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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 883 records · Page 49

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NASA NTRS1986

Rapid computation of chemical equilibrium composition - An application to hydrocarbon combustion

A scheme for rapidly computing the chemical equilibrium composition of hydrocarbon combustion products is derived. A set of ten governing equations is reduced to a single equation that is solved by the Newton iteration method. Computation speeds are approximately 80 times faster than the often used free-energy minimization method. The general approach also has application to many other chemical systems.

Erickson, W. D.↗

NASA NTRS1990

Cumulative reports and publications through December 31, 1989

A complete list of reports from the Institute for Computer Applications in Science and Engineering (ICASE) is presented. The major categories of the current ICASE research program are: numerical methods, with particular emphasis on the development and analysis of basic numerical algorithms; control and parameter identification problems, with emphasis on effectual numerical methods; computational problems in engineering and the physical sciences, particularly fluid dynamics, acoustics, structural analysis, and chemistry; computer systems and software, especially vector and parallel computers, microcomputers, and data management. Since ICASE reports are intended to be preprints of articles that will appear in journals or conference proceedings, the published reference is included when it is available.

Source record↗

NASA NTRS1990

Numerical simulation of spatially-evolving instability

A computational study of the spatial stability of plane Poiseuille flow is presented. The numerical scheme employs a time-splitting method to integrate the full Navier-Stokes equations using spectral collocation/finite-difference discretization on a non-staggered mesh. The eigenvalue decomposition procedure is applied for the solution of the Poisson equations using the capacitance matrix technique. The buffer domain method is incorporated for the outflow boundary conditions. The input perturbation velocities are obtained by solving the Orr-Sommerfeld equation for the nonlinear eigenvalue problem employing the companion matrix method. Computational results are compared with the linear theory for two-dimensional disturbances.

Danabasoglu, G.↗

NASA NTRS1993

A numerical implementation of MHD in divergence form

Shock computations are presently undertaken by a numerical implementation of fully relativistic MHD in divergence form, as illustrated by pseudospectral-method computations for the coplanar Riemann MHD problem. Compound waves are noted to persist in relativistic MHD. Attention is given to two limiting cases: (1) where the velocities become nonrelativistic, and (2) where the longitudinal magnetic field becomes zero. Comparisons are made with results for both the singular case of zero longitudinal magnetic field, and nonrelativistic MHD.

Van Putten, Maurice H. P. M.↗

DOE OSTI2024

Leveraging a Neural Network-Enhanced Reproducing Kernel Particle Method for Multiphysics Degradation Modeling of Energy Storage Materials

Energy storage materials exhibit strong electro-chemo-mechanical coupling and highly anisotropic material properties, contributing to the formation and propagation of micro-cracking during charge/discharge cycling and resulting in reduced performance and service life. A coupled electro-chemo-mechanical reproducing kernel particle method (RKPM) formulation has been developed to analyze this system. With microstructural images supplied by the National Renewable Energy Laboratory (NREL), pixel-based model construction by RKPM is used to represent the complex material microstructures that dictate the coupled physics of these systems. Traditional electro-chemo-mechanical models rely on mesh-based finite element methods, which can lead to difficulties in meshing such complex geometries and capturing crack propagation due to mesh dependency. Here, a neural network-enhanced reproducing kernel particle method (NN-RKPM) [1, 2] is introduced to effectively model damage and crack propagation in the material microstructures; the location, orientation, and solution transition near a localization are automatically captured by superimposed block-level NN optimizations. This NN enrichment approach allows for effective modeling of localizations via a fixed background discretization, relieving tedious efforts for adaptive refinement in traditional mesh-based methods. Applications to the heterogeneous microstructures of Li-ion battery cathodes will be presented to demonstrate the effectiveness of the proposed methods. NN-RKPM is additionally used to inform how crack opening and closure in turn affect the coupled chemical equations and material microstructure. Reference: [1] Baek, J., Chen, J. S., Susuki, K., "Neural Network enhanced Reproducing Kernel Particle Method for Modeling Localizations," International Journal for Numerical Methods in Engineering, Vol. 123, pp 4422-4454, https://doi.org/10.1002/nme.7040, 2022. [2] Baek, J., Chen, J. S., "A Neural Network-Based Enrichment of Reproducing Kernel Approximation for Modeling Brittle Fracture", Computer Methods in Applied Mechanics and Engineering Vol. 410, 116590, 2024.

degradation↗

NASA NTRS1982

Approximate boundary condition procedure for the two-dimensional numerical solution of vortex wakes

Research on efficient computational methods for general vorticity fields has been conducted in connection with a need for basic research on vortex-dominated flows. The present investigation is concerned with the evolution of vortex wakes behind aircraft wings. An efficient procedure is presented for the calculation of the boundary values used in the numerical solution of the unsteady, incompressible, two-dimensional Navier-Stokes equations for an unbounded flow field. The extent of the computational grid can be reduced compared to methods utilizing standard boundary conditions, without loss of accuracy. The efficiencies realized make it feasible to calculate the vortex wake development for realistic wing configurations, including the merging of multiple vortices, for Reynolds numbers of about 10,000 based on wing chord.

Weston, R. P.↗

DOE OSTI2026

A critical review on additive manufacturing of refractory alloys from a data analytics perspective- beyond nickel-based superalloys

Refractory alloys (RAs) are promising materials due to their exceptional physicochemical properties, but most research remains at the laboratory scale. For broader adoption, advancements in manufacturing are essential. Because their high stability makes conventional methods like machining and casting difficult, additive manufacturing (AM) is emerging as an effective approach for fabricating refractory alloy components. However, AM's repeated non-equilibrium thermal cycles introduce undesired features (e.g. defects, anisotropic microstructures, and residual stresses), which are magnified due to RAs’ unique properties. This paper comprehensively reviews the state-of-the-art methods of AM for refractory alloys. It explores data analytics techniques to establish design rules based on multi-fidelity experimental and computational methods. Furthermore, it investigates integrated, collaborative efforts to harmonise standalone databases, information, knowledge, and predictive models at multi-physics, multi-stage, and multi-scale. Unlike the existing literature that focuses primarily on material systems or process fundamentals, this work provides an integrated perspective on AM of refractory alloys from a data analytics standpoint, highlighting the roles of integrated computational materials engineering (ICME), verification, validation, and uncertainty quantification (VV&UQ), and digital twin-driven qualification in overcoming data scarcity and accelerating rapid qualification.

Additive manufacturing↗

NASA NTRS1983

A multi-grid method for the computation of viscid/inviscid interactions on airfoils

An improved version of the 'GRUMFOIL' code has been developed for the computation of airfoil flows. The method employs a conservative difference scheme for the potential equation, integral methods for the boundary layer, and viscous coupling conditions that fully account for the wake and strong interaction effects at trailing edges. The improved version uses Jameson's 'MAD' scheme to accelerate convergence of the inviscid solution, an improved 2nd order artificial viscosity and far field 'TARE' correction to reduce spatial truncation errors and Carter's semi-inverse method for the viscous solution. Results are presented which demonstrate a factor of ten reduction in computing cost.

Melnik, R. E.↗

DOE OSTI2022

Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer

Herein we propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermitian operator. Given parametrized ansatz circuits representing eigenstates, qOMM implements quantum circuits to represent the objective function in the orbital minimization method and adopts a classical optimizer to minimize the objective function with respect to the parameters in ansatz circuits. The objective function has an orthogonality constraint implicitly embedded, which allows qOMM to apply a different ansatz circuit to each input reference state. We carry out numerical simulations that seek to find excited states of H 2 , LiH, and a toy model consisting of four hydrogen atoms arranged in a square lattice in the STO-3G basis with UCCSD ansatz circuits. Comparing the numerical results with existing excited states methods, qOMM is less prone to getting stuck in local minima and can achieve convergence with more shallow ansatz circuits.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Toward reducing uncertainty quantification costs in DEM models of particulate flow: Testing simple, sensitivity-based, forward uncertainty propagation techniques

The performance of two conceptually-simple uncertainty quantification techniques are tested against the rigorous nested-loop sampling technique of Roy and Oberkampf (Comput Methods Appl Mech Eng, 200: 2131–2144, 2011) (herein called full-sampling) using two very small-scale DEM-based models of particulate flow (one gas-solid flow and one granular flow). The first simplified forward uncertainty propagation technique, reduced-sampling, uses a sensitivity analysis to eliminate uncertain inputs that have little impact on the model output prior to nested-loop sampling. The second technique, boundary-sampling, uses a sensitivity analysis to inform the selection of two bounding cases for each key model output. In conclusion, the uncertainties in the model outputs obtained via the reduced- and boundary-sampling methods agree well with those from full-sampling for both the gas-solid and granular flow models while yielding computational savings of 65–75% (reduced sampling) and 94–97% (boundary sampling).

42 ENGINEERING↗

DOE OSTI2026

Stochastic tensor contraction for quantum chemistry

Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochastic tensor contraction to perform such operations with greatly reduced cost, and present its application to the gold-standard quantum chemistry method, coupled cluster theory with up to perturbative triples. For total energy errors more stringent than chemical accuracy, we reduce the computational scaling to that of mean-field theory, while starting to approach the mean-field absolute cost, thereby challenging the existing cost-to-accuracy landscape. Benchmarks against state-of-the-art local correlation approximations further show that we achieve an order-of-magnitude improvement in both total computation time and error, with significantly reduced sensitivity to system dimensionality and electron delocalization. We conclude that stochastic tensor contraction is a powerful computational primitive to accelerate a wide range of quantum chemistry.

Chemical Physics (physics.chem-ph)↗

NASA NTRS1982

Computational Aspects of Heat Transfer in Structures

Techniques for the computation of heat transfer and associated phenomena in complex structures are examined with an emphasis on reentry flight vehicle structures. Analysis methods, computer programs, thermal analysis of large space structures and high speed vehicles, and the impact of computer systems are addressed.

Adelman, H. M.↗

NASA NTRS1993

Analysis of the distribution of pitch angles in model galactic disks - Numerical methods and algorithms

An automated mathematical method capable of successfully isolating the many different features in prototype and observed spiral galaxies and of accurately measuring the pitch angles and lengths of these individual features is developed. The method is applied to analyze the evolution of specific features in a prototype galaxy exhibiting flocculent spiral structure. The mathematical-computational method was separated into two components. Initially, the galaxy was partitioned into dense regions constituting features using two different methods. The results obtained using these two partitioning algorithms were very similar, from which it is inferred that no numerical biasing was evident and that capturing of the features was consistent. Standard least-squares methods underestimated the true slope of the cloud distribution and were incapable of approximating an orientation of 45 deg. The problems were overcome by introducing a superior fit least-squares method, developed with the intention of calculating true orientation rather than a regression line.

Russell, William S.↗

NASA NTRS2000

Steady-State Computation of Constant Rotational Rate Dynamic Stability Derivatives

Dynamic stability derivatives are essential to predicting the open and closed loop performance, stability, and controllability of aircraft. Computational determination of constant-rate dynamic stability derivatives (derivatives of aircraft forces and moments with respect to constant rotational rates) is currently performed indirectly with finite differencing of multiple time-accurate computational fluid dynamics solutions. Typical time-accurate solutions require excessive amounts of computational time to complete. Formulating Navier-Stokes (N-S) equations in a rotating noninertial reference frame and applying an automatic differentiation tool to the modified code has the potential for directly computing these derivatives with a single, much faster steady-state calculation. The ability to rapidly determine static and dynamic stability derivatives by computational methods can benefit multidisciplinary design methodologies and reduce dependency on wind tunnel measurements. The CFL3D thin-layer N-S computational fluid dynamics code was modified for this study to allow calculations on complex three-dimensional configurations with constant rotation rate components in all three axes. These CFL3D modifications also have direct application to rotorcraft and turbomachinery analyses. The modified CFL3D steady-state calculation is a new capability that showed excellent agreement with results calculated by a similar formulation. The application of automatic differentiation to CFL3D allows the static stability and body-axis rate derivatives to be calculated quickly and exactly.

Park, Michael A.↗

NASA NTRS2003

Mode Jumping of an Isogrid Panel Under Quasi-Static Compression

A wide column test of a composite isogrid panel subjected to quasi-static, axial compression is modeled with a hybrid-static dynamic computational method. The data from the test panel exhibited discontinuous responses in the compressive load for slowly increased end-shortening. The computational model was developed to corroborate these discontinuities with the phenomenon of mode jumping. Mode jumping refers to the transient response of the panel from an unstable bifurcation point on a postbuckled equilibrium path to a second stable equilibrium state on a new equilibrium path. On the new equilibrium path, both the analysis and test show that the panel can resist increased endshortening beyond that of the unstable critical point. Fair agreement is achieved between the analysis and test.

Muheim, Danniella M.↗

DOE OSTI2022

On the characterization of biases arising from methods and approximations used for sensitivity analyses

The preliminary assessment of the performance and safety of advanced reactors, as well as the identification of research and development needs, rely on computer simulations due to the lack of operational experience. Those simulations should be based on verified and validated computational tools, calculation schemes, and nuclear data libraries, and should be accompanied of a proper characterization of the involved uncertainties, providing confidence in the computational-based predictions. Thus, sensitivity and uncertainty studies, together with integral experiments, play an essential role in that process. Sensitivities are then a critical element and guidelines about how to produce accurate enough sensitivities depending on the subsequent analyses to be performed are of interest. The present study addresses the sensitivities biases arising from the use of different nuclear data libraries, computational methods and the assumption of modelling simplifications. Not only sensitivities for multiplication factor but also for safety-relevant reactivity responses have been analyzed. In the study, propagated uncertainties are also included for the considered parameters to illustrate the impact of the sensitivity profiles obtained for each case on the final uncertainty. Then, relevant recommendations are given for sensitivity analyses of highly complex systems. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Computational Science at the National Laboratory of the Rockies

Computational methods underpin advancing the science and engineering of energy technologies and developing a knowledge base to optimize energy systems. NLR's Computational Science Center (CSC) proudly focuses on providing the service of computing, advancing the science of computing, and enabling DOE missions.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1984

A combined direct/inverse three-dimensional transonic wing design method for vector computers

A three-dimensional transonic-wing design algorithm for vector computers is developed, and the results of sample computations are presented graphically. The method incorporates the direct/inverse scheme of Carlson (1975), a Cartesian grid system with boundary conditions applied at a mean plane, and a potential-flow solver based on the conservative form of the full potential equation and using the ZEBRA II vectorizable solution algorithm of South et al. (1980). The accuracy and consistency of the method with regard to direct and inverse analysis and trailing-edge closure are verified in the test computations.

Weed, R. A.↗