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At least 271 records · Page 15

Infrared spectra of molecules and materials of astrophysical interest

The Raman spectra of gaseous, liquid and solid, and infrared spectra of gaseous and solid isopropylamine-d sub 0 and -d sub 2 was investigated between 4000 and 50 cm superscript -1. Differences between the spectrum of the solid phase and that of the fluid phases were interpreted in terms of an equilibrium between low energy s-trans and high energy gauche conformers, and a complete vibrational assignment was proposed for the s-trans conformer. The far infrared spectra of the gaseous compounds contained bands due to the asymmetric amino and coupled methyl torsions; the assignment of these bands was aided by observation of a number of two quantum transitions for each vibrational mode. The asymmetric potential functions were calculated, which resulted in values for the enthalpy differences between conformers in the gaseous phase of 446 and 523 callmole for the sub 0 -d and -d sub 2 compounds, respectively. The methyl torsional potential function of isopropylamine-d sub 0 was calculated which led to a value for the barrier height to internal rotation of the methyl rotors of 4.23 + or - 0.06 kcal/mole. Values for the ideal gas thermodynamic functions were calculated over a range of temperatures.

Durig, J. R.↗

Ames interactive molecular model building system - A 3-D computer modelling system applied to the study of the origin of life

The investigation of specific interactions among biological molecules must take into consideration the stereochemistry of the structures. Thus, models of the molecules are essential for describing the spatial organization of potentially interacting groups, and estimations of conformation are required for a description of spatial organization. Both the function of visualizing molecules, and that of estimating conformation through calculations of energy, are part of the molecular modeling system described in the present paper. The potential uses of the system in investigating some aspects of the origin of life rest on the assumption that translation of conformation from genetic elements to catalytic elements would have been required for the development of the first replicating systems subject to the process of biological evolution.

Coeckelenbergh, Y.↗

Evaluation of the effects of a freeze/thaw environment on cellular glass

Using the evaluation criteria of water vapor permeability and conformability, a protective butylrubber/silicone conformal coating system was selected for use on Foamglas substrates in a freeze/thaw environment. The selection of a specific freeze/thaw cycle which closely models field conditions is discussed. A sampling plan is described which allows independent evaluation of the effects of conformal coatings, cycle number and location within the environmental chamber. The results of visual examination, measurement of density, modulus of rupture and Young's modulus are reported. Based upon statistical evaluation of the experimental results, it is concluded that no degradation in mechanical properties of either coated or uncoated Foamglas occurred within the duration of the test (53 freeze/thaw cycles).

Frickland, P.↗

Improved design of subcritical and supercritical cascades using complex characteristics and boundary layer correction

The method of complex characteristics and hodograph transformation for the design of shockless airfoils was extended to design supercritical cascades with high solidities and large inlet angles. This capability was achieved by introducing a conformal mapping of the hodograph domain onto an ellipse and expanding the solution in terms of Tchebycheff polynomials. A computer code was developd based on this idea. A number of airfoils designed with the code are presented. Various supercritical and subcritical compressor, turbine and propeller sections are shown. The lag-entrainment method for the calculation of a turbulent boundary layer was incorporated to the inviscid design code. The results of this calculation are shown for the airfoils described. The elliptic conformal transformation developed to map the hodograph domain onto an ellipse can be used to generate a conformal grid in the physical domain of a cascade of airfoils with open trailing edges with a single transformation. A grid generated with this transformation is shown for the Korn airfoil.

Sanz, J. M.↗

Numerical grid generation; Proceedings of the Symposium on Numerical Generation of Curvilinear Coordinate Systems and Their Use in the Numerical Solution of Partial Differential Equations, Nashville, TN, April 13-16, 1982

General curvilinear coordinate systems are considered along with the error induced by coordinate systems, basic differential models for coordinate generation, elliptic grid generation, conformal grid generation, algebraic grid generation, orthogonal grid generation, patched coordinate systems, and solid mechanics applications of boundary fitted coordinate systems. Attention is given to coordinate system control and adaptive meshes, the application of body conforming curvilinear grids for finite difference solution of external flow, the use of solution adaptive grids in solving partial differential equations, adaptive gridding for finite difference solutions to heat and mass transfer problems, and the application of curvilinear coordinate generation techniques to the computation of internal flows. Other topics explored are related to the solution of nonlinear water wave problems using boundary-fitted coordinate systems, the numerical modeling of estuarine hydrodynamics on a boundary-fitted coordinate system, and conformal grid generation for multielement airfoils.

Thompson, J. F.↗

Improved design of subcritical and supercritical cascades using complex characteristics and boundary-layer correction

The method of complex characteristics and hodograph transformation for the design of shockless airfoils was extended to design supercritical cascades with high solidities and large inlet angles. This capability was achieved by introducing a conformal mapping of the hodograph domain onto an ellipse and expanding the solution in terms of Tchebycheff polynomials. A computer code was developed based on this idea. A number of airfoils designed with the code are presented. Various supercritical and subcritical compressor, turbine and propeller sections are shown. The lag-entrainment method for the calculation of a turbulent boundary layer was incorporated to the inviscid design code. The results of this calculation are shown for the airfoils described. The elliptic conformal transformation developed to map the hodograph domain onto an ellipse can be used to generate a conformal grid in the physical domain of a cascade of airfoils with open trailing edges with a single transformation. A grid generated with this transformation is shown for the Korn airfoil. Previously announced in STAR as N83-24474

Sanz, J. M.↗

Base pairing and base mis-pairing in nucleic acids

In recent years we have learned that DNA is conformationally active. It can exist in a number of different stable conformations including both right-handed and left-handed forms. Using single crystal X-ray diffraction analysis we are able to discover not only additional conformations of the nucleic acids but also different types of hydrogen bonded base-base interactions. Although Watson-Crick base pairings are the predominant type of interaction in double helical DNA, they are not the only types. Recently, we have been able to examine mismatching of guanine-thymine base pairs in left-handed Z-DNA at atomic resolution (1A). A minimum amount of distortion of the sugar phosphate backbone is found in the G x T pairing in which the bases are held together by two hydrogen bonds in the wobble pairing interaction. Because of the high resolution of the analysis we can visualize water molecules which fill in to accommodate the other hydrogen bonding positions in the bases which are not used in the base-base interactions. Studies on other DNA oligomers have revealed that other types of non-Watson-Crick hydrogen bonding interactions can occur. In the structure of a DNA octamer with the sequence d(GCGTACGC) complexed to an antibiotic triostin A, it was found that the two central AT base pairs are held together by Hoogsteen rather than Watson-Crick base pairs. Similarly, the G x C base pairs at the ends are also Hoogsteen rather than Watson-Crick pairing. Hoogsteen base pairs make a modified helix which is distinct from the Watson-Crick double helix.

Wang, A. H. J.↗

Application of NCOREL to conical multi-finned and multi-faceted configurations

A more versatile analytic conformal mapping approach for grid generation is implemented in a full potential supersonic flow code (NCOREL). Configurations such as multi-finned bodies and wings with vertical tails cannot be treated using a single conformal mapping transformation for grid generation. Instead, a series of analytic conformal mappings are used in progression to generate grids that are capable of resolving the complex multiple shock flow fields that exist about these configurations. Aplications of the grid generation techniques are presented for a variety of cross sections along with their conical full potential flow solutions.

Siclari, M. J.↗

Landsat Thematic Mapper geodetic accuracy - Implications for geocoded map compatibility

The geodetic accuracy and geometric fidelity of corrected thematic mapper (TM) imagery are evaluated. The positional accuracy requirements for the TM are for a single band to within 0.5 pixels of true earth-surface locations at any point over 90 percent of the image and for interband registration to within 0.3 pixel tolerance over 90 percent of the data. Landsat 4 and 5 TM data are analyzed to investigate: (1) single band geometric integrity, (2) 30 m resolution interband registration; (3) image to image conformity; (4) image to ground conformity; and (5) image projective geometry conformity to a mapped earth geometry. The procedures used to study these characteristics are described. The data reveal that Landsat TM digital data met or exceed map accuracy standards for horizontal control.

Bryant, N. A.↗

Ada/POSIX binding: A focused Ada investigation

NASA is seeking an operating system interface definition (OSID) for the Space Station Program (SSP) in order to take advantage of the commercial off-the-shelf (COTS) products available today and the many that are expected in the future. NASA would also like to avoid the reliance on any one source for operating systems, information system, communication system, or instruction set architecture. The use of the Portable Operating System Interface for Computer Environments (POSIX) is examined as a possible solution to this problem. Since Ada is already the language of choice for SSP, the question of an Ada/POSIX binding is addressed. The intent of the binding is to provide access to the POSIX standard operation system (OS) interface and environment, by which application portability of Ada applications will be supported at the source code level. A guiding principle of Ada/POSIX binding development is a clear conformance of the Ada interface with the functional definition of POSIX. The interface is intended to be used by both application developers and system implementors. The objective is to provide a standard that allows a strictly conforming application source program that can be compiled to execute on any conforming implementation. Special emphasis is placed on first providing those functions and facilities that are needed in a wide variety of commercial applications

Legrand, Sue↗

Image remapping strategies applied as protheses for the visually impaired

Maculopathy and retinitis pigmentosa (rp) are two vision defects which render the afflicted person with impaired ability to read and recognize visual patterns. For some time there has been interest and work on the use of image remapping techniques to provide a visual aid for individuals with these impairments. The basic concept is to remap an image according to some mathematical transformation such that the image is warped around a maculopathic defect (scotoma) or within the rp foveal region of retinal sensitivity. NASA/JSC has been pursuing this research using angle invariant transformations with testing of the resulting remapping using subjects and facilities of the University of Houston, College of Optometry. Testing is facilitated by use of a hardware device, the Programmable Remapper, to provide the remapping of video images. This report presents the results of studies of alternative remapping transformations with the objective of improving subject reading rates and pattern recognition. In particular a form of conformal transformation was developed which provides for a smooth warping of an image around a scotoma. In such a case it is shown that distortion of characters and lines of characters is minimized which should lead to enhanced character recognition. In addition studies were made of alternative transformations which, although not conformal, provide for similar low character distortion remapping. A second, non-conformal transformation was studied for remapping of images to aid rp impairments. In this case a transformation was investigated which allows remapping of a vision field into a circular area representing the foveal retina region. The size and spatial representation of the image are selectable. It is shown that parametric adjustments allow for a wide variation of how a visual field is presented to the sensitive retina. This study also presents some preliminary considerations of how a prosthetic device could be implemented in a practical sense, vis-a-vis, size, weight and portability.

Johnson, Curtis D.↗

Application of statistical process control and process capability analysis procedures in orbiter processing activities at the Kennedy Space Center

Successful ground processing at KSC requires that flight hardware and ground support equipment conform to specifications at tens of thousands of checkpoints. Knowledge of conformance is an essential requirement for launch. That knowledge of conformance at every requisite point does not, however, enable identification of past problems with equipment, or potential problem areas. This paper describes how the introduction of Statistical Process Control and Process Capability Analysis identification procedures into existing shuttle processing procedures can enable identification of potential problem areas and candidates for improvements to increase processing performance measures. Results of a case study describing application of the analysis procedures to Thermal Protection System processing are used to illustrate the benefits of the approaches described in the paper.

Safford, Robert R.↗

CAPTIONALS: A computer aided testing environment for the verification and validation of communication protocols

This paper covers the verification and protocol validation for distributed computer and communication systems using a computer aided testing approach. Validation and verification make up the so-called process of conformance testing. Protocol applications which pass conformance testing are then checked to see whether they can operate together. This is referred to as interoperability testing. A new comprehensive approach to protocol testing is presented which address: (1) modeling for inter-layer representation for compatibility between conformance and interoperability testing; (2) computational improvement to current testing methods by using the proposed model inclusive of formulation of new qualitative and quantitative measures and time-dependent behavior; (3) analysis and evaluation of protocol behavior for interactive testing without extensive simulation.

Feng, C.↗

Early Events in the Folding of an Amphipathic Peptide A Multi- Nanosecond Molecular Dynamics Study

Folding of the capped LQQLLQQLLQL peptide is investigated at the water-hexane interface by molecular dynamics simulations over 161.5 nanoseconds. Initially placed in the aqueous phase as a beta-strand, the peptide rapidly adsorbs to the interface, where it adopts an amphipathic conformation. The marginal presence of non-amphipathic structures throughout the complete trajectory indicate- that the corresponding conformations are strongly disfavored at the interface. It is further suggestive that folding in an interfacial environment proceeds through a pathway of successive amphipathic intermediates. The energetic and entropic penalties involved in the conformational changes along this pathway markedly increase the folding time-scales of LQQLLQQLLQL, explaining why the alpha-helix, the hypothesized lowest free energy structure for a sequence with a hydrophobic periodicity of 3.6, has not been reached yet. The formation of a type I beta-turn at the end of the simulation confirms the importance of such motifs as initiation sites allowing the peptide to coalesce towards a secondary structure.

Chipot, Christophe↗

Comparison of Oxygen Gauche Effects in Poly(Oxyethylene) and Poly(ethylene terephtylene) Based on Quantum Chemistry Calculations

The so-called oxygen gauche effect in poly(oxyethylene) (POE) and its model molecules such as 1,2-dimethoxyethane (DME) and diglyme (CH3OC2H4OC2H4OCH3) is manifested in the preference for gauche C-C bond conformations over trans. This has also been observed for poly(ethylene terephthalate) (PET). Our previous quantum chemistry calculations demonstrated that the large C-C gauche population in DME is due, in part, to a low-lying tg +/- g+ conformer that exhibits a substantial 1,5 CH ... O attraction. New calculations will be described that demonstrate the accuracy of the original quantum chemistry calculations. In addition, an extension of this work to model molecules for PET will be presented. It is seen that the C-C gauche preference is much stronger in 1,2 diacetoxyethane than in DME. In addition, there exist low-lying tg +/- g+/- and g+/-g+/-g+/- conformers that exhibit 1,5 CH ... O attractions involving the carbonyl oxygens. It is expected that the -O-C-C-O- torsional properties will be quite different in these two polymers. The quantum chemistry results are used to parameterize rotational isomeric states models (RIS) and force fields for molecular dynamics simulations of these polymers.

Jaffe, Richard↗

Newly Enacted Intent Changes to ADS-B MASPS: Emphasis on Operations, Compatibility, and Integrity

Significant changes to the intent reporting structure in the Minimum Aviation System Performance Standards (MASPS) for Automatic Dependent Surveillance Broadcast (ADS-B) have recently been approved by RTCA Special Committee 186. The re-structured intent formats incorporate two major changes to the current MASPS (DO-242): addition of a Target State (TS) report that provides information on the horizontal and vertical targets for the current flight segment and replacement of the current Trajectory Change Point (TCP) and TCP+1 reports with Trajectory Change (TC) reports. TC reports include expanded information about TCPs and their connecting flight segments, in addition to making provisions for trajectory conformance elements. New intent elements are designed to accommodate a greater range of intent information, better reflect operational use and capabilities of existing and future aircraft avionics, and aid trajectory synthesis and conformance monitoring systems. These elements are expected to benefit near-term and future Air Traffic Management (ATM) applications, including separation assurance, local traffic flow management, and conformance monitoring. The current MASPS revision (DO-242A) implements those intent elements that are supported by current avionics standards and data buses. Additional elements are provisioned for inclusion in future MASPS revisions (beyond DO-242A) as avionics systems are evolved.

Barhydt, Richard↗

A Sensitive VLA Search for Small-Scale Glycine Emission Toward OMC-1

We have conducted a deep Q-band (lambda-7 mm) search with the Very Large Array (VLA) toward OMC-1 for the lowest energy conformation (conformer I) of glycine (NH2CH2COOH) in four rotational transitions: the 6(sub 15)- 5(sub 14), 6(sub 24)-5(sub 23), 7(sub 17- 6(sub 16), and 7(sub 07)-6(sub 06). Our VLA observations sample the smallest-scale structures to date in the search for glycine toward OMC-1. No glycine emission features were detected. Thus if glycine exists in OMC-1, either it is below our detection limit, or it is more spatially extended than other large molecules in this source, or it is primarily in its high energy form (conformer II). Our VLA glycine fractional abundance limits in OMC-1 are comparable to those determined from previous IRAM 30m measurements -- somewhat better or worse depending on the specific source model -- and the entire approximately 1 foot primary beam of the VLA was searched while sensitive to an areal spatial scale approximately 150 times smaller than the 24 inch beam of the IRAM single-element telescope. In the course of this work, we detected and imaged the 4(sub 14)-3(sub 13) A and E transitions of methyl formate (HCOOCH3) and also the 2(sub 02) - 1(sub 01) transition of formic acid (HCOOH). Since formic acid is a possible precursor to glycine, our glycine limits and formic acid results provide a constraint on this potential formation chemistry route for glycine in OMC-1.

Hollis, J. M.↗

A semiempirical study of the optimized ground and excited state potential energy surfaces of retinal and its protonated Schiff base

The electronic ground and first excited states of retinal and its Schiff base are optimized for the first time using the semiempirical AM1 Hamiltonian. The barrier for rotation about the C(11)-C(12) double bond is characterized by variation of both the twist angle delta(C(10)-C(11)-C(12)-C(13)) and the bond length d(C(11)-C(12)). The potential energy surface is obtained by varying these two parameters. The calculated ground state rotational barrier is equal to 15.6 kcal/mol for retinal and 20.5 kcal/mol for its Schiff base. The all-trans conformation is more stable by 3.7 kcal/mol than the 11-cis geometry. For the first excited state, S(1,) the 90 degrees twisted geometry represents a saddle point for retinal with the rotational barrier of 14.6 kcal/mol. In contrast, this conformation is an energy minimum for the Schiff base. It can be easily reached at room temperature from the planar minima since it is separated from them by a barrier of only 0.6 kcal/mol. The 90 degrees minimum conformation is more stable than the all-trans by 8.6 kcal/mol. We are thus able to present a reaction path on the S(1) surface of the retinal Schiff base with an almost barrier-less geometrical relaxation into a twisted minimum geometry, as observed experimentally. The character of the ground and first excited singlet states underscores the need for the inclusion of double excitations in the calculations.

Retinaldehyde/chemistry↗