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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 OSTI2022

Photocatalyst-free, light-induced carbon-sulfur cross-coupling methods

In one aspect, the invention provides a method of promoting a carbon-sulfur bond forming reaction. In certain embodiments, the reaction comprises cross-coupling of a(n) (hetero)aryl halide with a thiol to form the carbon-sulfur bond, wherein the method is promoted by light irradiation in the absence of a photocatalyst. In other embodiments, the cross-coupling reaction can be promoted through visible light irradiation, including sunlight.

Miyake, Garret↗
DOE OSTI2021

Anthraquinone Flow Battery Reactants with Nonhydrolyzable Water-Solubilizing Chains Introduced via a Generic Cross-Coupling Method

Water-soluble anthraquinones (AQs) hold great promise serving as redox-active species in aqueous organic flow batteries. Systematic investigations into how the properties of redox molecules depend on the water-solubilizing groups (WSGs) and the way in which they are bound to the redox core are, however, still lacking. We introduce WSGs linked to anthraquinone by C=C bonds via a cross-coupling reaction and convert C=C to C–C bonds through hydrogenation. The anthraquinone and the WSGs are connected via (un)branched chains with (un)saturated bonds. We investigate the influence of chains and ionic ending groups on the redox potentials of the molecules and identify three important trends: (1) The electron-withdrawing ending groups can affect the redox potentials of AQs with two unsaturated hydrocarbons on the chains through π-conjugation. (2) For chains with two (un)saturated straight hydrocarbons, WSGs increase the redox potentials of the AQs in the order PO 3 2– < CO 2 – < SO 3 – . (3) AQs with (un)saturated chains at high pH possess desirably low redox potentials, high solubilities, and high stability. Disproportionation leads to the formation of anthrone, which can be regenerated to anthraquinone. Tautomerization results in the saturation of alkene chains, stabilizing the structure. Here, we utilize these observations to identify a potentially low-cost and long-lifetime negative electrolyte that demonstrates a temporal fade rate as low as 0.0128%/day when paired with a potassium ferrocyanide positive electrolyte.

25 ENERGY STORAGE↗
NASA NTRS1992

Direct Coupling Method for Time-Accurate Solution of Incompressible Navier-Stokes Equations

A noniterative finite difference numerical method is presented for the solution of the incompressible Navier-Stokes equations with second order accuracy in time and space. Explicit treatment of convection and diffusion terms and implicit treatment of the pressure gradient give a single pressure Poisson equation when the discretized momentum and continuity equations are combined. A pressure boundary condition is not needed on solid boundaries in the staggered mesh system. The solution of the pressure Poisson equation is obtained directly by Gaussian elimination. This method is tested on flow problems in a driven cavity and a curved duct.

Soh, Woo Y.↗
NASA NTRS1992

A coupled solution method for predicting the thermostructural response of decomposing, expanding polymeric composites

A new solution method has recently been developed to analyze the thermal and structural response of polymeric composites during chemical decomposition (Sullivan and Salamon, 1992a). This method couples the equations of energy, mass transport and momentum and solves these equations simultaneously at each time step. In this paper, the couples solution method is applied to analyze the response of a glass phenolic composite during its chemical decomposition. The numerical solution to this particular problem was originally performed by Henderson, et al. (1985) and the actual response was measured by Henderson and Hagen (1985) and Ramamurthy (1988). In addition to further verification of the coupled solution method, the present solution offers additional insight into certain physical events which occur during chemical decomposition.

Sullivan, Roy M.↗
DOE OSTI2021

Mass-conserving implicit–explicit methods for coupled compressible Navier–Stokes equations

Earth system models are composed of coupled components that separately model systems such as the global atmosphere, ocean, and land surface. While these components are well developed, coupling them in a single system can be a significant challenge. Computational efficiency, accuracy, and stability are principal concerns. In this study we focus on these issues. In particular, implicit–explicit (IMEX) tight and loose coupling strategies are explored for handling different time scales. For a simplified model for the air–sea interaction problem, we consider coupled compressible Navier–Stokes equations with an interface condition. Under the rigid-lid assumption, horizontal momentum and heat flux are exchanged through the interface. Several numerical experiments are presented to demonstrate the stability of the coupling schemes. Here, we show both numerically and theoretically that our IMEX coupling methods are mass conservative for a coupled compressible Navier–Stokes system with the rigid-lid condition

42 ENGINEERING↗
NASA NTRS1976

Free-interface methods of substructure coupling for dynamic analysis

Benfield, et al. (1972) showed that among fixed-interface, free-interface, and hybrid substructure coupling methods, the fixed-interface methods as the most accurate and the free-interface methods are the least accurate. In the present note, a substructure coupling method is proposed which employs free-interface substructure modes supplemented by 'reduced flexibility.' Substructure coupling based on the improved substructure model is discussed, and a numerical comparison with Hou's free-interface method is given. To simplify representation of the method proposed, the substructure equations are developed first for constrained substructures, and then the equations representing substructures with rigid-body modes are given. Finally, the equations for coupling of substructures are derived. Example calculations are included.

Craig, R. R., Jr.↗
NASA NTRS1991

Light scattering by nonspherical particles - A refinement to the coupled-dipole method

In the coupled-dipole method, an arbitrary particle is modeled as an array of N polarizable subunits, each of which gives rise to only electric dipole radiation. The Clausius-Mosotti relation is widely used to calculate the polarizability of the subunits that correspond to the dielectric function of the particle that the array represents. The Clausius-Mosotti relation is replaced here with an exact expression for the electric dipole polarizability, and improvement is found in extinction calculations for spheres as compared with Mie theory. Near a Froehlich frequency the coupled-dipole method yields extinction cross sections for spheres and spheroids that compare favorably with the continuous distribution of ellipsoids method and measured values.

Dungey, Clifton E.↗
NASA NTRS2002

A Multifunctional Interface Method for Coupling Finite Element and Finite Difference Methods: Two-Dimensional Scalar-Field Problems

A multifunctional interface method with capabilities for variable-fidelity modeling and multiple method analysis is presented. The methodology provides an effective capability by which domains with diverse idealizations can be modeled independently to exploit the advantages of one approach over another. The multifunctional method is used to couple independently discretized subdomains, and it is used to couple the finite element and the finite difference methods. The method is based on a weighted residual variational method and is presented for two-dimensional scalar-field problems. A verification test problem and a benchmark application are presented, and the computational implications are discussed.

Ransom, Jonathan B.↗
NASA NTRS2012

Prediction of BVI Noise for an Active Twist Rotor Using a Loosely Coupled CFD/CSD Method and Comparison to Experimental Data

Numerical predictions of the acoustic characteristics of an Active Twist Rotor (ATR), using two methods to compute the rotor blade aerodynamics and elastic blade motion are compared to experimental data from a wind tunnel test in the NASA Langley Transonic Dynamics Tunnel (TDT) in 2000. The first method, a loosely coupled iterative method, utilizes the Computational Fluid Dynamics (CFD) code OVERFLOW 2 and the Computational Structural Dynamics (CSD) code CAMRAD II. The second method utilizes the CAMRAD II free-wake model only. The harmonic active-twist control to the main rotor blade system is identified with three parameters - harmonic actuation frequency, actuation amplitude, and control phase angle. The resulting aerodynamics and blade motion data from the two methods are then used in the acoustics code PSU-WOPWOP to predict acoustic pressure on a spherical array of equally spaced observers surrounding the rotor. This spherical distribution of pressure is used to compute the sound power level representing baseline and actuated conditions. Sound power levels for three categories of noise are defined as - blade-vortex interaction sound power level (BVIPWL), low frequency sound power level (LFPWL), and overall sound power level, OAPWL. Comparisons with measured data indicate the CFD/CSD analysis successfully captures the trends in sound power levels and the effects of active-twist control at advance ratios of 0.14 and 0.17. The free-wake model predictions show inconsistent sound power levels relative to the trends in the experimental and CFD data. This paper presents the first ever comparison between CFD/CSD acoustic predictions for an active-twist rotor and experimental measurements.

Fogarty, David E.↗
NASA NTRS1991

Development of a Nonequilibrium Radiative Heating Prediction Method for Coupled Flowfield Solutions

A method for predicting radiative heating and coupling effects in nonequilibrium flow-fields has been developed. The method resolves atomic lines with a minimum number of spectral points, and treats molecular radiation using the smeared band approximation. To further minimize computational time, the calculation is performed on an optimized spectrum, which is computed for each flow condition to enhance spectral resolution. Additional time savings are obtained by performing the radiation calculation on a subgrid optimally selected for accuracy. Representative results from the new method are compared to previous work to demonstrate that the speedup does not cause a loss of accuracy and is sufficient to make coupled solutions practical. The method is found to be a useful tool for studies of nonequilibrium flows.

Hartung, Lin C.↗
NASA NTRS1991

Development of a nonequilibrium radiative heating prediction method for coupled flowfield solutions

A method for predicting radiation in thermochemical nonequilibrium flows has been developed. A summary of the development is presented, with emphasis on its unique features. The optimization of the method to provide efficient solutions allowing coupling to flowfield solvers is discussed. Representative results are obtained and compared to previous solutions and flight data. The method is found to be a useful tool for studies of nonequilibrium flowfields.

Hartung, Lin C.↗
NASA NTRS2023

Fast Coupled Loads Analysis Method: Norton-Thevenin Receptance Coupling

A new method called Norton-Thevenin Receptance Coupling (NTRC) has been developed to perform coupled loads analysis (CLA). NTRC provides a tool that payload developers can use to obtain launch loads at a fraction of the cost of a CLA any time it is required in the payload design cycle. NTRC combines the frequency domain component coupling method of Receptance Coupling with the Norton and Thevenin theory used in force limiting to derive an alternate method for performing CLA.

Coupled Loads Analysis↗
DOE OSTI2021

Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods

Abstract The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve the computational efficiency of CC and EOM‐CC calculations with non‐perturbative treatments of spin‐orbit coupling (SO‐CC and EOM‐CC) by partially recovering spin symmetry in the formulations. Example calculations of electronic ground state as well as valence‐excited and core‐excited states for molecules containing heavy elements are presented to demonstrate the applicability and usefulness of the SO‐CC and EOM‐CC methods. Future directions for the development of the SO‐CC and EOM‐CC methods are also discussed. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

An Embedded Statistical Method for Coupling Molecular Dynamics and Finite Element Analyses

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

Saether, E.↗
DOE OSTI2020

Electrochemical Strategy for Hydrazine Synthesis: Development and Overpotential Analysis of Methods for Oxidative N–N Coupling of an Ammonia Surrogate

Hydrazine is an important industrial chemical and fuel that has attracted considerable attention for use in liquid fuel cells. Ideally, hydrazine could be prepared via direct oxidative coupling of ammonia, but thermodynamic and kinetic factors limit the viability of this approach. Here, the present study evaluates three different electrochemical strategies for the oxidative homocoupling of benzophenone imine, a readily accessible ammonia surrogate. Hydrolysis of the resulting benzophenone azine affords hydrazine and benzophenone, with the latter amenable to recycling. The three different electrochemical N–N coupling methods are (1) a proton-coupled electron-transfer process promoted by a phosphate base, (2) an iodine-mediated reaction involving intermediate N–I bond formation, and (3) a copper-catalyzed N–N coupling process. Analysis of the thermodynamic efficiencies for these electrochemical imine-to-azine oxidation reactions reveals low overpotentials (η) for the copper- and iodine-mediated processes (390 and 470 mV, respectively), but a much higher value for the proton-coupled pathway (η ≈ 1.6 V). A similar approach is used to assess molecular electrocatalytic methods for electrochemical oxidation of ammonia to dinitrogen.

25 ENERGY STORAGE↗
NASA NTRS2003

Simulations of 6-DOF Motion with a Cartesian Method

Coupled 6-DOF/CFD trajectory predictions using an automated Cartesian method are demonstrated by simulating a GBU-32/JDAM store separating from an F-18C aircraft. Numerical simulations are performed at two Mach numbers near the sonic speed, and compared with flight-test telemetry and photographic-derived data. Simulation results obtained with a sequential-static series of flow solutions are contrasted with results using a time-dependent flow solver. Both numerical methods show good agreement with the flight-test data through the first half of the simulations. The sequential-static and time-dependent methods diverge over the last half of the trajectory prediction. after the store produces peak angular rates. A cost comparison for the Cartesian method is included, in terms of absolute cost and relative to computing uncoupled 6-DOF trajectories. A detailed description of the 6-DOF method, as well as a verification of its accuracy, is provided in an appendix.

Murman, Scott M.↗
DOE OSTI2023

A Hybrid Domain Overlapping Method for Coupling System Thermal Hydraulics and CFD Codes

A hybrid multiscale coupling methodology based on a domain overlapping approach has been developed for coupling System Thermal Hydraulics (STH) and Computational Fluid Dynamics (CFD) codes. The method has been implemented between the modern STH code SAM and the CFD code NekRS, using the coupling tool Cardinal. The coupling aims to extend the STH code's applicability to scenarios where local momentum and energy transfers are important yet difficult for STH codes to capture, such as three-dimensional mixing. Two coupling strategies are implemented and compared: a hybrid domain overlapping method and the conventional domain decomposition method. Here, the strategies are applied to two closed-loop applications, and the present method shows superior stability behavior when compared to the domain decomposition method. Then, the present coupling method is validated against experimental data from a double T-junction experiment. The present STH/CFD coupling shows improved agreement with experimental data when compared to STH standalone simulations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗