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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C2NH2+) and Its Isomers

Azirinyl cation is an aromatic cyclic molecule that is isoelectronic with cyclopropenylidene, c-C3H2, and c-C3H3+. Cyclopropenylidene has been shown to be ubiquitous, existing in many different astrophysical environments. Given the similar chemistry between C and N, and the relative abundances between C and N in astrophysical environments, it is expected that there should be aromatic ringed molecules that incorporate N in the ring, but as yet, no such molecule has been identified. To address this issue, the present study uses high levels of electronic structure theory to compute a highly accurate quartic force field (QFF) for azirinyl cation and its two lowest lying isomers, the cyanomethyl and isocyanomethyl cations. The theoretical approach uses the singles and doubles coupled-cluster method that includes a perturbative correction for connected triple excitations, CCSD(T), together with extrapolation to the one-particle basis set limit and corrections for scalar relativity and core-correlation. The QFF is then used in a second order vibrational perturbation theory analysis (VPT2) to compute the fundamental vibrational frequencies and rovibrational spectroscopic constants for all three C2NH2+ isomers. The reliability of the VPT2 vibrational frequencies is tested by comparison to vibrational configuration interaction (VCI) calculations and excellent agreement is found between the two approaches. Fundamental vibrational frequencies and rovibrational spectroscopic constants for all singly substituted 13C, 15N, and D isotopologues are also reported. It is expected that the highly accurate spectroscopic data reported herein will be useful in the identification of these cations in high resolution experimental or astronomical observations.

Partha P Bera↗
NASA NTRS1986

Summary of AH-1G flight vibration data for validation of coupled rotor-fuselage analyses

Under a NASA research program designated DAMVIBS (Design Analysis Methods for VIBrationS), four U. S. helicopter industry participants (Bell Helicopter, Boeing Vertol, McDonnell Douglas Helicopter, and Sikorsky Aircraft) are to apply existing analytical methods for calculating coupled rotor-fuselage vibrations of the AH-1G helicopter for correlation with flight test data from an AH-1G Operational Load Survey (OLS) test program. Bell Helicopter, as the manufacturer of the AH-1G, was asked to provide pertinent rotor data and to collect the OLS flight vibration data needed to perform the correlations. The analytical representation of the fuselage structure is based on a NASTRAN finite element model (FEM) developed by Bell which has been extensively documented and correlated with ground vibration tests.The AH-1G FEM was provided to each of the participants for use in their coupled rotor-fuselage analyses. This report describes the AH-1G OLS flight test program and provides the flight conditions and measured vibration data to be used by each participant in their correlation effort. In addition, the mechanical, structural, inertial and aerodynamic data for the AH-1G two-bladed teetering main rotor system are presented. Furthermore, modifications to the NASTRAN FEM of the fuselage structure that are necessary to make it compatible with the OLS test article are described. The AH-1G OLS flight test data was found to be well documented and provide a sound basis for evaluating currently existing analysis methods used for calculation of coupled rotor-fuselage vibrations.

Dompka, R. V.↗
NASA NTRS1985

Numerical approach for the aerodynamic analysis if airfoils with laminar separation

A numerical method for simultaneously and efficiently coupling an external subsonic potential flow and an interior viscous flow such that the two flows match at an interfacing boundary is discussed. Both a panel method and a simple point compressible vortex model are used for the outer potential field. The interior flow solvers which were used are the Navier-Stokes and Euler codes of T. J. Coakley and the Euler code of A. Verhoff. In order to test compatibility, the panel method is coupled to the less expensive Euler codes since the coupling procedure is identical with the Navier-Stokes code. The results show significant efficiency improvements can be obtained over the uncoupled approach. Results also indicate the outer potential flow is best represented by the simple point compressible vortex model. The panel method couples smoothly to Coakley's implicit code but is numerically incompatible as coupled with the explicit Euler code. An improved Navier-Stokes code is under initial development which extends the Euler code to include the necessary viscous terms. Results are shown for all infinite length channel with one wavy periodic wall with and without laminar separation.

Halt, D. W.↗
NASA NTRS1991

The energy separation between the classical and nonclassical isomers of protonated acetylene - An extensive study in one- and n-particle space saturation

The energy separation between the classical and nonclassical forms of protonated acetylene has been reinvestigated in light of the recent experimentally deduced lower bound to this value of 6.0 kcal/mol. The objective of the present study is to use state-of-the-art ab initio quantum mechanical methods to establish this energy difference to within chemical accuracy (i.e., about 1 kcal/mol). The one-particle basis sets include up to g-type functions and the electron correlation methods include single and double excitation coupled-cluster (CCSD), the CCSD(T) extension, multireference configuration interaction, and the averaged coupled-pair functional methods. A correction for zero-point vibrational energies has also been included, yielding a best estimate for the energy difference between the classical and nonclassical forms of 3.7 + or - 1.3 kcal/mol.

Lindh, Roland↗
NASA NTRS1993

Analytical evaluation of a surface integral expressing the coupling between interior and exterior volumes in a FE-IE approach

Recently an approach which combines the finite element technique and an integral equation to determine the fields scattered by inhomogeneous bodies of complicated shape has been proposed. Basically, a mathematical surface which encloses the scatterers is introduced, thus dividing the space into an interior and an exterior volume, in which the finite element technique and an integral equation for EM scattering, respectively, are applied. The integral equation is set up for the tangential components of the fields at the surface, while the interior volume the unknowns are the total fields. Continuity of the tangential fields at the boundary, as required by Maxwell's equations, is imposed, thus coupling the two methods to obtain a consistent solution. The coupling term is expressed by a surface integral formed by the dot product of a FE basis function and an IE testing function, or viceversa. By choosing the boundary to be a surface of revolution and by making a convenient selection of IE basis (testing) functions, it is possible to evaluate the integrals analytically on surfaces such as curved triangles, curved quadrilaterals and curved pentagons. We will illustrate the salient steps involved in setting up and carrying out these integrals and discuss what class of basis (testing) functions and analytic surfaces of revolution they are applicable to. Analytic calculations offer the advantage of better accuracy than purely numerical ones, and, when combined with them, often shed light on issues of numerical convergence and limiting values. Furthermore, they may reduce computation time and storage requirements.

Zuffada, C.↗
NASA NTRS1987

Parallel Algorithm Solves Coupled Differential Equations

Numerical methods adapted to concurrent processing. Algorithm solves set of coupled partial differential equations by numerical integration. Adapted to run on hypercube computer, algorithm separates problem into smaller problems solved concurrently. Increase in computing speed with concurrent processing over that achievable with conventional sequential processing appreciable, especially for large problems.

Hayashi, A.↗
NASA NTRS1997

Airfoil Design Using a Coupled Euler and Integral Boundary Layer Method with Adjoint Based Sensitivities

The objective of this paper is to present a control theory approach for the design of airfoils in the presence of viscous compressible flows. A coupled system of the integral boundary layer and the Euler equations is solved to provide rapid flow simulations. An adjunct approach consistent with the complete coupled state equations is employed to obtain the sensitivities needed to drive a numerical optimization algorithm. Design to target pressure distribution is demonstrated on an RAE 2822 airfoil at transonic speed.

Edwards, S.↗
NASA NTRS1995

The Heat of Formation of HNO

The HNO molecule is of interest in both combustion and atmospheric chemistry. For example, Guadagnini et al. have recently presented ab initio potential energy surfaces for the three lowest lying electronic states of HNO and then used these in examining several chemical reactions that take place in the combustion of nitrogen containing fuels and in the oxidation of atmospheric nitrogen. We have previously studied the ground state potential energy surface (i.e., stationary points along the HNO rev. reaction HON path), vibrational spectrum (using an accurate quartic force field), zero-point energy, and bonding of HNO using coupled-cluster ab initio methods. HNO is also very interesting because of the unique nature of its bonding characteristics. That is, the potential energy surface is very flat along the H-N bonding coordinate thereby giving unusual harmonic and fundamental vibrational frequencies, and the H-N bond energy is rather weak in comparison to other H-N bond energies. In fact, using experimental heats of formation for HO, H, and NO, the H- bond energy is computed to be only 49.9 kcal/ mol (298 K). However, ab initio calculations of isodesmic reaction energies involving HNO, FNO, ClNO, and several other molecules have shown that there is an inconsistency in the experimental heats of formation of the XNO (X=H, F, and Cl) species. Hence the motivation for this study was to determine a very accurate(DELTA)H(sup o)(sub f) value for HNO using state of-the-art ab initio methods. Based on many recent studies it is evident that the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, denoted CCSD(T), in conjunction with large one-particle basis sets should be reliable to better than +0.8 kcal/mol for this quantity. The computational methodology is described in the next section followed by our results and discussion. Conclusions are presented in the final section.

Lee, Timothy J.↗
NASA NTRS1995

The Heat of Formation of HNO

The HNO molecule is of interest in both combustion and atmospheric chemistry. For example, Guadagnini et al. have recently presented ab initio potential energy surfaces for the three lowest lying electronic states of HNO and then used these in examining several chemical reactions that take place in the combustion of nitrogen containing fuels and in the oxidation of atmospheric nitrogen. We have previously studied the ground state potential energy surface (i.e., stationary points along the HNO reversible reaction HON path), vibrational spectrum (using an accurate quartic force field), zero-point energy, and bonding of HNO using coupled-cluster ab initio methods. HNO is also very interesting because of the unique nature of its bonding characteristics. That is, the potential energy surface is very flat along the H-N bonding coordinate thereby giving unusual harmonic and fundamental vibrational frequencies, and the H-N bond energy is rather weak in comparison to other H-N bond energies. In fact, using experimental heats of formation for HNO, H, and NO, the H- bond energy is computed to be only 49.9 kcal/ mol (298 K). However, ab initio calculations of isodesmic reaction energies involving HNO, FNO, ClNO, and several other molecules have shown that there is an inconsistency in the experimental heats of formation of the XNO (X double bond H, F, and Cl) species. Hence the motivation for this study was to determine a very accurate (Delta)H(sub f, sup o) value for HNO using state-of-the-art ab initio methods. Based on many recent studies it is evident that the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, denoted CCSD(T), in conjunction with large one-particle basis sets should be reliable to better than +/- 0.8 kcal/mol for this quantity. The computational methodology is described in the next section followed by our results and discussion. Conclusions are presented in the final section.

Lee, Timothy J.↗
NASA NTRS1983

Computation of viscous flows over airfoils, including separation, with a coupling approach

Viscous incompressible flows over single or multiple airfoils, with or without separation, were computed using an inviscid flow calculation, with modified boundary conditions, and by a method providing calculation and coupling for boundary layers and wakes, within conditions of strong viscous interaction. The inviscid flow is calculated with a method of singularities, the numerics of which were improved by using both source and vortex distributions over profiles, associated with regularity conditions for the fictitious flows inside of the airfoils. The viscous calculation estimates the difference between viscous flow and inviscid interacting flow, with a direct or inverse integral method, laminar or turbulent, with or without reverse flow. The numerical method for coupling determines iteratively the boundary conditions for the inviscid flow. For attached viscous layers regions, an underrelaxation is locally calculated to insure stability. For separated or separating regions, a special semi-inverse algorithm is used. Comparisons with experiments are presented.

Leballeur, J. C.↗
NASA NTRS1986

Solving Nonlinear Coupled Differential Equations

Harmonic balance method developed to obtain approximate steady-state solutions for nonlinear coupled ordinary differential equations. Method usable with transfer matrices commonly used to analyze shaft systems. Solution to nonlinear equation, with periodic forcing function represented as sum of series similar to Fourier series but with form of terms suggested by equation itself.

Mitchell, L.↗
NASA NTRS2017

Norton-Thevenin Receptance Coupling (NTRC) as a Payload Design Tool

The NASA Engineering and Safety Center (NESC) is funding a study to develop an alternate method for performing coupled loads analysis called Norton-Thevenin Receptance Coupling (NTRC). NTRC combines Receptance Coupling (RC), a frequency-domain synthesis method and Norton-Thevenin (NT) theory, an impedance based approach for simulating the interaction between dynamic systems. The goal of developing the NTRC method is to provide a tool that payload developers can use to reduce the conservatism in defining preliminary design loads, assess the impact of design changes between formal load cycles, and to perform trade studies for design optimization with a minimum amount of data required from the launch vehicle (LV) provider. NTRC also has the ability to perform parametric loads analysis where many different design configurations can be evaluated. This will result in cost and schedule benefits to the payload developer that are currently not possible under the standard coupled loads analysis (CLA) flow where typically only 2-3 official load cycles are performed by the LV provider over the life of a payload program. NTRC is not envisioned as a replacement for the official load cycles performed by the LV provider but rather as a means to address the types of design issues faced by the payload developer before and between official load cycles.The presentation provides an overview of the NTRC methodology and discusses how NTRC can be used to replicate the results from a standard LV CLA. The presentation covers the benchmarking that has been performed as part of the NESC study to demonstrate the accuracy of the technique for both frequency and time domain dynamic analyses. Future plans for benchmarking the NTRC approach against CLA results for NASAs Space Launch System (SLS) and commercial launch vehicles are discussed and the role that NTRC is envisioned to play in the payload development cycle.

Structural Dynamics↗
NASA NTRS1990

Design optimization of natural laminar flow fuselages in compressible flow

An optimization method has been developed to design axisymmetric body shapes such as fuselages, nacelles, and external fuel tanks with increased transition Reynolds numbers in subsonic compressible flow. The new design method involves a constraint minimization procedure coupled with analysis of the inviscid and viscous flow regions, and linear stability analysis of the compressible boundary layer. Boundary-layer transition is predicted by a 'hybrid' transition criterion based on Granville's transition criterion and a criterion using linear stability theory coupled with the e(n)-method. A tiptank of a business-jet is used as an example to illustrate that the method can be utilized to design an axisymmetric body shape with extensive natural laminar flow. Boundary layer transition is predicted to occur at a transition Reynolds number of 6.04 x 10 to the 6th on the original tiptank. On the designed body shape, a transition Reynolds number of 7.22 x 10 to the 6th is predicted using compressible linear stability theory coupled with e(n)-method.

Dodbele, Simha S.↗
NASA NTRS1993

Radiation/convection coupling in rocket motor and plume analysis

A method for describing radiation/convection coupling to a flow field analysis was developed for rocket motors and plumes. The three commonly used propellant systems (H2/O2, RP-1/O2, and solid propellants) radiate primarily as: molecular emitters, non-scattering small particles (soot), and scattering larger particles (Al2O3), respectively. For the required solution, the divergence of the radiation heat flux was included in the energy equation, and the local, volume averaged intensity was determined by a solution to the radiative transfer equation. A rigorous solution to this problem is intractable, therefore, solution methods which use the ordinary and improved differential approximation were developed. This radiation model was being incorporated into the FDNS code, a Navier-Stokes flowfield solver for multiphase, turbulent combusting flows.

Saladino, A. J.↗
NASA NTRS1993

Analysis of microstrip dipoles and slots transversely coupled to a microstrip line using the FDTD method

Printed dipole elements and their complement, linear slots, are elementary radiators that have found use in low-profile antenna arrays. Low-profile antenna arrays, in addition to their small size and low weight characteristics, offer the potential advantage of low-cost, high-volume production with easy integration with active integrated circuit components. The design of such arrays requires that the radiation and impedance characteristics of the radiating elements be known. The FDTD (Finite-Difference Time-Domain) method is a general, straight-forward implementation of Maxwell's equations and offers a relatively simple way of analyzing both printed dipole and slot elements. Investigated in this work is the application of the FDTD method to the analysis of printed dipole and slot elements transversely coupled to an infinite transmission line in a multilayered configuration. Such dipole and slot elements may be used in dipole and slot series-fed-type linear arrays, where element offsets and interelement line lengths are used to obtain the desired amplitude distribution and beam direction, respectively. The design of such arrays is achieved using transmission line theory with equivalent circuit models for the radiating elements. In an equivalent circuit model, the dipole represents a shunt impedance to the transmission line, where the impedance is a function of dipole offset, length, and width. Similarly, the slot represents a series impedance to the transmission line. The FDTD method is applied to single dipole and slot elements transversely coupled to an infinite microstrip line using a fixed rectangular grid with Mur's second order absorbing boundary conditions. Frequency-dependent circuit and scattering parameters are obtained by saving desired time-domain quantities and using the Fourier transform. A Gaussian pulse excitation is applied to the microstrip transmission line, where the resulting reflected signal due to the presence of the radiating element is used to determine the equivalent element impedance.

Tulintseff, A. N.↗
NASA NTRS1988

Analysis of coupled cylindrical striplines filled with multilayered dielectrics

A method of analysis for coupled cylindrical striplines filled with multilayered dielectrics is presented that uses a variational technique in the space domain. Coupled-mode analysis is presented for the case of a pair of coupled circular arc strips arbitrarily located between cylindrical ground planes filled with multilayered dielectrics. An even- and odd-mode approach is used for the analysis of shielded cylindrically curved edge-coupled pairs of broad-side parallel strips (broad-side, edge-coupled cylindrical striplines). The effect of environmental changes on an otherwise planar structure is also studied by extending the present analysis to cylindrically warped coupled striplines.

Reddy, C. Jagadeswara↗