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NASA NTRS1996

High Resolution UV Spectroscopy of H2 and N2 Applied to Observations of the Planets by Spacecraft

The next generation of high resolution UV imaging spacecraft are being prepared for studying the airglow and aurora of the Earth, the other terrestrial planets and the Jovian planets. To keep pace with these technological improvements we have developed a laboratory program to provide electron impact collision cross sections of the major molecular planetary gases (H2, N2, CO2, O2, and CO). Spectra under optically thin conditions have been measured with a high resolution (lambda/delta(lambda) = 50000) UV spectrometer in tandem with electron impact collision chamber. High resolution spectra of the Lyman and Wemer band systems of H2 have been obtained and modeled. Synthetic spectral intensities based on the J-dependent transition probabilities that include ro-vibronic perturbations are in very good agreement with experimental intensities. The kinetic energy distribution of H(2p,3p) atoms resulting from electron impact dissociation of H2 has been measured. The distribution is based on the first measurement of the H Lyman-alpha (H L(alpha)) and H Lyman-beta (H L(beta)) emission line Doppler profiles. Electron impact dissociation of H2 is believed to be one of the major mechanisms leading to the observed wide profile of H L-alpha from Jupiter aurora by the Hubble Space Telescope (HST). Analysis of the deconvolved line profile of H L-alpha reveals the existence of a narrow line peak (40 mA FWHM) and a broad pedestal base (240 mA FWHM). The band strengths of the electron excited N2 (C(sup 3) Pi(sub(upsilon) - B(sup 3)Pi(sub g)) second positive system have been measured in the middle ultraviolet. We report a quantitative measurement of the predissociation fraction 0.15 +/- 01(sup .045, sub .01) at 300 K in the N2 c'(sub )4 (1)sigma(sup +, sub g) - x(1)sigma(sup +, sub g)(00) band, with an experimental determination of rotational line strengths to be used to understand N2 EUV emission from Titan, Triton and the Earth.

Ajello, J.↗

NASA NTRS1999

Fluorescence Studies of Protein Crystallization Interactions

We are investigating protein-protein interactions in under- and over-saturated crystallization solution conditions using fluorescence methods. The use of fluorescence requires fluorescent derivatives where the probe does not markedly affect the crystal packing. A number of chicken egg white lysozyme (CEWL) derivatives have been prepared, with the probes covalently attached to one of two different sites on the protein molecule; the side chain carboxyl of ASP 101, within the active site cleft, and the N-terminal amine. The ASP 101 derivatives crystallize while the N-terminal amine derivatives do not. However, the N-terminal amine is part of the contact region between adjacent 43 helix chains, and blocking this site does would not interfere with formation of these structures in solution. Preliminary FRET data have been obtained at pH 4.6, 0.1M NaAc buffer, at 5 and 7% NaCl, 4 C, using the N-terminal bound pyrene acetic acid (PAA, Ex 340 nm, Em 376 nm) and ASP 101 bound Lucifer Yellow (LY, Ex 425 nm, Em 525 nm) probe combination. The corresponding Csat values are 0.471 and 0.362 mg/ml (approximately 3.3 and approximately 2.5 x 10 (exp 5) M respectively), and all experiments were carried out at approximately Csat or lower total protein concentration. The data at both salt concentrations show a consistent trend of decreasing fluorescence yield of the donor species (PAA) with increasing total protein concentration. This decrease is apparently more pronounced at 7% NaCl, consistent with the expected increased intermolecular interactions at higher salt concentrations (reflected in the lower solubility). The estimated average distance between protein molecules at 5 x 10 (exp 6) M is approximately 70 nm, well beyond the range where any FRET can be expected. The calculated RO, where 50% of the donor energy is transferred to the acceptor, for the PAA-CEWL * LY-CEWL system is 3.28 nm, based upon a PAA-CEWL quantum efficiency of 0.41.

Pusey, Marc L.↗

NASA NTRS1999

A New View of the Origin of the Solar Wind

This paper uses white-light measurements made by the SOHO LASCO coronagraph and HAO Mauna Loa Mk III K-coronameter to illustrate the new view of solar wind structure deduced originally from radio occultation measurements. It is shown that the density profile closest to the Sun at 1.15 Ro, representing the imprint of the Sun, is carried essentially radially into interplanetary space by small-scale raylike structures that permeate the solar corona and which have only been observed by radio occultation measurements. The only exception is the small volume of interplanetary space occupied by the heliospheric plasma sheet that evolves from coronal streamers within a few solar radii of the Sun. The radial preservation of the density profile also implies that a significant fraction of field lines which extend into interplanetary space originate from the quiet Sun, and are indistinguishable in character from those emanating from polar coronal holes. The white-light measurements dispel the long-held belief that the boundaries of polar coronal holes diverge significantly, and further support the view originally proposed that the fast solar wind originates from the quiet Sun as well as polar coronal holes.

Woo, Richard↗

NASA NTRS1996

Far-Infrared Water Emissions from Magnetohydrodynamic Shock Waves

Nondissociative, magnetohydrodynamic, C-type shock waves are expected to be a prodigious source of far-infrared water emissions in dense interstellar regions. We have constructed a model to calculate the farinfrared H20 line spectra that emerge from such shocks. Using the best estimates currently available for the radiative cooling rate and the degree of ion-neutral coupling within the shocked gas, we modeled the temperature structure of MHD shocks using standard methods in which the charged and neutral particles are treated separately as two weakly coupled, interpenetrating fluids. Then we solved the equations of statistical equilibrium to find the populations of the lowest 179 and 170 rotational states of ortho- and para-H2O We have completed an extensive parameter study to determine the emergent H2O line luminosities as a function of preshock density in the range n(H2) equals 10(exp 4) - 10(sup 6.5)/cc and shock velocity in the range upsilon(sub s) = 5 - 40 km/ s. We find that numerous rotational transitions of water are potentially observable using the Infrared Space Observatory and the Submillimeter Wave Astronomy Satellite and may be used as diagnostics of the shocked gas. We have also computed the rotational and ro-vibrational emissions expected from H2, CO, and OH, and we discuss how complementary observations of such emissions may be used to further constrain the shock conditions. In common with previous studies, we come close to matching the observed H2, and high-J CO emissions from the Orion-KL star-forming region on the basis of a single shock model. We present our predictions for the strengths of H2O line emission from the Orion shock, and we show how our results may be scaled to other regions where molecular shocks are likely to be present.

Kaufman, Michael J.↗

NASA NTRS1997

The Wardle Instability in Interstellar Shocks: Gas Temperture and Line Emission - 2

We have modeled the gas temperature structure in unstable C-type shocks and obtained predictions for the resultant CO and H2 rotational line emissions, using numerical simulations of the Wardle instability. Our model for the thermal balance of the gas includes ion-neutral frictional heating; compressional heating; radiative cooling due to rotational and ro-vibrational transitions of the molecules CO, H2O, and H2; and gas-grain collisional cooling. We obtained results for the gas temperature distribution in-and H2 and CO line emission from-shocks of neutral Alfvenic Mach number 10 and velocity 20 or 40 km/ s in which the Wardle instability has saturated. Both two- and three-dimensional simulations were carried out for shocks in which the preshock magnetic field is perpendicular to the shock propagation direction, and a two-dimensional simulation was carried out for the case in which the magnetic field is obliquely oriented with respect to the shock propagation direction. Although the Wardle instability profoundly affects the density structure behind C-type shocks, most of the shock-excited molecular line emission is generated upstream of the region where the strongest effects of the instability are felt. Thus the Wardle instability has a relatively small effect on the overall gas temperature distribution in-and the emission-line spectrum from-C-type shocks, at least for the cases that we have considered. In none of the cases that we have considered thus far did any of the predicted emission-line luminosities change by more than a factor of 2.5, and in most cases the effects of instability were significantly smaller than that. Slightly larger changes in the line luminosities seem likely for three-dimensional simulations of oblique shocks, although such simulations have yet to be carried out and lie beyond the scope of this study. Given the typical uncertainties that are always present when model predictions are compared with real astronomical data, we conclude that Wardle instability does not imprint any clear observational signature on the shock-excited CO and H2 line strengths. This result justifies the use of one-dimensional steady shock models in the interpretation of observations of shock-excited line emission in regions of star formation. Our three-dimensional simulations of perpendicular shocks revealed the presence of warm filamentary structures that are aligned along the magnetic field, a result that is of possible relevance to models of water maser emission from C-type shocks.

Neufeld, David A.↗

NASA NTRS2001

Flame-Vortex Interactions Imaged in Microgravity - To Assess the Theory Flame Stretch

The goals of this research are to: 1) Assess the Theory of Flame Stretch by operating a unique flame-vortex experiment under microgravity conditions in the NASA Glenn 2.2 Second Drop Tower (drops to identify operating conditions have been completed); 2) Obtain high speed shadowgraph images (500-1000 frames/s) using the drop rig (images were obtained at one-g, and the NASA Kodak RO camera is being mounted on the drop rig); 3) Obtain shadowgraph and PIV images at 1-g while varying the effects of buoyancy by controlling the Froude number (completed); 4) Numerically model the inwardly-propagating spherical flame that is observed in the experiment using full chemistry and the RUN 1DL code (completed); 5) Send images of the flame shape to Dr. G. Patniak at NRL who is numerically simulating the entire flame-vortex interaction of the present experiment (data transfer completed); and 6) Assess the feasibility of obtaining PIV velocity field images in the drop rig, which would be useful (but not required) for our assessment of the Theory of Flame Stretch (PIV images were obtained at one-g using same low laser power that is available from fiber optic cable in drop tower). The motivation for the work is to obtain novel measurement needed to develop a physically accurate model of turbulent combustion that can help in the control of engine pollutants. The unique experiment allows, for the first time, the detailed study of a negatively-curved (negatively stretched) flame, which is one of the five fundamental types of premixed flames. While there have been studies of flat flames, positively-curved (outwardly-propagating) cases and positively-strained (counterflow) cases, this is the first detailed study of a negatively-curved (inwardly-propagating) flame. The first set of drops in the 2.2 Second Drop Tower showed that microgravity provides more favorable conditions for achieving inwardly-propagating flames (IPFs) than 1-g. A vortex interacts with a flame and creates a spherical pocket, which burns inwardly. Shadowgraphs at 1000 frames/sec quantify the Markstein number and flame speed. A Low-Laser Power PIV System was developed and is being added to the drop package. Numerical computations were required to explain why the Markstein numbers measured for the inwardly-propagating flames differ from those of outward propagating flames; this is an important research issue in the assessment of the Theory of Flame Stretch. The RUN-1DL code (developed by Prof. B. Rogg) was run for IPF and OPFs with complex methane and propane chemistry. Results confirmed that Ma for the IPFs are larger than for OPFs as was observed experimentally. Physical reasons for these new findings about the Theory of Flame Stretch are being determined from the experiments and the computations. Several journal papers have been published; the drop package is described in the AIAA Journal, while the one-g results appear in three other journal papers.

Driscoll, James F.↗

NASA NTRS1994

Collisional-Radiative Nonequilibrium and Precursor Effects in a Nitrogen Shock Wave

Improvements to a plasma code with a Collisional-Radiative (CR) non-equilibrium model are made, allowing for a more accurate description of the physical processes. The code allows for non-Boltzmann distributions of the electronic excited states by convecting separately each excited state, as a pseudo-specie. Each molecular state has also its own vibrational temperature, while a global rotational temperature is assumed. The free electron temperature is different from those of the excited states, and the electron heat conduction is also included. The CR model also uses a unique coupling between chemistry and vibrational energy (C-V coupling), which is fully coherent, and has the property of establishing thermal equilibrium as well as chemical equilibrium, on its own. We have also included a coupling between electronic excitations and vibrational energy (X-V coupling), which can have a strong influence on the vibrational temperature of some states. The recent improvements include the multi- temperature dependence of the chemical rates for associative ionization, as well as the estimation of the internal energies transferred during this process. Additionally, the distribution of energy into different translational modes (electron and heavy particles) is now correctly modeled. This provides a very rapid heating mechanism for the free electrons, since it is found that the electrons are generated with an average thermal energy of the same order as the heavy particle translational energy. This effect was observed by Gorelov et al in a recent paper, and lead to pronounced peaks in electron temperature immediately behind the shock. We will attempt ro reproduce this phenomenon. The last modification concerns the inclusion of the radiative terms into the calculations, thus enabling us to observe the effect of radiative losses and radiation transport. Preliminary tests have shown that the radiative losses are not negligible, i.e. the shock velocity drops when the radiative emission is included. In addition, we have observed some precursor excitation and ionization phenomena. These may be important at high shock velocities, and this will be investigated in detail. Precursor phenomena were also observed (in air) by Gorelov et al, and our results (for pure nitrogen) will be qualitatively compared with theirs.

Cambier, Jean-Luc↗

NASA NTRS1996

Quantum Mechanical Determination of Potential Energy Surfaces for TiO and H2O

We discuss current ab initio methods for determining potential energy surfaces, in relation to the TiO and H2O molecules, both of which make important contributions to the opacity of oxygen-rich stars. For the TiO molecule we discuss the determination of the radiative lifetimes of the excited states and band oscillator strengths for both the triplet and singlet band systems. While the theoretical radiative lifetimes for TiO agree well with recent measurements, the band oscillator strengths differ significantly from those currently employed in opacity calculations. For the H2O molecule we discuss the current results for the potential energy and dipole moment ground state surfaces generated at NASA Ames. We show that it is necessary to account for such effects as core-valence Correlation energy to generate a PES of near spectroscopic accuracy. We also describe how we solve the ro-vibrational problem to obtain the line positions and intensities that are needed for opacity sampling.

Langhoff, Stephen R.↗

NASA NTRS1995

Theoretical Studies of the Quasi-Bound Vibrational Levels in the B State of CH3

Consider the calculation of the oscillator strength of th B yielded by X electronic transition in CH3. The X state is strongly bound, but in the B state, CH3 is pre-dissociated by H atom tunneling through a potential energy barrier to form CH2+H. If we turn off pre-dissociation by making the potential outside of the barrier repulsive, the calculated 0-0 oscillator strength for CD3 from high quality ab initio potential and transition moment data along with accurate ro-vibrational wavefunctions is 0.0212, which is a factor of two greater than experiment. This discrepancy is largely due to the neglect of pre-dissociation. In this poster we explore techniques for including pre-dissociation in the calculations.

Schwenke, David W.↗

NASA NTRS1997

An Accurate Potential Energy Surface for H2O

We have carried out extensive high quality ab initio electronic structure calculations of the ground state potential energy surface (PES) and dipole moment function (DMF) for H2O. A small adjustment is made to the PES to improve the agreement of line positions from theory and experiment. The theoretical line positions are obtained from variational ro-vibrational calculations using the exact kinetic energy operator. For the lines being fitted, the root-mean-square error was reduced from 6.9 to 0.08 /cm. We were then able to match 30,092 of the 30,117 lines from the HITRAN 96 data base to theoretical lines, and 80% of the line positions differed less than 0.1 /cm. About 3% of the line positions in the experimental data base appear to be incorrect. Theory predicts the existence of many additional weak lines with intensities above the cutoff used in the data base. To obtain results of similar accuracy for HDO, a mass dependent correction to the PH is introduced and is parameterized by simultaneously fitting line positions for HDO and D2O. The mass dependent PH has good predictive value for T2O and HTO. Nonadiabatic effects are not explicitly included. Line strengths for vibrational bands summed over rotational levels usually agree well between theory and experiment, but individual line strengths can differ greatly. A high temperature line list containing about 380 million lines has been generated using the present PES and DMF

Schwenke, David W.↗

NASA NTRS2002

Ultrafast Narrow Band Modulation of VCSELs

Multimode beating was greatly enhanced by taking output from part (e.g., half) of the output facet. Simpler sources of microwaves and millimeter waves of various frequencies were generated by varying the VCSEL diameter in a single multimode VCSEL our coupling of a few VCSELs. Breathing frequency in multi-mode operations affects modulation response and bandwidth. Optimizing RO frequency and mode beating frequency could potentially expand bandwidths suitable for wide band digital communications.

Ning, Cun-Zheng↗

NASA NTRS1997

Positive Anharmonicities: The Oxonide Anion as an Example

An accurate ab initio quartic force field for the ozonide anion has been determined at the singles and doubles coupled-cluster level of theory that includes a perturbational estimate of the effects of connected triple excitations, denoted CCSD(T), using the augmented valence triple-zeta correlation consistent one-particle basis set. Convergence of the harmonic frequencies with respect to the one-particle basis set has been demonstrated by computing quadratic force fields at the CCSD(T) level using augmented valence double-zeta and quadruple-zeta basis sets. Fundamental vibrational frequencies have been determined via second-order ro-vibrational perturbation theory and also using exact variational methods. Agreement is very good, and they both show that the antisymmetric O-O stretch, v 3, possesses a positive anharmonic correction (that is, the fundamental frequency is predicted to be higher in energy than the harmonic frequency). Comparison of the O_3 and O3 quartic force fields shows that the positive anharmonic correction is the result of a particularly large F3333 symmetry internal coordinate force constant. The reasonableness of this force constant has been tested by computing both F33 and F3333 at the CCSD, CCSD(T), and CASPT2 levels of theory. A discussion of known positive anharmonicities for stretching modes is presented.

Lee, Timothy J.↗

NASA NTRS1998

The Opacity of TiO from a Coupled Electronic State Calculation Parameterized by ab initio and Experimental Data

We have carried out ab initio electronic structure calculations of the spin-orbit and rotation-orbit couplings among the 14 lowest electronic states of TiO and used them to predict ro-vibrational energy levels. We report on the qualitative results as well as our progress in optimizing our Hamiltonian parameters in order to improve agreement with experimental line positions,

Schwenke, David W.↗

NASA NTRS1998

The Opacity of TiO from a Coupled Electronic State Calculation Parameterized by ab initio and Experimental Data

Schwenke, David W.↗

NASA NTRS2002

Synthesis and Characterization of a Novel -D-B-A-B- Block Copolymer System for Light Harvesting Applications

Supra-molecular or nano-structured electro-active polymers are potentially useful for developing variety inexpensive and flexible shaped opto-electronic devices. In the case of organic photovoltaic materials or devices, for instance, photo induced electrons and holes need to be separated and transported in organic acceptor (A) and donor (D) phases respectively. In this paper, preliminary results of synthesis and characterizations of a coupled block copolymers containing a conjugated donor block RO-PPV and a conjugated acceptor block SF-PPV and some of their electronic/optical properties are presented. While the donor block film has a strong PL emission at around 570 nm, and acceptor block film has a strong PL emission at around 590 nm, the PL emissions of final -B-D-B-A- block copolymer films were quenched over 99%. Experimental results demonstrated an effective photo induced electron transfer and charge separation due to the interfaces of donor and acceptor blocks. The system is very promising for variety light harvesting applications, including "plastic" photovoltaic devices.

Sun, Sam-Shajing↗

NASA NTRS2003

Novel High Efficient Organic Photovoltaic Materials

Solar energy is a renewable, nonpolluting, and most abundant energy source for human exploration of a remote site or outer space. In order to generate appreciable electrical power in space or on the earth, it is necessary to collect sunlight from large areas and with high efficiency due to the low density of sunlight. Future organic or polymer (plastic) solar cells appear very attractive due to their unique features such as light weight, flexible shape, tunability of energy band-gaps via versatile molecular or supramolecular design, synthesis, processing and device fabrication schemes, and much lower cost on large scale industrial production. It has been predicted that supramolecular and nano-phase separated block copolymer systems containing electron rich donor blocks and electron deficient acceptor blocks may facilitate the charge carrier separation and migration due to improved electronic ultrastructure and morphology in comparison to polymer composite system. This presentation will describe our recent progress in the design, synthesis and characterization of a novel block copolymer system containing donor and acceptor blocks covalently attached. Specifically, the donor block contains an electron donating alkyloxy derivatized polyphenylenevinylene (RO-PPV), the acceptor block contains an electron withdrawing alkyl-sulfone derivatized polyphenylenevinylene (SF-PPV). The key synthetic strategy includes the synthesis of each individual block first, then couple the blocks together. While the donor block has a strong PL emission at around 560 nm, and acceptor block has a strong PL emission at around 520 nm, the PL emissions of final block copolymers are severely quenched. This verifies the expected electron transfer and charge separation due to interfaces of donor and acceptor nano phase separated blocks. The system therefore has potential for variety light harvesting applications, including high efficient photovoltaic applications.

Sun, Sam↗

NASA NTRS2003

Quantum Dynamics Scattering Study of AB+CDE Reactions: A Seven Dimensional Treatment for the H2+C2H Reaction

A time-dependent wave-packet approach is presented for the quantum dynamics study of the AB+CDE reaction system for zero total angular momentum. A seven-degree-of-freedom calculation is employed to study the chemical reaction of H2+C2H yields H + C2H2 by treating C2H as a linear molecule. Initial state selected reaction probabilities are presented for various initial ro-vibrational states. This study shows that vibrational excitation of H2 enhances the reaction probability, whereas the excitation of C2H has only a small effect on the reactivity. An integral cross section is also reported for the initial ground states of H2 and C2H. The theoretical and experimental results agree with each other very well when the calculated seven dimensional results are adjusted to account for the lower transition state barrier heights found in recent ab initio calculations.

Wang, Dunyou↗

NASA NTRS2000

Field intercomparison of a novel optical sensor for formaldehyde quantification

A one-week in situ intercomparison campaign was completed on the Rice University campus for measuring HCHO using three different techniques, including a novel optical sensor based on difference frequency generation (DFG) operating at room temperature. Two chemical derivatization methods, 2,4-dinitrophenylhydrazine (DNPH) and o-(2,3,4,5,6-pentafluorobenzyl) hydroxylamine (PFBHA), were deployed during the daylight hours for three- to four-hour time-integrated samples. A real-time optical sensor based on laser absorption spectroscopy was operated simultaneously, including nighttime hours. This tunable spectroscopic source based on difference frequency mixing of two fiber-amplified diode lasers in periodically poled LiNb03 (PPLN) was operated at 3.5315 micrometers (2831.64 cm 1) to access a strong HCHO ro-vibrational transition free of interferences from other species. The results showed a bias of -1.7 and -1.2 ppbv and a gross error of 2.6 and 1.5 ppbv for DNPH and PFBHA measurements, respectively, compared with DFG measurements. These results validate the DFG sensor for time-resolved measurements of HCHO in urban areas.

NASA Discipline Life Sciences Technologies↗