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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

B -Alkyl-borabicyclo[3.3.1]nonane Reagents Promote Closed-Shell Nickel-Catalyzed Alkylarylation Toward Encoded Cyclooctene Monomers

Access to new tailored monomers is essential to explore unprecedented polymer structures and modulate their properties. In previous work, we disclosed an iteroselective diarylation of 1,5-cyclooctadiene as an attractive platform for preparing diverse cyclooctene monomers; however, it was limited to C(sp 2 ) coupling partners. Established difunctionalization methods with C(sp 3 ) fragments rely on carbon-based radical formation, which is incompatible with 1,5-cyclooctadiene. This work describes a two-electron redox manifold for the nickel-catalyzed alkylarylation of 1,5-cyclooctadiene and discloses B -alkyl-borabicyclo[3.3.1]nonane (alkyl-9-BBN) as an effective transmetalating reagent for maintaining a polar reaction mechanism. The method provides 5,6-alkylarylated cyclooctenes suitable for ring-opening metathesis polymerization to obtain new materials. The properties of these polymers are benchmarked and fine-tuned by variation of coupling partners in the nickel catalysis. Density functional theory calculations revealed that destabilization of the pretransmetalation complex promotes the reactivity of alkyl-9-BBN in transmetalation compared to alkylboronic esters.

alkyls↗
NASA NTRS1974

An assessment of airfoil design by numerical optimization

A practical procedure for optimum design of aerodynamic shapes is demonstrated. The proposed procedure uses an optimization program based on the method of feasible directions coupled with an analysis program that uses a relaxation solution of the inviscid, transonic, small-disturbance equations. Results are presented for low-drag, nonlifting transonic airfoils. Extension of the method to lifting airfoils, other speed regimes, and to three dimensions if feasible.

Hicks, R. M.↗
NASA NTRS1999

Sensitivity Analysis for Coupled Aero-structural Systems

A novel method has been developed for calculating gradients of aerodynamic force and moment coefficients for an aeroelastic aircraft model. This method uses the Global Sensitivity Equations (GSE) to account for the aero-structural coupling, and a reduced-order modal analysis approach to condense the coupling bandwidth between the aerodynamic and structural models. Parallel computing is applied to reduce the computational expense of the numerous high fidelity aerodynamic analyses needed for the coupled aero-structural system. Good agreement is obtained between aerodynamic force and moment gradients computed with the GSE/modal analysis approach and the same quantities computed using brute-force, computationally expensive, finite difference approximations. A comparison between the computational expense of the GSE/modal analysis method and a pure finite difference approach is presented. These results show that the GSE/modal analysis approach is the more computationally efficient technique if sensitivity analysis is to be performed for two or more aircraft design parameters.

Giunta, Anthony A.↗
DOE OSTI2021

Elaborated thermochemical treatment of HF, CO, N 2 , and H 2 O: Insight into HEAT and its extensions

Here, empirical, highly accurate non-relativistic electronic total atomization energies (eTAEs) are established by combining experimental or computationally converged treatments of the nuclear motion and relativistic contributions with the total atomization energies of HF, CO, N 2 , and H 2 O obtained from the Active Thermochemical Tables. These eTAEs, which have estimated (2σ) uncertainties of less than 10 cm -1 (0.12 kJ mol -1 ), form the basis for an analysis of high-level ab initio quantum chemical calculations that aim at reproducing these eTAEs for the title molecules. The results are then employed to analyze the performance of the high-accuracy extrapolated ab initio thermochemistry, or High-Accuracy Extrapolated Ab Initio Thermochemistry (HEAT), family of theoretical methods. The method known as HEAT-345(Q), in particular, is found to benefit from fortuitous error cancellation between its treatment of the zero-point energy, extrapolation errors in the Hartree-Fock and coupled cluster contributions, neglect of post-(T) core-correlation, and the basis-set error involved in higher-level correlation corrections. In addition to shedding light on a longstanding curiosity of the HEAT protocol—where the cheapest HEAT-345(Q) performs comparably to the theoretically more complete HEAT-456QP procedure—this study lays the foundation for extended HEAT variants that offer substantial improvements in accuracy relative to the established approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

An ab initio study of the C3(+) cation using multireference methods

The energy difference between the linear 2 sigma(sup +, sub u) and cyclic 2B(sub 2) structures of C3(+) has been investigated using large (5s3p2d1f) basis sets and multireference electron correlation treatments, including complete active space self consistent fields (CASSCF), multireference configuration interaction (MRCI), and averaged coupled-pair functional (ACPF) methods, as well as the single-reference quadratic configuration interaction (QCISD(T)) method. Our best estimate, including a correction for basis set incompleteness, is that the linear form lies above the cyclic from by 5.2(+1.5 to -1.0) kcal/mol. The 2 sigma(sup +, sub u) state is probably not a transition state, but a local minimum. Reliable computation of the cyclic/linear energy difference in C3(+) is extremely demanding of the electron correlation treatment used: of the single-reference methods previously considered, CCSD(T) and QCISD(T) perform best. The MRCI + Q(0.01)/(4s2p1d) energy separation of 1.68 kcal/mol should provide a comparison standard for other electron correlation methods applied to this system.

Taylor, Peter R.↗
NASA NTRS1989

Body frame close coupling wave packet approach to gas phase atom-rigid rotor inelastic collisions

The close coupling wave packet (CCWP) method is formulated in a body-fixed representation for atom-rigid rotor inelastic scattering. For J greater than j-max (where J is the total angular momentum and j is the rotational quantum number), the computational cost of propagating the coupled channel wave packets in the body frame is shown to scale approximately as N exp 3/2, where N is the total number of channels. For large numbers of channels, this will be much more efficient than the space frame CCWP method previously developed which scales approximately as N-squared under the same conditions.

Sun, Y.↗
NASA NTRS1987

Practical implementation of an accurate method for multilevel design sensitivity analysis

Solution techniques for handling large scale engineering optimization problems are reviewed. Potentials for practical applications as well as their limited capabilities are discussed. A new solution algorithm for design sensitivity is proposed. The algorithm is based upon the multilevel substructuring concept to be coupled with the adjoint method of sensitivity analysis. There are no approximations involved in the present algorithm except the usual approximations introduced due to the discretization of the finite element model. Results from the six- and thirty-bar planar truss problems show that the proposed multilevel scheme for sensitivity analysis is more effective (in terms of computer incore memory and the total CPU time) than a conventional (one level) scheme even on small problems. The new algorithm is expected to perform better for larger problems and its applications on the new generation of computer hardwares with 'parallel processing' capability is very promising.

Nguyen, Duc T.↗
NASA NTRS1991

Calculating Transient Vibrations Of Coupled Substructures

Finite-element, numerical-integration method for estimating transient vibrational response of structure composed of coupled substructures entails less computation. Responses of substructures to external forces and to forces of interaction between substructures computed. Equations of motion of each substructure solved independently. Applicable to any number and configuration of linearly responding substructures and to both determinate and indeterminate boundary conditions at interfaces between substructures. Also applicable to changing interface boundary conditions.

Admire, J. R.↗
NASA NTRS2007

Comparison of CALIPSO-Like, LaRC, and MODIS Retrievals of Ice Cloud Properties over SIRTA in France and Florida during CRYSTAL-FACE

This study compares cirrus particle effective radius retrieved by a CALIPSO-like method with two similar methods using MODIS, MODI Airborne Simulator (MAS), and GOES imagery. The CALIPSO-like method uses lidar measurements coupled with the split-window technique that uses the infrared spectral information contained at the 8.65-micrometer, 11.15-micrometer and 12.05-micrometer bands to infer the microphysical properties of cirrus clouds. The two other methods, sing passive remote sensing at visible and infrared wavelengths, are the operational MODIS cloud products (referred to by its archival product identifier MOD06 for MODIS Terra) and MODIS retrievals performed by the CERES team at LaRC (Langley Research Center) in support of CERES algorithms; the two algorithms will be referred to as MOD06- and LaRC-method, respectively. The three techniques are compared at two different latitudes: (i) the mid-latitude ice clouds study uses 18 days of observations at the Palaiseau ground-based site in France (SIRTA: Site Instrumental de Recherche par Teledetection Atmospherique) including a ground-based 532 nm lidar and the Moderate Resolution Imaging Spectrometer (MODIS) overpasses on the Terra Platform, (ii) the tropical ice clouds study uses 14 different flight legs of observations collected in Florida, during the intensive field experiment CRYSTAL-FACE (Cirrus Regional Study of Tropical Anvils and cirrus Layers-Florida Area Cirrus Experiment), including the airborne Cloud Physics Lidar (CPL) and the MAS. The comparison of the three methods gives consistent results for the particle effective radius and the optical thickness, but discrepancies in cloud detection and altitudes. The study confirms the value of an active remote-sensing method (CALIPSO-like) for the study of sub-visible ice clouds, in both mid-latitudes and tropics. Nevertheless, this method is not reliable in optically very thick tropical ice clouds.

Chiriaco, M.↗
DOE OSTI2021

Cryogenic single-port calibration for superconducting microwave resonator measurements

Superconducting circuit testing and materials loss characterization requires robust and reliable methods for the extraction of internal and coupling quality factors of microwave resonators. Additionally, a common method, imposed by limitations on the device design or experimental configuration, is the single-port reflection geometry, i.e. reflection-mode. However, impedance mismatches in cryogenic systems must be accounted for through calibration of the measurement chain while it is at low temperatures. In this paper, we demonstrate a data-based, single-port calibration using commercial microwave standards and a vector network analyzer with samples at millikelvin temperature in a dilution refrigerator, making this method useful for measurements of quantum phenomena. Finally, we cross reference our data-based, single-port calibration and reflection measurement with over-coupled 2D- and 3D-resonators against well established two-port techniques corroborating the validity of our method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

Numerical Analysis Of Flows With FIDAP

Report presents an evaluation of accuracy of Fluid Dynamics Package (FIDAP) computer program. Finite-element code for analysis of flows of incompressible fluids and transfers of heat in multidimensional domains. Includes both available methods for treatment of spurious numerical coupling between simulated velocity and simulated pressure; namely, penalty method and mixed-interpolation method with variable choices of interpolation polynomials for velocity and pressure. Streamwise upwind (STU) method included as option for flows dominated by convection.

Sohn, Jeong L.↗
NASA NTRS1990

Statistical analysis of static shape control in space structures

The article addresses the problem of efficient analysis of the statistics of initial and corrected shape distortions in space structures. Two approaches for improving efficiency are considered. One is an adjoint technique for calculating distortion shapes: the second is a modal expansion of distortion shapes in terms of pseudo-vibration modes. The two techniques are applied to the problem of optimizing actuator locations on a 55 m radiometer antenna. The adjoint analysis technique is used with a discrete-variable optimization method. The modal approximation technique is coupled with a standard conjugate-gradient continuous optimization method. The agreement between the two sets of results is good, validating both the approximate analysis and optimality of the results.

Burdisso, Ricardo A.↗
NASA NTRS1993

A method for the prediction of induced drag for planar and nonplanar wings

A new method for the prediction of induced drag of planar and nonplanar wings is presented. This method is based on the application of the Kutta-Joukowski law at the trailing edge. Until recently, the use of the Kutta-Joukowski law for this purpose has not been fully explored and pressure integration and Trefftz-plane calculations favored. It is shown, however, that this method is able to give better results for a given amount of effort than the more commonly used techniques, particularly when relaxed wakes and nonplanar wing geometries are considered. When the induced drag prediction procedure is coupled with a panel method, it results in a methodology that is fast enough and sufficiently accurate to be useful for design purposes. It is demonstrated that reductions in induced drag can be achieved, particularly through the use of nonplanar wing geometries. To obtain overall drag reductions, the induced drag reduction must be traded-off against increased profile drag due to increased wetted area. With the design methodology that is described herein, such trade studies can be performed in which the non-linear effects of the free wake are taken into account.

Mortara, Karl W.↗
DOE OSTI2023

Turbine airfoil with leading edge cooling passage(s) coupled via plenum to film cooling holes, and related method

A turbine airfoil includes a body including a wall defining pressure and suction sides, and a leading edge extending between the pressure and suction sides. A cooling circuit inside the wall of the body includes at least one of: a) a suction side to pressure side cooling sub-circuit including a first cooling passage(s) extending from the suction side to the pressure side around the leading edge to a first plenum, and a plurality of first film cooling holes communicating with the first plenum and extending through the wall on the pressure side; and b) a pressure side to suction side cooling sub-circuit including second cooling passage(s) extending from the pressure side to the suction side around the leading edge to a second plenum, and a plurality of second film cooling holes communicating with the second plenum and extending through the wall on the suction side.

Lacy, Benjamin Paul↗
DOE OSTI2023

Revisiting the empirical particle-fluid coupling model used in DEM-CFD by high-resolution DEM-LBM-IMB simulations: A 2D perspective

The work investigates the applicability of the unresolved Computational Fluid Dynamics and Discrete Element Method (CFDDEM) technique based on empirical equations for fluid-particle coupling. We first carry out a series of representative volume element simulations using the high-resolution particle-resolved Lattice Boltzmann method and Discrete Element Method (LBMDEM) coupled by an Immersed Moving Boundary (IMB) scheme. Then, we compare the results obtained by both LBMDEM and empirical equations used in unresolved CFDDEM with analytical solutions. It is found that the existing empirical equations used in solving fluid-particle interactions in 2D CFDDEM fail to accurately calculate the hydrodynamic force applied to solid particles. The underlying reason is that the existing empirical models are obtained based on 3D experimental results and thus are not applicable to 2D problems. Based on the simulation results, a new drag coefficient model is then proposed. The estimated drag forces using the new model are compared favourably with the simulated ones, indicating the good performance of the proposed model.

42 ENGINEERING↗