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At least 289 records · Page 16

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NASA NTRS1990

Integration of viscous effects into inviscid computational methods

A variety of practical fluid dynamic problems related to the low-speed, high Reynolds number flow over aircraft and ground vehicles fall in a category where some simplified mathematical models become applicable. This provides the fluid dynamicists with a more economical computational tool, compared to the alternative solution of the Navier Stokes equations. The objective was to provide a brief survey of some of the viscous boundary layer solution methods and to propose a method for coupling between the inviscid outer flow and the viscous boundary layer solutions. Results of this survey and details of the viscous/inviscid flow coupling efforts are presented.

Katz, Joseph↗

NASA NTRS1991

Theoretical molecular studies of astrophysical interest

When work under this grant began in 1974 there was a great need for state-to-state collisional excitation rates for interstellar molecules observed by radio astronomers. These were required to interpret observed line intensities in terms of local temperatures and densities, but, owing to lack of experimental or theoretical values, estimates then being used for this purpose ranged over several orders of magnitude. A problem of particular interest was collisional excitation of formaldehyde; Townes and Cheung had suggested that the relative size of different state-to-state rates (propensity rules) was responsible for the anomalous absorption observed for this species. We believed that numerical molecular scattering techniques (in particular the close coupling or coupled channel method) could be used to obtain accurate results, and that these would be computationally feasible since only a few molecular rotational levels are populated at the low temperatures thought to prevail in the observed regions. Such calculations also require detailed knowledge of the intermolecular forces, but we thought that those could also be obtained with sufficient accuracy by theoretical (quantum chemical) techniques. Others, notably Roy Gordon at Harvard, had made progress in solving the molecular scattering equations, generally using semi-empirical intermolecular potentials. Work done under this grant generalized Gordon's scattering code, and introduced the use of theoretical interaction potentials obtained by solving the molecular Schroedinger equation. Earlier work had considered only the excitation of a diatomic molecule by collisions with an atom, and we extended the formalism to include excitation of more general molecular rotors (e.g., H2CO, NH2, and H2O) and also collisions of two rotors (e.g., H2-H2).

Flynn, George↗

NASA NTRS1996

Knowledge Engineering for Preservation and Future use of Institutional Knowledge

This Project has two main thrusts-preservation of special knowledge and its useful representation via computers. NASA is losing the expertise of its engineers and scientists who put together the great missions of the past. We no longer are landing men on the moon. Some of the equipment still used today (such as the RL-10 rocket) was designed decades ago by people who are now retiring. Furthermore, there has been a lack, in some areas of technology, of new projects that overlap with the old and that would have provided opportunities for monitoring by senior engineers of the young ones. We are studying this problem and trying out a couple of methods of soliciting and recording rare knowledge from experts. One method is that of Concept Maps which produces a graphical interface to knowledge even as it helps solicit that knowledge. We arranged for experienced help in this method from John Coffey of the Institute of Human and Machine Technology at the University of West Florida. A second method which we plan to try out in May, is a video-taped review of selected failed missions (e.g., the craft tumbled and blew up). Five senior engineers (most already retired from NASA) will, as a team, analyze available data, illustrating their thought processes as they try to solve the problem of why a space craft failed to complete its mission. The session will be captured in high quality audio and with at least two video cameras. The video can later be used to plan future concept mapping interviews and, in edited form, be a product in itself. Our computer representations of the amassed knowledge may eventually, via the methods of expert systems, be joined with other software being prepared as a suite of tools to aid future engineers designing rocket engines. In addition to representation by multimedia concept maps, we plan to consider linking vast bodies of text (and other media) by hypertexting methods.

Moreman, Douglas↗

NASA NTRS1994

An Accurate Quartic Force Field and Vibrational Frequencies for HNO and DNO

An accurate ab initio quartic force field for HNO has been determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T), in conjunction with the correlation consistent polarized valence triple zeta (cc-pVTZ) basis set. Improved harmonic frequencies were determined with the cc-pVQZ basis set. Fundamental vibrational frequencies were determined using a second-order perturbation theory analysis and also using variational calculations. The N-0 stretch and bending fundamentals are determined well from both vibrational analyses. The H-N stretch, however, is shown to have an unusually large anharmonic correction, and is not well determined using second-order perturbation theory. The H-N fundamental is well determined from the variational calculations, demonstrating the quality of the ab initio quartic force field. The zero-point energy of HNO that should be used in isodesmic reactions is also discussed.

Dateo, Christopher E.↗

NASA NTRS1995

A Correlated Ab Initio Study of Linear Carbon-Chain Radicals C(sub n)H (n=2-7)

Linear carbon-chain radicals C(sub n) H for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2Sigma(+) to 2Pi as the chain is extended. For C4H, the 2Sigma(+) state was found to lie only 72 cm(exp -1) below the 2Pi state in the estimated complete basis set limit for valence correlation. The C2H(-) and C3H(-) anions have also been characterized.

Woon, David E.↗

NASA NTRS1995

A Coupled-Cluster Study of the Molecular Structure, Vibrational Spectrum, and Heats of Formation of XONO2 (X=H, F, Cl)

The equilibrium structures, harmonic vibrational frequencies, dipole moments, and IR intensities of nitric acid, fluorine nitrate, and chlorine nitrate have been investigated by using the singles and doubles coupled cluster method that also includes a perturbational estimate of the effects of connected triple excitations, CCSD(T). A standard triple-zeta double-polarized basis set was utilized. The equilibrium geometries and vibrational spectra of HONO2 and ClONO2 are shown to be in excellent agreement with the available experimental data. The ab initio vibrational spectrum of FONO2 is also shown to be in excellent agreement with experiment. Unlike the FOOF and FON molecules, but similar to the cis- and trans-FONO molecules, FONO2 is shown to possess normal bond distances. The bonding in FONO2 is shown to be more similar to that in ClONO2 than that in HONO2, although there are still significant differences, especially in the partial atomic charges as deduced from Mulliken populations. This causes FONO2 to possess almost no dipole moment, which is very different to both HONO2 and ClONO2. By using large atomic natural orbital basis sets, CCSD(T) energies are computed for four isodesmic reactions in order to determine an accurate heat of formation for FONO2. Our best estimate for DELTA H(raised circle) (sub f,298) is 3.1 plus or minus 2.0 kcal/mol, indicating that the F-ONO2 bond energy is 31.3 kcal/mol.

Lee, Timothy J.↗

NASA NTRS1994

A Coupled-Cluster Study of XON (X=H, F, Cl), and the XON (left and right arrow) XNO Transition States

The XON molecules (X=H, F, and Cl) have been studied using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T), in conjunction with a double polarized triple-zeta basis set. The equilibrium geometries, dipole moments, harmonic vibrational frequencies and infrared intensities have been predicted. The X-O bond distance is shown to be abnormally long for X=F and Cl, and this is attributed to the degree of ionic bonding and the stability of NO(+). Based on Mulliken population analyses, it is shown that there is a significant degree of X(-), ON(+) ionic bonding character for FON and ClON, whereas for HON the ionic character is reduced and best described as H(+), NO(-). The stability of the XON molecule relative to the XNO isomer is shown to increase in the order HON<FON<ClON, although even ClON is 27.0 plus or minus 1.0 kcal/mol (0 K) less stable than ClNO. The XON (left and right arrow) XNO transition states are also investigated. FON and ClON possess the lowest barrier heights to isomerization (7.2 plus or minus 1.0 kcal/mol at 0 K), but these are sufficiently large to suggest that isomerization should not be rapid at low temperatures.

Lee, Timothy↗

NASA NTRS1996

A correlated ab initio study of the X2A1 and A2E states of MgCH3

The X2A1 and A2E states of the MgCH3 radical have been studied with correlation consistent basis sets and the coupled cluster method RCCSD(T) in order to compare with two recent experimental efforts [M. A. Anderson and L. M. Ziurys, Astrophys. J. 452, L157 (1995); R. Rubino, J. M. Williamson, and T. A. Miller, J. Chem. Phys. 103, 5964 (1995)]. The best computed values [RCCSD(T)/cc-pCVTZ] for the X2A1 state are (experimental results in parentheses): Ae = 160.433 GHz, Be = 10.948 GHz (B0 = 11.008 GHz), and Mue = 1.011 D. The Mg-CH3 bond is weak, 26.3 kcal/mol. Values for the A2E state are Ae = 154.648 GHz (A0 = 149.666 GHz), Be = 10.87 GHz (B0 = 10.932 GHz), and Mue = 1.022 D. The excitation energy (Te) for the A2E <-- X2A1 transition is 19 999 cm-1 (T00 = 20 030 cm-1). A brief discussion of bonding trends in Mg-containing radials is included.

Non-NASA Center↗

NASA NTRS1995

A correlated ab initio study of linear carbon-chain radicals CnH (n = 2-7)

Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2 sigma+ to 2 pi as the chain is extended. For C4H, the 2 sigma+ state was found to lie only 72 cm-1 below the 2 pi state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.

NASA Discipline Exobiology↗

NASA NTRS2005

Reliable Spectroscopic Constants for CCH-, NH2- and Their Isotopomers from an Accurate Potential Energy Function

Accurate quartic force fields have been determined for the CCH- and NH2- molecular anions using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T). Very large one-particle basis sets have been used including diffuse functions and up through g-type functions. Correlation of the nitrogen and carbon core electrons has been included, as well as other "small" effects, such as the diagonal Born-Oppenheimer correction, and basis set extrapolation, and corrections for higher-order correlation effects and scalar relativistic effects. Fundamental vibrational frequencies have been computed using standard second-order perturbation theory as well as variational methods. Comparison with the available experimental data is presented and discussed. The implications of our research for the astronomical observation of molecular anions will be discussed.

Lee, Timothy J.↗

NASA NTRS2006

Studies of acoustic-electric feed-throughs for power transmission through structures

There are numerous engineering design problems where the use of wires to transfer power and communicate data thru the walls of a structure is prohibitive or significantly difficult that it may require a complex design. Using physical feedthroughs in such systems may make them susceptible to leakage of chemicals or gasses, loss of pressure or vacuum, as well as difficulties in providing adequate thermal or electrical insulation. Moreover, feeding wires thru a wall of a structure reduces the strength of the structure and makes the structure prone to cracking due to fatigue that can result from cyclic loading and stress concentrations. One area that has already been identified to require a wireless alternative to electrical feedthroughs is the container of the Mars Sample Return Mission, which will need wireless sensors to sense a pressure leak and to avoid potential contamination. The idea of using elastic or acoustic waves to transfer power was suggested recently by [Y. Hu, et al., July 2003]. This system allows for the avoidance of cabling or wiring. The technology is applicable to the transfer of power for actuation, sensing and other tasks inside any sealed container or vacuum/pressure vessel. An alternative approach to the modeling presented previously [Sherrit et a., 2005] used network analysis to solve the same problem in a clear and expandable manner. Experimental tests on three different designs of these devices were performed. The three designs used different methods of coupling the piezoelectric element to the wall. In the first test the piezoelectric material was bolted using a backing structure. In the second test the piezoelectric was clamped after the application of grease and finally the piezoelectric element was attached using a conductive epoxy. The mechanical clamp with grease produced the highest measured efficiency of 53% however this design was the least practical from a fabrication viewpoint. The power transfer efficiency of conductive epoxy joint was 40% and the stress bolts (12%).

ultrasonics↗

NASA NTRS1991

Method of vibration isolating an aircraft engine

A method for coupling an engine to a support frame for mounting to a fuselage of an aircraft using a three point vibration isolating mounting system in which the load reactive forces at each mounting point are statically and dynamically determined. A first vibration isolating mount pivotably couples a first end of an elongated support beam to a stator portion of an engine with the pivoting action of the vibration mount being oriented such that it is pivotable about a line parallel to a center line of the engine. An aft end of the supporting frame is coupled to the engine through an additional pair of vibration isolating mounts with the mounts being oriented such that they are pivotable about a circumference of the engine. The aft mounts are symmetrically spaced to each side of the supporting frame by 45 degrees. The relative orientation between the front mount and the pair of rear mounts is such that only the rear mounts provide load reactive forces parallel to the engine center line, in support of the engine to the aircraft against thrust forces. The forward mount is oriented so as to provide only radial forces to the engine and some lifting forces to maintain the engine in position adjacent a fuselage. Since each mount is connected to provide specific forces to support the engine, forces required of each mount are statically and dynamically determinable.

Bender, Stanley I.↗

NASA NTRS2007

Methods and systems for advanced spaceport information management

Advanced spaceport information management methods and systems are disclosed. In one embodiment, a method includes coupling a test system to the payload and transmitting one or more test signals that emulate an anticipated condition from the test system to the payload. One or more responsive signals are received from the payload into the test system and are analyzed to determine whether one or more of the responsive signals comprises an anomalous signal. At least one of the steps of transmitting, receiving, analyzing and determining includes transmitting at least one of the test signals and the responsive signals via a communications link from a payload processing facility to a remotely located facility. In one particular embodiment, the communications link is an Internet link from a payload processing facility to a remotely located facility (e.g. a launch facility, university, etc.).

Fussell, Ronald M.↗

NASA NTRS2007

Methods and Systems for Advanced Spaceport Information Management

Fussell, Ronald M.↗

NASA NTRS2006

Radiation Characteristics of Reflectarray Antennas: Methodology and Applications to Dual Configurations

Reflectarrays combines key features of large reflectors and phased array elements to generate a collimated beam as required in high gain antennas. In reflectarrays, a large flat reflecting surface with many resonant patch elements is illuminated by a feed (or by a feed/subreflector in dual reflector configuration). In many space applications, reflectarrays applications can be advantageous because their large surface can be folded or rolled as a part of spacecraft payload before being deployed. Consequently, a reflectarray can significantly reduce both volume and mass requirements in space deployment. To optimize reflectarray antenna performance, a phase correction mechanism must be applied to its individual array elements some of which are well documented in the literatures. In this study, we attempt to extend analytical techniques in reflector analysis to reflectarrays by introducing a number of approaches to estimate the reflectarray antenna performance independent of its phase compensation mechanism. In one approach, a Physical Optics (PO) current will be assigned to the surface of individual reflectarray elements upon which a phase correction will be applied. In the second approach, a transmit/receive (TX/RX) radiation characteristics will be assigned to individual reflectarray elements from which coupling coefficients will be calculated and assigned as the excitation coefficient of individual elements. PO approach is modeled in the UCLA reflector code while coupling (TX/RX) method is implemented in both UCLA code as well as TICRA (GRASP) software. Results are presented for single and dual configurations with the main reflector as a reflectarray. The approach described is used to design a 3-m Cassegrain offset-fed configuration for dual X/Ka-bands application.

reflectors↗

NASA NTRS2011

Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C3H3(+)

High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C H + molecular cation, referred to as c-C H + and I-C H +. Specifically the 33 3333 singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-particle basis set limit and corrections for scalar relativity and core correlation have been included. The QFFs have been used to compute highly accurate fundamental vibrational frequencies and other spectroscopic constants using both vibrational 2nd-order perturbation theory and variational methods to solve the nuclear Schroedinger equation. Agreement between our best computed fundamental vibrational frequencies and recent infrared photodissociation experiments is reasonable for most bands, but there are a few exceptions. Possible sources for the discrepancies are discussed. We determine the energy difference between the cyclic and linear forms of C H +, 33 obtaining 27.9 kcal/mol at 0 K, which should be the most reliable available. It is expected that the fundamental vibrational frequencies and spectroscopic constants presented here for c-C H + 33 and I-C H + are the most reliable available for the free gas-phase species and it is hoped that 33 these will be useful in the assignment of future high-resolution laboratory experiments or astronomical observations.

Huang, Xinchuan↗

NASA NTRS2011

Large Ka-Band Slot Array for Digital Beam-Forming Applications

This work describes the development of a large Ka Band Slot Array for the Glacier and Land Ice Surface Topography Interferometer (GLISTIN), a proposed spaceborne interferometric synthetic aperture radar for topographic mapping of ice sheets and glaciers. GLISTIN will collect ice topography measurement data over a wide swath with sub-seasonal repeat intervals using a Ka-band digitally beamformed antenna. For technology demonstration purpose a receive array of size 1x1 m, consisting of 160x160 radiating elements, was developed. The array is divided into 16 sticks, each stick consisting of 160x10 radiating elements, whose outputs are combined to produce 16 digital beams. A transmit array stick was also developed. The antenna arrays were designed using Elliott's design equations with the use of an infinite-array mutual-coupling model. A Floquet wave model was used to account for external coupling between radiating slots. Because of the use of uniform amplitude and phase distribution, the infinite array model yielded identical values for all radiating elements but for alternating offsets, and identical coupling elements but for alternating positive and negative tilts. Waveguide-fed slot arrays are finding many applications in radar, remote sensing, and communications applications because of their desirable properties such as low mass, low volume, and ease of design, manufacture, and deployability. Although waveguide-fed slot arrays have been designed, built, and tested in the past, this work represents several advances to the state of the art. The use of the infinite array model for the radiating slots yielded a simple design process for radiating and coupling slots. Method of moments solution to the integral equations for alternating offset radiating slots in an infinite array environment was developed and validated using the commercial finite element code HFSS. For the analysis purpose, a method of moments code was developed for an infinite array of subarrays. Overall the 1x1 m array was found to be successful in meeting the objectives of the GLISTIN demonstration antenna, especially with respect to the 0.042deg, 1/10th of the beamwidth of each stick, relative beam alignment between sticks.

Rengarajan, Sembiam↗

NASA NTRS2012

Accurate ab initio Quartic Force Fields of Cyclic and Bent HC2N Isomers

Highly correlated ab initio quartic force field (QFFs) are used to calculate the equilibrium structures and predict the spectroscopic parameters of three HC2N isomers. Specifically, the ground state quasilinear triplet and the lowest cyclic and bent singlet isomers are included in the present study. Extensive treatment of correlation effects were included using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, denoted CCSD(T). Dunning s correlation-consistent basis sets cc-pVXZ, X=3,4,5, were used, and a three-point formula for extrapolation to the one-particle basis set limit was used. Core-correlation and scalar relativistic corrections were also included to yield highly accurate QFFs. The QFFs were used together with second-order perturbation theory (with proper treatment of Fermi resonances) and variational methods to solve the nuclear Schr dinger equation. The quasilinear nature of the triplet isomer is problematic, and it is concluded that a QFF is not adequate to describe properly all of the fundamental vibrational frequencies and spectroscopic constants (though some constants not dependent on the bending motion are well reproduced by perturbation theory). On the other hand, this procedure (a QFF together with either perturbation theory or variational methods) leads to highly accurate fundamental vibrational frequencies and spectroscopic constants for the cyclic and bent singlet isomers of HC2N. All three isomers possess significant dipole moments, 3.05D, 3.06D, and 1.71D, for the quasilinear triplet, the cyclic singlet, and the bent singlet isomers, respectively. It is concluded that the spectroscopic constants determined for the cyclic and bent singlet isomers are the most accurate available, and it is hoped that these will be useful in the interpretation of high-resolution astronomical observations or laboratory experiments.

Inostroza, Natalia↗