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Results for “Generalized relaxation equation”

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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Single and Double ITCZ in Aqua-Planet Models with Globally and Temporally Uniform Sea Surface Temperature and Solar Insolation: An Interpretation

Previous studies (Chao 2000, Chao and Chen 2001, Kirtman and Schneider 2000, Sumi 1992) have shown that, by means of one of several model design changes, the structure of the ITCZ in an aqua-planet model with globally uniform SST and solar angle (U-SST-SA) can change between a single ITCZ at the equator and a double ITCZ straddling the equator. These model design changes include switching to a different cumulus parameterization scheme (e.g., from relaxed Arakawa Schubert scheme (RAS) to moist convective adjustment scheme (MCA)), changes within the cumulus parameterization scheme, and changes in other aspects of the model, such as horizontal resolution. Sometimes only one component of the double ITCZ shows up; but still this is an ITCZ away from the equator, quite distinct from a single ITCZ over the equator. Since these model results were obtained by different investigators using different models which have yielded reasonable general circulation, they are considered as reliable. Chao and Chen (2001; hereafter CC01) have made an initial attempt to interpret these findings based on the concept of rotational ITCZ attractors that they introduced. The purpose of this paper is to offer a more complete interpretation.

Chao, Winston C.↗
DOE OSTI2021

Nonequilibrium information entropy approach to ternary fission of actinides

Ternary fission of actinides probes the state of the nucleus at scission. Light clusters are produced in space and time very close to the scission point. Within the nonequilibrium statistical operator method, a generalized Gibbs distribution is constructed from the information given by the observed yields of isotopes. Using this relevant statistical operator, yields are calculated taking excited states and continuum correlations into account, in accordance with the virial expansion of the equation of state. Furthermore, clusters with mass number A≤10 are well described using the nonequilibrium generalizations of temperature and chemical potentials. Improving the virial expansion, in-medium effects may become of importance in determining the contribution of weakly bound states and continuum correlations to the intrinsic partition function. Yields of larger clusters, which fail to reach this quasiequilibrium form of the relevant distribution, are described by nucleation kinetics, and a saddle-to-scission relaxation time of about 7000 fm/c is inferred. Light-charged particle emission, described by reaction kinetics and virial expansions, may therefore be regarded as a very important tool to probe the nonequilibrium time evolution of actinide nuclei during fission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman–Ohno Function

A novel formulation is presented for the treatment of electrostatics in the periodic GFN1-xTB tight-binding model. Periodic GFN1-xTB is hindered by the functional form of the second-order electrostatics, which only recovers Coulombic behavior at large interatomic distances and lacks a closed-form solution for its Fourier transform. We address this by introducing a binomial expansion of the Klopman–Ohno function to partition short- and long-range interactions, enabling the use of a generalized Ewald summation for the solution of the electrostatic energy. This approach is general and is applicable to any damped potential of the form |R n + c| –m . Benchmarks on the X23 molecular crystal dataset and a range of prototypical bulk semiconductors demonstrate that this systematic treatment of the electrostatics eliminates unphysical behavior in the equation of state curves. In the bulk systems studied, we observe a mean absolute error in total energy of 35 meV/atom, comparable to the machine-learned universal force field, M3GNet, and sufficiently precise for structure relaxation. These results highlight the promising potential of GFN1-xTB as a universal tight-binding parametrization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Factorizable Schemes for the Equations of Fluid Flow

We present an upwind high-resolution factorizable (UHF) discrete scheme for the compressible Euler equations that allows to distinguish between full-potential and advection factors at the discrete level. The scheme approximates equations in their general conservative form and is related to the family of genuinely multidimensional upwind schemes developed previously and demonstrated to have good shock-capturing capabilities. A unique property of this scheme is that in addition to the aforementioned features it is also factorizable, i.e., it allows to distinguish between full-potential and advection factors at the discrete level. The latter property facilitates the construction of optimally efficient multigrid solvers. This is done through a relaxation procedure that utilizes the factorizability property.

Sidilkover, David↗
DOE OSTI2022

Towards sharp error analysis of extended Lagrangian molecular dynamics

The extended Lagrangian molecular dynamics (XLMD) method provides a useful framework for reducing the computational cost of a class of molecular dynamics simulations with constrained latent variables. The XLMD method relaxes the constraints by introducing a fictitious mass ε for the latent variables and solving a set of singularly perturbed ordinary differential equations. While favorable numerical performance of XLMD has been demonstrated in several different contexts in the past decade, mathematical analysis of the method remains scarce. Here, we propose the first error analysis of the XLMD method in the context of a classical polarizable force field model. While the dynamics with respect to the atomic degrees of freedom are general and nonlinear, the key mathematical simplification of the polarizable force field model is that the constraints on the latent variables are given by a linear system of equations. We prove that when the initial value of the latent variables is compatible in a sense that we define, XLMD converges as the fictitious mass ε is made small with $\mathscr{O}$(ε) error for the atomic degrees of freedom and with $\mathscr{O}$($\sqrt{ε}$) error for the latent variables, when the dimension of the latent variable d' is 1. Furthermore, when the initial value of the latent variables is improved to be optimally compatible in a certain sense, we prove that the convergence rate can be improved to $\mathscr{O}$(ε) for the latent variables as well. Numerical results verify that both estimates are sharp not only for d'=1, but also for arbitrary d'. In the setting of general d', we do obtain convergence, but with the non-sharp rate of $\mathscr{O}$($\sqrt{ε}$) for both the atomic and latent variables.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1993

Optimal convolution SOR acceleration of waveform relaxation with application to semiconductor device simulation

In this paper we describe a novel generalized SOR (successive overrelaxation) algorithm for accelerating the convergence of the dynamic iteration method known as waveform relaxation. A new convolution SOR algorithm is presented, along with a theorem for determining the optimal convolution SOR parameter. Both analytic and experimental results are given to demonstrate that the convergence of the convolution SOR algorithm is substantially faster than that of the more obvious frequency-independent waveform SOR algorithm. Finally, to demonstrate the general applicability of this new method, it is used to solve the differential-algebraic system generated by spatial discretization of the time-dependent semiconductor device equations.

Reichelt, Mark↗
DOE OSTI2026

Nonlinear optimal recovery in Hilbert spaces

Here, this paper investigates solution strategies for nonlinear problems in Hilbert spaces, such as nonlinear partial differential equations (PDEs) in Sobolev spaces, when only finite measurements are available. We formulate this as a nonlinear optimal recovery problem, establishing its well-posedness and proving its convergence to the true solution as the number of measurements increases. However, the resulting formulation might not have a finite-dimensional solution in general. We thus present a sufficient condition for the finite dimensionality of the solution, applicable to problems with well-defined point evaluation measurements. To address the broader setting, we introduce a relaxed nonlinear optimal recovery and provide a detailed convergence analysis. An illustrative example is given to demonstrate that our formulations and theoretical findings offer a comprehensive framework for solving nonlinear problems in infinite-dimensional spaces with limited data.

convergence↗
NASA NTRS1983

A method for solving the transonic full-potential equation for general configurations

A method is developed for solving the full-potential equation for two-dimensional and axisymmetric flow which retains the grid and boundary condition simplicity of the transonic small-disturbance codes. The method is based on a finite-volume formulation of the mass conservation equation in a Cartesian coordinate system, and is an extension of the method of Purvis and Burkhalter (1979). This finite-volume approach, combined with the simple boundary treatment, is shown to result in a highly robust method applicable to a wide range of geometries and flow conditions. The accuracy of the method is demonstrated for general geometries in two-dimensional and axisymmetric flows. The use of this method results in significant gains in convergence rate over the vertical-line over-relaxation scheme by incorporating an AF2-type algorithm (Ballhaus et al., 1978). It is suggested that the simplicity of this method shold allow a relatively easy extension to complex geometries in three-dimensional flows, and complex two-dimensional configurations such as multielement airfoils should be amenable to this method.

Wedan, B.↗
NASA NTRS1991

Steady and unsteady solutions of the incompressible Navier-Stokes equations

An algorithm for the solution of the incompressible Navier-Stokes equations in three-dimensional generalized curvilinear coordinates is presented. The algorithm can be used to compute both steady-state and time-dependent flow problems. The algorithm is based on the method of artificial compressibility and uses a third-order flux-difference splitting technique for the convective terms and the second-order central difference for the viscous terms. The accuracy is obtained in the numerical solutions by subiterating the equations in pseudotime for each physical time step. The equations are solved with a line-relaxation scheme that allows the use of very large pseudotime steps leading to fast convergence for steady-state problems as well as for the subiterations of time-dependent problems. The steady-state solution of flow through a square duct with a 90-deg bend is computed, and the results are compared with experimental data. Good agreement is observed. Computations of unsteady flow over a circular cylinder are presented and compared to other experimental and computational results. Finally, the flow through an artificial heart configuration with moving boundaries is calculated and presented.

Rogers, Stuart E.↗
DOE OSTI2022

Perturbative approaches in relativistic kinetic theory and the emergence of first-order hydrodynamics

Hydrodynamics can be formulated in terms of a perturbative series in derivatives of the temperature, chemical potential, and flow velocity around an equilibrium state. Different formulations for this series have been proposed over the years, which consequently led to the development of various hydrodynamic theories. In this work, we discuss the relativistic generalizations of the perturbative expansions put forward by Chapman and Enskog, and Hilbert, using general matching conditions in kinetic theory. This allows us to describe, in a comprehensive way, how different out-of-equilibrium definitions for the hydrodynamic fields affect the development of the hydrodynamic perturbative series. We provide a perturbative method for systematically deriving the hydrodynamic formulation recently proposed by Bemfica, Disconzi, Noronha, and Kovtun (BDNK) from relativistic kinetic theory. The various transport coefficients that appear in BDNK (at first-order) are explicitly computed using a new formulation of the relaxation time approximation for the Boltzmann equation. Assuming Bjorken flow, we also determine the hydrodynamic attractors of BDNK theory and compare the overall hydrodynamic evolution obtained using this formulation with that generated by the Israel-Stewart equations of motion and also kinetic theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

A near-wall four-equation turbulence model for compressible boundary layers

A near-wall four-equation turbulence model is developed for the calculation of high-speed compressible turbulent boundary layers. The four equations used are the k-epsilon equations and the theta(exp 2)-epsilon(sub theta) equations. These equations are used to define the turbulent diffusivities for momentum and heat fluxes, thus allowing the assumption of dynamic similarity between momentum and heat transport to be relaxed. The Favre-averaged equations of motion are solved in conjunction with the four transport equations. Calculations are compared with measurements and with another model's predictions where the assumption of the constant turbulent Prandtl number is invoked. Compressible flat plate turbulent boundary layers with both adiabatic and constant temperature wall boundary conditions are considered. Results for the range of low Mach numbers and temperature ratios investigated are essentially the same as those obtained using an identical near-wall k-epsilon model. In general, the numerical predictions are in very good agreement with measurements and there are significant improvements in the predictions of mean flow properties at high Mach numbers.

Sommer, T. P.↗
NASA NTRS1993

Near-wall variable-Prandtl-number turbulence model for compressible flows

A near-wall four-equation turbulence model is developed for the calculation of high-speed compressible turbulent boundary layers. The four equations used are the k-epsilon equations and the theta(exp 2)-epsilon (sub theta) equations. These equations are used to define the turbulent diffusivities for momentum and heat fluxes, thus allowing the assumption of dynamic similarity between momentum and heat transport to be relaxed. The Favre-averaged equations of motion are solved in conjunction with the four transport equations. Calculations are compared with measurements and with another model's predictions where the assumption of the constant turbulent Prandtl number is invoked. Compressible flat plate turbulent boundary layers with both adiabatic and constant temperature wall boundary conditions are considered. Results for the range of low Mach numbers and temperature ratios investigated are essentially the same as those obtained using an identical near-wall k-epsilon model. In general, there are significant improvements in the predictions of mean flow properties at high Mach numbers.

Sommer, T. P.↗
NASA NTRS1949

Two-dimensional compressible flow in turbomachines with conic flow surfaces

A general method of analysis is developed for two-dimensional, steady, compressible flow in stators or rotors of radial and mixed flow turbomachines with conic flow surfaces (surfaces of right circular cones generated by center line of flow passage in the axial-radial plane). The variables taken into account are: (1) tip speed of the rotor, (2) flow rate, (3) blade shape, (4) variation in passage height with radius, (5) number of blades, and (6) cone angle of the flow surface. Relaxation methods are used to solve the nonlinear differential equation for the stream function. Two numerical examples are presented; one for compressible and the other for incompressible flow in a centrifugal compressor with thin, straight blades. The results of these examples are given by plots of the streamlines, constant velocity-ratio lines, and constant pressure-ratio line.

Stanitz, John D↗
NASA NTRS1973

On the numerical simulation of three-dimensional transonic flow with application to the C-141 wing

Results computed by a finite-difference, relaxation algorithm are presented for the supercritical flow (M = 0.825) about the C-141 airplane wing, which has sweep, taper, and twist. Comparisons with both wind-tunnel and flight data indicate that computed solutions of the classical transonic small disturbance equation can accurately simulate high Reynolds number flows when the shock sweep angle is small. It is also shown that this equation poorly approximates the complete potential equation when embedded shock waves are swept at angles greater than about 15 deg. Hence, a more consistent small disturbance equation is derived for use in more general cases.

Lomax, H.↗
DOE OSTI2021

Dynamics of Spin Polarization in Tilted Polariton Rings

We have observed the effect of pseudomagnetic field originating from the polaritonic analog of spin-orbit coupling [transverse electric and transverse magnetic (TE-TM) splitting] on a polariton condensate in a ring-shaped microcavity. The effect gives rise to a stable four-leaf pattern around the ring as seen from the linear polarization measurements of the condensate photoluminescence. This pattern is found to originate from the interplay of the cavity potential, energy relaxation, and TE-TM splitting in the ring. Our observations are compared to the dissipative one-dimensional spinor Gross-Pitaevskii equation with the TE-TM splitting energy, which shows good qualitative agreement.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
NASA NTRS1990

Properties of large scale plasma flow during the early stage of the plasmaspheric refilling

The objective is to better characterize the macroscopic properties of the interhemisphere plasma flow by solving a more complete set of hydrodynamic equations than that solved previously. Specifically, the ion continuity, momentum and energy equations were solved for the plasma flow along the closed magnetic field lines. During the initial stage of the supersonic outflow in the equatorial region, the ions cool substantially. Using the hydrodynamic model for the large-scale plasma flow, the dynamics of shocks was examined which form in the geomagnetic flux tubes during the early stages of refilling. These shocks are more like those forming in neutral gases than the electrostatic shocks driven by microinstabilities involving ion-ion interaction. Therefore, the shocks seen in the hydrodynamic model are termed as hydrodynamic shocks. Such shocks are generally unsteady and therefore the usual shock jump conditions given by Rankine-Hugoniot relations are not strictly applicable to them. The density, flow velocity and temperature structures associated with the shocks are examined for both asymmetrical and symmetrical flows. In the asymmetrical flow the outflow from one of two conjugate ionospheres is dominant. On the other hand, in the symmetrical case outflows from the two ionospheric sources are identical. Both cases are treated by a two-stream model. In the late type of flow, the early-time refilling shows a relaxation type of oscillation, which is driven by the large-scale interactions between the two identical streams. After this early stage, the resulting temperature structure shows some interesting features. In the equatorial region the streams are isothermal, but in the off-equatorial regions the streams have quite different temperatures, and also densities and flow velocities. The dense and slow stream is found to be warmer than the low-density fast stream. In the late stage of refilling, the temperature is found to steadily increase from the conjugate ionospheres towards the equator; the equatorial temperature is found to be as high as about 8000 K compared to the ionospheric temperature of 3600 K.

Singh, Nagendra↗
DOE OSTI2025

Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments

In this work, we introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme with the bexcitonic generalization of the numerically exact hierarchical equations of motion (HEOM). The method yields a series of quantum master equations for all core tensors in the TTN that efficiently and accurately capture the open quantum dynamics for non-Markovian environments to all orders in the system–bath interaction. These master equations are constructed based on the time-dependent Dirac–Frenkel variational principle, which isolates the optimal dynamics for the core tensors given the TTN ansatz. The dynamics converges to the HEOM when increasing the rank of the core tensors, a limit in which the TTN ansatz becomes exact. We introduce TENSO, tensor equations for non-Markovian structured open systems, as a general-purpose Python code to propagate the TTN-HEOM dynamics. We implement three general propagators for the coupled master equations: two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive-rank method with a variable memory footprint controlled by the target level of computational error. We exemplify the utility of these methods by simulating a two-level system coupled to a structured bath containing one Drude–Lorentz component and eight Brownian oscillators, which is beyond what can presently be computed using the standard HEOM. Our results show that the TTN-HEOM is capable of simulating both dephasing and relaxation dynamics of driven quantum systems interacting with structured baths, even those of chemical complexity, with an affordable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Relaxations of the steady optimal gas flow problem for a non-Ideal gas

Natural gas ranks second in U.S. primary energy consumption. Because most production sites are remote, gas must be transported through pipeline networks equipped with compressors, valves, and other components. For both economic efficiency and system reliability, it is desirable to operate these networks optimally. The governing physics across pipeline components entails nonlinear, non-convex equality and inequality constraints, and the most general steady-flow operations problem is a Mixed-Integer Nonlinear Program (MINLP).This work focuses on one such steady-flow problem-the Optimal Gas Flow (OGF) for a natural gas pipeline network-which minimizes production cost subject to the steady-flow physics. For day-to-day operations, the ability to quickly compute a globally optimal solution and a strong lower bound for varying demand profiles is crucial. A promising strategy is to build tight relaxations of the OGF’s nonlinear constraints. However, many nonlinearities arising from non-ideal equations of state either lack relaxations or have relaxations that do not scale to realistic network sizes. We address this gap by combining recent advances in polyhedral relaxations for univariate functions to construct tight, computationally efficient relaxations of the OGF with a non-ideal equation of state. These relaxations solve within seconds on a standard laptop. In conclusion, we demonstrate their quality through extensive numerical experiments on very large-scale test networks from the literature and find that the proposed approach proves optimality in 92% of tested instances.

03 NATURAL GAS↗