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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

A Multi-domain Spectral Method for Supersonic Reactive Flows

This paper has a dual purpose: it presents a multidomain Chebyshev method for the solution of the two-dimensional reactive compressible Navier-Stokes equations, and it reports the results of the application of this code to the numerical simulations of high Mach number reactive flows in recessed cavity. The computational method utilizes newly derived interface boundary conditions as well as an adaptive filtering technique to stabilize the computations. The results of the simulations are relevant to recessed cavity flameholders.

Don, Wai-Sun↗
NASA NTRS1965

SPODP - Single Precision Orbit Determination Program

This Technical Memorandum describes the Single Precision Orbit Determination Program which was developed for operation under the data processing system of the Space Flight Operations Facility. Included are sections containing flow diagrams, load maps, the common storage map, input and output descriptions, subroutine writeups, operating instructions, and check cases. The computational methods employed by the program are described in the subroutine documentation.

COMPUTER PROGRAM↗
DOE OSTI2026

Mechanism of Catechol Oxidation by the Coupled Bicupric Active Site of Tyrosinase: Completion of the Oxygenase/Oxidase Reaction Cycle

Tyrosinase contains a coupled binuclear copper (CBC) active site, which in its bicuprous form (deoxy-Ty) binds O 2 to form a side-on peroxide [Cu(II) 2 O 2 ] 2+ intermediate (oxy-Ty) that performs the regioselective monooxygenation of monophenols to catechols and their subsequent 2e − oxidation to quinones. Previously, we used spectroscopic, kinetic, and computational methods to elucidate the mechanism of the initial steps in the monooxygenation reaction. Herein, we investigated the final step in catecholate formation and provide experimental and computational results elucidating the catechol oxidation reaction, formally a proton-coupled 2e − process. We employed single-turnover stoppedflow absorption to observe the elusive catecholate-Cu(II) 2 OH intermediate via the anaerobic reaction of resting Cu(II) 2 OH Ty (met-Ty) with the catecholate substrate. This intermediate was cryo-trapped and characterized by electron paramagnetic resonance and X-ray absorption spectroscopies. These experimental results were correlated to quantum mechanics/molecular mechanics (QM/MM) and QM calculations to describe the complete catalytic cycle of tyrosinase, revealing that the 2e − oxidation of catechol to quinone involves two steps: (i) coupled 1H + /1e − transfer from the bound monoanionic catecholate to the bridged hydroxide of the met-Ty active site, followed by (ii) the second 1e − transfer. The latter is calculated to be the rate-limiting step in catechol oxidation, confirmed by experimental solvent kinetic isotope effect studies. Our computational data suggest that quinone release from the protein provides the necessary driving force for this reaction. These results establish a detailed description of this oxidase cycle of the tyrosinase mechanism and more broadly provide molecular-level insights into the diverse reactivity of CBC sites in biology.

QM/MM modeling↗
NASA NTRS1981

A compatibility assessment method for adaptive-wall wind tunnels

A new method is described for assessing the compatibility between inner and outer flow regimes in adaptive-wall wind tunnels. The method is applicable to both two- and three-dimensional flows, and unlike other schemes, requires the measurement of only one velocity component. Moreover, a complete solution to the outer flowfield is not required with the new method. Computer simulations of two- and three-dimensional flows are presented along with data from a two-dimensional pilot wind tunnel test using the new method.

Davis, S. S.↗
NASA NTRS1995

Credible Computations: Standard and Uncertainty

The discipline of computational fluid dynamics (CFD) is at a crossroad. Most of the significant advances related to computational methods have taken place. The emphasis is now shifting from methods to results. Significant efforts are made in applying CFD to solve design problems. The value of CFD results in design depends on the credibility of computed results for the intended use. The process of establishing credibility requires a standard so that there is a consistency and uniformity in this process and in the interpretation of its outcome. The key element for establishing the credibility is the quantification of uncertainty. This paper presents salient features of a proposed standard and a procedure for determining the uncertainty. A customer of CFD products - computer codes and computed results - expects the following: A computer code in terms of its logic, numerics, and fluid dynamics and the results generated by this code are in compliance with specified requirements. This expectation is fulfilling by verification and validation of these requirements. The verification process assesses whether the problem is solved correctly and the validation process determines whether the right problem is solved. Standards for these processes are recommended. There is always some uncertainty, even if one uses validated models and verified computed results. The value of this uncertainty is important in the design process. This value is obtained by conducting a sensitivity-uncertainty analysis. Sensitivity analysis is generally defined as the procedure for determining the sensitivities of output parameters to input parameters. This analysis is a necessary step in the uncertainty analysis, and the results of this analysis highlight which computed quantities and integrated quantities in computations need to be determined accurately and which quantities do not require such attention. Uncertainty analysis is generally defined as the analysis of the effect of the uncertainties involved in all stages of a process on the final responses. There are two approaches for conducting the uncertainty analysis: experimental and computational. These analyses and approaches are briefly described.

Mehta, Unmeel B.↗
DOE OSTI2024

Transforming Energy Through Computational Excellence: NREL's Computational Science Center

Computational methods underpin advancing the science and engineering of energy efficiency, sustainable transportation, renewable power technologies, and developing a knowledge base to optimize energy systems. NREL's Computational Science Center (CSC) proudly focuses on providing the service of computing, advancing the science of computing, and enabling NREL's clean energy mission.

applied mathematics↗
DOE OSTI2022

Initial Investigation of Coupled Electron-Photon Transport with SCEPTRE and RAPTURE (Rev.1.1)

The SCEPTRE1 code models coupled photon and electron transport in material media using discrete ordinates methods. The code can use different solvers in 1D and 3D in parallel, promising users the ability to run problems that are significant both in physics and computational scale. One capability that is perhaps unique at this time in the NNSA complex is SCEPTRE’s coupled photon– electron transport physics in a discrete ordinates approach. For example, incident x–rays can generate a significant electron population, whose transport can be simulated within the same code. In this context, fully–coupled means that photons can produce electrons and electrons can produce photons; uncoupled or no–coupling means photons do not produce electrons. Partial–coupling, an intermediate option in which photons can produce electrons but electrons do not produce photons, is not considered in the present work. The MCNP code can treat this physics with a Monte Carlo approach. MCNP should be viewed as complementary to SCEPTRE in both computational method (Monte Carlo versus discrete ordinates) as well as data libraries. SCEPTRE and MCNP should provide important checks on each other, especially from complementary modeling frameworks of a S n (discrete ordinates) mesh based method versus Monte Carlo particle based method. In order to learn more about SCEPTRE, and how it might inform engineering work at the Laboratory, we used it to carry out a set of initial studies. This was a series of 1D simulations of photon beams hitting Aluminum slabs. Our studies mainly used SCEPTRE directly, and made little use of the closely associated RAPTURE code (more on this below). The goals of these studies were first, to familiarize ourselves with operating the code, and second, to begin to assess the importance of coupled electron–photon transport. To support these studies, we began to develop a set of scripts to initialize inputs, run tools, process outputs, and plot results. An initial version of these scripts has been committed to the Lightning workflow repository. This memo relates the results of those studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Wavefunction matching for solving quantum many-body problems

Ab initio calculations have an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear physics. One of the primary challenges is to perform accurate calculations for systems where the interactions may be complicated and difficult for the chosen computational method to handle. Here we address the problem by introducing an approach called wavefunction matching. Wavefunction matching transforms the interaction between particles so that the wavefunctions up to some finite range match that of an easily computable interaction. This allows for calculations of systems that would otherwise be impossible owing to problems such as Monte Carlo sign cancellations. We apply the method to lattice Monte Carlo simulations of light nuclei, medium-mass nuclei, neutron matter and nuclear matter. We use high-fidelity chiral effective field theory interactions and find good agreement with empirical data. These results are accompanied by insights on the nuclear interactions that may help to resolve long-standing challenges in accurately reproducing nuclear binding energies, charge radii and nuclear-matter saturation in ab initio calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

DeCOIL: Optimization of Degenerate Codon Libraries for Machine Learning-Assisted Protein Engineering

With advances in machine learning (ML)-assisted protein engineering, models based on data, biophysics, and natural evolution are being used to propose informed libraries of protein variants to explore. Synthesizing these libraries for experimental screens is a major bottleneck, as the cost of obtaining large numbers of exact gene sequences is often prohibitive. Degenerate codon (DC) libraries are a cost-effective alternative for generating combinatorial mutagenesis libraries where mutations are targeted to a handful of amino acid sites. However, existing computational methods to optimize DC libraries to include desired protein variants are not well suited to design libraries for ML-assisted protein engineering. To address these drawbacks, we present DEgenerate Codon Optimization for Informed Libraries (DeCOIL), a generalized method which directly optimizes DC libraries to be useful for protein engineering: to sample protein variants that are likely to have both high fitness and high diversity in the sequence search space. Using computational simulations and wet-lab experiments, we demonstrate that DeCOIL is effective across two specific case studies, with potential to be applied to many other use cases. DeCOIL offers several advantages over existing methods, as it is direct, easy-to-use, generalizable, and scalable. With accompanying software, DeCOIL can be readily implemented to generate desired informed libraries.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1991

Estimated accuracy of method of characteristics viscous plume solutions for an orbit plume induced environment prediction

A study has been performed to determine an estimate of the accuracy of rocket exhaust plume induced spacecraft environments calculated with the more widely used computational methods. Calculations of plume flowfields and plume induced environments using Method of Characteristic (MOC) based models are compared with both experimental results and direct simulation Monte Carlo (DSMC) results to determine the applicability and accuracy of Method of Characteristic models.

Smith, Sheldon D.↗
NASA NTRS1973

Finite element analysis and computer graphics visualization of flow around pitching and plunging airfoils

A general computational method for analyzing unsteady flow around pitching and plunging airfoils was developed. The finite element method was applied in developing an efficient numerical procedure for the solution of equations describing the flow around airfoils. The numerical results were employed in conjunction with computer graphics techniques to produce visualization of the flow. The investigation involved mathematical model studies of flow in two phases: (1) analysis of a potential flow formulation and (2) analysis of an incompressible, unsteady, viscous flow from Navier-Stokes equations.

Bratanow, T.↗
NASA NTRS1983

Viscous shock-layer predictions of three-dimensional nonequilibrium flows past the space shuttle at high angle of attack

Computational solutions were obtained for chemically reacting flowfields over the entire windward surface of the Space Shuttle at high angle of attack. The recently developed computational method for the Space Shuttle is capable of treating three dimensional viscous nonequilibrium air flow as well as equilibrium air and perfect gas flows. A general nonorthogonal computational grid system is used to treat the nonaxisymmetric geometry. Boundary conditions take into account noncatalytic wall, equilibrium with noncatalytic wall condition are compared to the fully catalytic wall solutions, the equilibrium air solutions, the perfect gas solutions, and also the Shuttle flight heating and pressure data. The comparisons show good agreement and correlations in most cases.

Kim, M. D.↗
NASA NTRS1987

Vectorizable algorithms for adaptive schemes for rapid analysis of SSME flows

An initial study into vectorizable algorithms for use in adaptive schemes for various types of boundary value problems is described. The focus is on two key aspects of adaptive computational methods which are crucial in the use of such methods (for complex flow simulations such as those in the Space Shuttle Main Engine): the adaptive scheme itself and the applicability of element-by-element matrix computations in a vectorizable format for rapid calculations in adaptive mesh procedures.

Oden, J. Tinsley↗
NASA NTRS1987

Decoupled direct method for sensitivity analysis in combustion kinetics

An efficient, decoupled direct method for calculating the first order sensitivity coefficients of homogeneous, batch combustion kinetic rate equations is presented. In this method the ordinary differential equations for the sensitivity coefficients are solved separately from , but sequentially with, those describing the combustion chemistry. The ordinary differential equations for the thermochemical variables are solved using an efficient, implicit method (LSODE) that automatically selects the steplength and order for each solution step. The solution procedure for the sensitivity coefficients maintains accuracy and stability by using exactly the same steplengths and numerical approximations. The method computes sensitivity coefficients with respect to any combination of the initial values of the thermochemical variables and the three rate constant parameters for the chemical reactions. The method is illustrated by application to several simple problems and, where possible, comparisons are made with exact solutions and those obtained by other techniques.

Radhakrishnan, Krishnan↗
NASA NTRS1992

Hi-alpha forebody design. Part 1: Methodology base and initial parametrics

The use of Computational Fluid Dynamics (CFD) has been investigated for the analysis and design of aircraft forebodies at high angle of attack combined with sideslip. The results of the investigation show that CFD has reached a level of development where computational methods can be used for high angle of attack aerodynamic design. The classic wind tunnel experiment for the F-5A forebody directional stability has been reproduced computationally over an angle of attack range from 10 degrees to 45 degrees, and good agreement with experimental data was obtained. Computations have also been made at combined angle of attack and sideslip over a chine forebody, demonstrating the qualitative features of the flow, although not producing good agreement with measured experimental pressure distributions. The computations were performed using the code known as cfl3D for both the Euler equations and the Reynolds equations using a form of the Baldwin-Lomax turbulence model. To study the relation between forebody shape and directional stability characteristics, a generic parametric forebody model has been defined which provides a simple analytic math model with flexibility to capture the key shape characteristics of the entire range of forebodies of interest, including chines.

Mason, William H.↗
NASA NTRSDate not supplied

Efficient Basis Derivatives Evaluations for High-order Discontinuous Galerkin Schemes

Computational methods of evaluating a basis of Lagrange polynomials are developed for the purpose of implementing efficient discontinuous Galerkin conservation laws solvers. Special attention is payed to the computation of higher-order partial derivatives which may be required for certain applications. Two different approaches are considered; one involves hardcoding explicit one-line formulae into the source code in order to make it as simple as possible, whereas the other uses algorithms designed to minimize the asymptotic order of growth with respect to the order of the scheme. Timing experiments show that either approach can perform well if implemented effectively, and identify advantages and disadvantages of each.

Micaiah Smith-Pierce↗
DOE OSTI2025

Modeling Electrodeposition in 3D Porous Architectures for Solid-State Li-Metal Batteries

Li-metal storage in three-dimensional (3D) electrodes is considered a potential dendrite-mitigation strategy. The large surface area and high porosity of these electrodes result in reduced local Li-plating current densities. The porous topology provides a scaffold for Li-deposition and stripping, maintaining both mechanical integrity and Li accessibility. The goal of this study is to understand how characteristics, such as geometry and material properties, affect the current distribution and deposition pattern. To this end, we developed a computational method to track material growth driven by electrodeposition within a complex geometry. This method ensures that the finite-element discretization remains conforming to the moving boundary while preserving an adequate mesh quality, and thus maintains solution accuracy. Using this new computational tool, we analyze the conditions under which porous anode architectures effectively expand the surface area of the charge-transfer interface, and self-regulate current density and dendrite growth.

3D electrode architectures↗
NASA NTRS1978

Estimation of leading-edge thrust for supersonic wings of arbitrary planform

A numerical method for the estimation of leading edge thrust for supersonic wings of arbitrary planform was developed and was programmed as an extension to an existing high speed digital computer method for prediction of wing pressure distributions. The accuracy of the method was assessed by comparison with linearized theory results for a series of flat delta wings. Application of the method to wings of arbitrary planform, both flat and cambered, is illustrated in several examples.

Carlson, H. W.↗