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Results for “explicit solution”

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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Direct solution of Minkowski-space Bethe-Salpeter equation in the massive Wick-Cutkosky model

Here in order to solve the Bethe-Salpeter equation (BSE) in the Minkowski space, we first introduce the Nakanishi integral representations of the Bethe-Salpeter amplitude and the Bethe-Salpeter wave function. We then derive the explicit integral equations for the corresponding spectral functions from the BSE for states of two scalar particles bound by a scalar-particle exchange interaction, where the propagators of constituents are allowed to be fully dressed. These integral equations are subsequently solved numerically in the variation of the Wick-Cutkosky model with massive exchange particles, where an algorithm of adaptive mash grid is proposed. The equations and algorithm we develop here serve as the foundation of Minkowski-space formulation of BSE for bound states of fermions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Edge dislocation mediated anomalous charge transfer in face centered cubic high entropy alloys

The charge transfer in alloys dictates their structural and functional properties. The presence of the line defect can influence the charge transfer characteristics in alloys. The edge dislocation-volume misfit interaction in high entropy alloys is a critical area of interest concerning the development of accurate solid solution strengthening models for these materials. The evolution of the volume misfit of atoms is either studied empirically using Vegard's law or mechanistically using \emph{ab initio} calculations, without considering the effect of edge dislocation on charge transfer explicitly. In this work, we show the influence of edge dislocation on the charge transfer in CoCrFeMnNi, CoCrNi and CoNi using large-scale \emph{ab initio} calculations. The anomalous charge transfer characteristics, in terms of deviations from electronegativity trends, are demonstrated, which are dictated by electronegativity equalisation rather than pair-atom interactions. The deviation of atomic volume in the compressive and tensile stress regions of the edge dislocation is rationalised in terms of anomalous magneto-volume fluctuations in such alloys.

Ghosh, Swarnava [ORNL] (ORCID:0000000338005264)↗
DOE OSTI2024

Building an ab initio solvated DNA model using Euclidean neural networks

Accurately modeling large biomolecules such as DNA from first principles is fundamentally challenging due to the steep computational scaling of ab initio quantum chemistry methods. This limitation becomes even more prominent when modeling biomolecules in solution due to the need to include large numbers of solvent molecules. We present a machine-learned electron density model based on a Euclidean neural network framework that includes a built-in understanding of equivariance to model explicitly solvated double-stranded DNA. By training the machine learning model using molecular fragments that sample the key DNA and solvent interactions, we show that the model predicts electron densities of arbitrary systems of solvated DNA accurately, resolves polarization effects that are neglected by classical force fields, and captures the physics of the DNA-solvent interaction at the ab initio level.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1978

Pilot-optimal augmentation synthesis

An augmentation synthesis method usable in the absence of quantitative handling qualities specifications, and yet explicitly including design objectives based on pilot-rating concepts, is presented. The algorithm involves the unique approach of simultaneously solving for the stability augmentation system (SAS) gains, pilot equalization and pilot rating prediction via optimal control techniques. Simultaneous solution is required in this case since the pilot model (gains, etc.) depends upon the augmented plant dynamics, and the augmentation is obviously not a priori known. Another special feature is the use of the pilot's objective function (from which the pilot model evolves) to design the SAS.

Schmidt, D. K.↗
NASA NTRS1990

Integrated identification and robust control tuning for large space structures

System identification is studied for the explicit purpose of supporting modern H-infinity robust control design objectives. In the analysis, the true plant is not assumed to be in the identification model set. An integrated identification/robust control problem is posed in which the optimal solution guarantees the best robust performance relative to the system information contained in a given experimental data set. A numerical example demonstrating an approximate solution to the problem indicates the usefulness of the approach.

Yam, Y.↗
NASA NTRS1990

Diabatic forcing and initialization with assimilation of cloud and rain water in a forecast model: Methodology

The focus of this part of the investigation is to find one or more general modeling techniques that will help reduce the time taken by numerical forecast models to initiate or spin-up precipitation processes and enhance storm intensity. If the conventional data base could explain the atmospheric mesoscale flow in detail, then much of our problem would be eliminated. But the data base is primarily synoptic scale, requiring that a solution must be sought either in nonconventional data, in methods to initialize mesoscale circulations, or in ways of retaining between forecasts the model generated mesoscale dynamics and precipitation fields. All three methods are investigated. The initialization and assimilation of explicit cloud and rainwater quantities computed from conservation equations in a mesoscale regional model are examined. The physical processes include condensation, evaporation, autoconversion, accretion, and the removal of rainwater by fallout. The question of how to initialize the explicit liquid water calculations in numerical models and how to retain information about precipitation processes during the 4-D assimilation cycle are important issues that are addressed. The explicit cloud calculations were purposely kept simple so that different initialization techniques can be easily and economically tested. Precipitation spin-up processes associated with three different types of weather phenomena are examined. Our findings show that diabatic initialization, or diabatic initialization in combination with a new diabatic forcing procedure, work effectively to enhance the spin-up of precipitation in a mesoscale numerical weather prediction forecast. Also, the retention of cloud and rain water during the analysis phase of the 4-D data assimilation procedure is shown to be valuable. Without detailed observations, the vertical placement of the diabatic heating remains a critical problem.

Raymond, William H.↗
NASA NTRS2005

The Use of Mascons to Resolve Time-Variable Gravity from GRACE

We have analyzed GRACE Level 1B data to resolve time-variable gravity using a local mascon approach. The spherical harmonic solutions released to date resolve the signal from surface hydrology over land areas at spatial scales of 750 to 1000 km over one month intervals [Wahr et al., 2004; Tapley et al., 2004]. In our local approach, we solve explicitly for the mass of water in surface blocks using only the KBRR data collected as GRACE overflies the region of interest. The local representation of gravity minimizes leakage of errors from other areas due to aliasing or mismodelling. In this paper, we report on the analysis of GRACE data from January 2003 through August 2004 over three regions: the Amazon, the Indian subcontinent, and the continental United States. We solve for mass change at 10-day intervals using 4 deg x 4 deg blocks. We give an overview of our latest results, and we present the results of error analyses, and comparisons to both hydrology models and in-situ data.

Lemoine, Frank G.↗
NASA NTRS2005

Computation of the Streamfunction and Velocity Potential for Limited and Irregular Domains

An algorithm is proposed for the computation of streamfunction and velocity potential from given horizontal velocity vectors based on solving a minimization problem. To guarantee the uniqueness of the solution and computational reliability of the algorithm, a Tikhonov regularization is applied. The solution implies that the obtained streamfunction and velocity potential have minimal magnitude, while the given velocity vectors can be accurately reconstructed from the computed streamfunction and velocity potential. Because the formulation of the minimization problem allows for circumventing the explicit specification of separate boundary conditions on the streamfunction and velocity potential, the algorithm is easily applicable to irregular domains. By using an advanced minimization algorithm with the use of adjoint techniques, the method is computationally efficient and suitable for problems with large dimensions. An example is presented for coastal oceans to illustrate the practical application of the algorithm.

velocity↗
DOE OSTI2019

Bound-state solutions of the Dirac oscillator in an Aharonov-Bohm-Coulomb system

In this work, we study the (2+1)-dimensional Dirac oscillator in the presence of a homogeneous magnetic field in an Aharonov-Bohm-Coulomb system. To solve our system, we apply the left-handed and right-handed projection operators in the Dirac oscillator to obtain a biconfluent Heun equation. Next, we explicitly determine the energy spectrum for the bound states of the system and their exact dependence on the cyclotron frequency ω{sub c} and on the parameters Z and Φ{sub AB} that characterize the Aharonov-Bohm-Coulomb system. As a result, we observe that by adjusting the frequency of the Dirac oscillator to resonate with the cyclotron half-frequency the energy spectrum reduces to the rest energy of the particle. Also, we determine the exact eigenfunctions, angular frequencies, and energy levels of the Dirac oscillator for the ground state (n=1) and the first excited state (n=2). In this case, the energy levels do not depend on the homogeneous magnetic field, and the angular frequencies are real and positive quantities, increase quadratically with the energy and linearly with ω{sub c}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1987

Numerical solutions of chemically reacting and radiating flows

The two-dimensional spatially elliptic Navier-Stokes equations are used to investigate the chemically reacting and radiating supersonic flow of the hydrogen-air system between two parallel plates and in a channel with a ten-degree compression-expansion ramp at the lower boundary. The explicit unsplit finite-difference technique of MacCormack is used to advance the governing equations in time until convergence is achieved. The chemistry source term in the species equation is treated implicitly to alleviate the stiffness associated with fast reactions. The tangent slab approximation is employed in the radiative flux formulation. Both pseudo-gray and nongray models are used to represent the absorption-emission characteristics of the participating species. Results obtained for specific conditions indicate that the radiative interaction can have a significant influence on the flow field.

Mani, M.↗
DOE OSTI2026

A framework and tool for designing cost-effective, resilient, and circular net-zero supply chains under uncertainty with an application to multilayer plastic films

While 55% of Fortune 500 companies have committed to achieving net-zero emissions and/or zero-waste operations by 2035, only 2% are currently on track, revealing a critical gap between ambition and action. Designing supply chains that reduce both emissions and waste is a complex non-intuitive, multi-objective challenge, compounded by the high costs of new technologies and the need for resilient, profitable solutions. This paper aims to address this challenge by presenting a generic framework and multi-objective optimization formulation for designing cost-effective, circular, and resilient supply chains under uncertainty, implemented through a user-friendly decision-support tool with intuitive data visualization capabilities, enabling communication of results to both technical and non-technical stakeholders. We demonstrate the application of this framework in the context of multilayer plastic films (barrier films), which are widely used in food packaging and composite materials. The model quantifies trade-offs across three objectives: minimizing global warming potential, maximizing circularity, and minimizing cost. A key contribution of this work is the explicit modeling of technological resilience, the ability of supply chains to maintain function under disruption. In the cost-minimization case, the resilience constraint makes the design approximately three times more expensive in the short-term metric, but shifts the system from relying on a single recovery pathway to a portfolio of four recovery pathways, improving the robustness of the optimization solution under uncertainty. Lastly, we introduce TranZero, a decision-support tool that integrates material flow analysis, hotspot identification, and optimization-based scenario planning to support net-zero and circularity decisions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Physics constrained learning for data-driven inverse modeling from sparse observations

Deep neural networks (DNN) have been used to model nonlinear relations between physical quantities. Those DNNs are embedded in physical systems described by partial differential equations (PDE) and trained by minimizing a loss function that measures the discrepancy between predictions and observations in some chosen norm. This loss function often includes the PDE constraints as a penalty term when only sparse observations are available. As a result, the PDE is only satisfied approximately by the solution. However, the penalty term typically slows down the convergence of the optimizer for stiff problems. We present a new approach that trains the embedded DNNs while numerically satisfying the PDE constraints. We develop an algorithm that enables differentiating both explicit and implicit numerical solvers in reverse-mode automatic differentiation. This allows the gradients of the DNNs and the PDE solvers to be computed in a unified framework. We demonstrate that our approach enjoys faster convergence and better stability in relatively stiff problems compared to the penalty method. Furthermore, our approach allows for the potential to solve and accelerate a wide range of data-driven inverse modeling, where the physical constraints are described by PDEs and need to be satisfied accurately.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Fokker-Planck Equation Governing the Distribution of Walkers in Auxiliary-Field Quantum Monte Carlo

Auxiliary-field quantum Monte Carlo (AFQMC) is typically formulated as an open-ended random walk in an overcomplete space of Slater determinants, implemented through a Langevin equation. However, the explicit form of the underlying Fokker-Planck equation governing the walker population distribution has remained unknown. Here, in this Letter, we derive the Fokker-Planck equation for AFQMC and propose a novel numerical scheme to solve it. The solution of the Fokker-Planck equation reveals the wave function actually sampled by the AFQMC algorithm. Interestingly, we find that even when the exact ground state is used as a guiding wave function in constrained path AFQMC, contrary to the common assumption, the wave function sampled by AFQMC is not exact. Beyond clarifying several fundamental aspects of AFQMC, the availability of a Fokker-Planck equation formulation opens new avenues for systematically improving its accuracy, which we outline in this Letter.

Monte Carlo methods↗
NASA NTRS1975

Calculation of shock-separated turbulent boundary layers

Numerical solutions of the complete, time-averaged conservation equations using several eddy-viscosity models for the Reynolds shear stress to close the equations are compared with experimental measurements in a compressible, turbulent separated flow. An efficient time-splitting, explicit difference scheme was used to solve the two-dimensional conservation equations. The experiment used for comparison was a turbulent boundary layer that was separated by an incident shock wave in a Mach 2.93 flow with a unit Reynolds number of 5.7 x 10 to the seventh power m. Comparisons of predicted and experimental values of surface pressure, shear stress along the wall, and velocity profiles are shown. One of the tested eddy-viscosity models which allows the shear stress to be out of equilibrium with the mean flow produces substantially better agreement with the experimental measurements than the simpler models. A tool is thereby provided for inferring additional information about the flow, such as static pressures in the stream, which might not be directly obtainable from experiments.

Baldwin, B. S.↗
NASA NTRS1976

Oscillations and stability of numerical solutions of the heat conduction equation

The mathematical model and results of numerical solutions are given for the one dimensional problem when the linear equations are written in a rectangular coordinate system. All the computations are easily realizable for two and three dimensional problems when the equations are written in any coordinate system. Explicit and implicit schemes are shown in tabular form for stability and oscillations criteria; the initial temperature distribution is considered uniform.

Kozdoba, L. A.↗
NASA NTRS1977

An implicit factored scheme for the compressible Navier-Stokes equations

An implicit finite difference scheme is developed for the numerical solution of the compressible Navier-Stokes equations in conservation-law form. The algorithm is second-order-time accurate, noniterative, and spatially factored. In order to obtain an efficient factored algorithm, the spatial cross-derivatives are evaluated explicitly. However, the algorithm is unconditionally stable and, although a three-time-level scheme, requires only two-time-levels of data storage. The algorithm is constructed in a 'delta' form (i.e., increments of the conserved variables and fluxes) that provides a direct derivation of the scheme and leads to an efficient computational algorithm. In addition, the delta form has the advantageous property of a steady-state (if one exists) independent of the size of the time step. Numerical results are presented for a two-dimensional shock boundary-layer interaction problem.

Beam, R. M.↗
NASA NTRS1988

Navier-Stokes calculations of scramjet-afterbody flowfields

Scramjet simulant-gas exhaust flows are computed using two-dimensional Navier-Stokes (NS) equations. The NS equations are solved using an implicit, upwind, finite-volume scheme, and the Reynolds stresses are modeled algebraically. The solutions are compared with experimental data where the freestream and the nozzle exhaust fluids are air. The NS equations for the flow, where the scramjet exhaust simulant gas is a mixture of Freon-12 and argon, are solved by an explicit, finite difference scheme. The results are compared with experimental data, and certain discrepancies are explained.

Baysal, O.↗
NASA NTRS2016

Correcting GOES-R Magnetometer Data for Stray Fields

Time-varying spacecraft magnetic fields or stray fields are a problem for magnetometer systems. While constant fields can be removed with zero offset calibration, stray fields are difficult to distinguish from ambient field variations. Putting two magnetometers on a long boom and solving for both the ambient and stray fields can be a good idea, but this gradiometer solution is even more susceptible to noise than a single magnetometer. Unless the stray fields are larger than the magnetometer noise, simply averaging the two measurements is a more accurate approach. If averaging is used, it may be worthwhile to explicitly estimate and remove stray fields. Models and estimation algorithms are provided for solar array, arcjet and reaction wheel fields.

Magnetometers↗