonic diffusion behavior. Additionally, the migration barrier crossover composition—based on the situation where Ni or Fe atom jumps have lower energy barrier than the other one—is introduced. KMC simulations indicate that the interplay between composition dependent crossover of migration energy and geometrical site percolation explains the non-monotonic concentration-dependence of atomic diffusion coefficients.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Nonlinear behavior of shells of revolution under cyclic loading

A large deflection elastic-plastic analysis is presented, applicable to orthotropic axisymmetric plates and shells of revolution subjected to monotonic and cyclic loading conditions. The analysis is based on the finite-element method. It employs a new higher order, fully compatible, doubly curved orthotropic shell-of-revolution element using cubic Hermitian expansions for both meridional and normal displacements. Both perfectly plastic and strain hardening behavior are considered. Strain hardening is incorporated through use of the Prager-Ziegler kinematic hardening theory, which predicts an ideal Bauschinger effect. Numerous sample problems involving monotonic and cyclic loading conditions are analyzed. The monotonic results are compared with other theoretical solutions.

Levine, H. S.↗