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At least 91 records · Page 5

Improving Cell-Level Specific Energy for All-Solid-State Lithium Sulfur Batteries

All-solid-state lithium-sulfur (Li-S) batteries are considered as one of the top choices toward 500 Wh/kg of specific energy, a key metric for an energy storage system to enable large regional electric aircrafts. Many obstacles remain, such as S utilization in the cathode, cyclability regarding both cathode and anode as well as electrode-electrolyte interfaces, and effective means to increase the S content within the all-solid-state cell architecture. The latter is directly related to cell-level specific energy when considering the weights of all battery cell components. In this presentation, we discuss the efforts in both cathode optimization and cell-level improvement toward increasing the overall specific energy. Various strategies for improving S utilization and reducing the solid electrolyte layer thickness will be presented.

Solid state batteries↗

Development and applications of a multi-level strain energy method for detecting finite element modeling errors

A computational procedure is described which can be used efficiently in identifying modeling errors which may arise from development of a structural finite element model. The procedure, which is referred to as the multi-level strain energy check, is set up in the form of a set of NASTRAN DMAP alters which provide sufficient information about the modeling errors at G-Set, N-Set, and F-Set levels. This technique was applied to two NASTRAN models, namely, the AH-64A and AH-1G models. Two modeling errors were identified for the AH-1G, which were then corrected.

Hashemi-Kia, Mostafa↗

Atomic Data and Spectral Line Intensities for CA XVII

Electron impact collision strengths, energy levels, oscillator strengths and spontaneous radiative decay rates are calculated for Ca XVII. The configurations used are 2s(sup 2), 2s2p, 2p(sup 2), 2l3l', 214l' and 2s5l', with l = s,p and l' = s,p, d giving rise to 92 fine-structure levels in intermediate coupling. Collision strengths are calculated at seven incident energies (15, 30, 75, 112.5, 150, 187.5 and 225 Ry) for the transitions within the three lowest configurations corresponding to the 10 lowest energy levels, and five incident energies (75, 112.5, 150, 187.5 and 225 Ry) for transitions between the lowest five levels and the n = 3,4,5 configurations. Calculations have been carried out using the distorted wave approximation. Excitation rate coefficients are calculated as a function of electron temperature by assuming a Maxwellian electron velocity distribution. Using the excitation rate coefficients and the radiative transition rates of the present work, and R-Matrix results for the 2s2, 2s2p, 2p2 configurations available in the literature, statistical equilibrium equations for level populations are solved at electron densities covering the range of 10(exp 8)-10(exp 14)/cu cm at an electron temperature of log Te(K)=6.7, corresponding to the maximum abundance of Ca XVII. Spectral line intensities are calculated, and their diagnostic relevance L; discussed. This dataset will be made available in the next version of the CHIANTI database.

Bhatia, A.K.↗

Effect of Curvature on the Impact Damage Characteristics and Residual Strength of Composite Plates

The results of a study of the response and failure characteristics of thin, cylindrically curved, composite plates subjected to low-speed impact damage are presented. The results indicate that the plate radius and the plate thickness are important structural parameters that influence the nonlinear response of a plate for a given amount of impact energy. Analytical and experimental contact-force results are compared for several plates and the results correlate well. The impact-energy levels required to cause damage initiation and barely visible impact damage are a function of the plate radius for a given plate thickness. The impact-energy levels required to initiate impact damage for plates with a certain range of radii are greater than plates with other radii. The contact-force results corresponding to these impact-energy levels follow a similar trend. Residual strength results for plates with barely visible impact damage suggest that the compression-after-impact residual strength is also a function of plate radius. The residual strength of impact-damaged flat plates appears to be lower than the residual strength of the corresponding cylindrically curved plates.

Ambur, Damodar R.↗

Influence of Impactor Mass on the Damage Characteristics and Failure Strength of Laminated Composite Plates

The results of an experimental study of the effect of impactor mass on the low-speed impact response of laminated flat composite plates is presented. Dropped weight impact response, damage characteristics, and residual strengths of quasi-isotropic flat plates are presented for a range of energy levels by systematically varying the mass of the impactor. Measured contact forces and damage areas are also presented. The results indicate that the contact force and damage area are nonlinear functions of the impactor mass and vary considerably over the entire range of energy levels considered. The different damage levels induced in a plate specimen when impacted at a given energy level with impactors of different masses significantly influence its compressive residual strength. The results provide clear and consistent trends in contact force, damage area, and compression-after-impact strength when the data are expressed as a function of the impactor momentum.

Ambur, Damodar R.↗

Cycom 977-2 Composite Material: Impact Test Results

The reaction frequency data from 13A testing by MSFC and WSTF appear well behaved for the sample number used by each and exhibit the same type of energy level dependency. The reaction frequency shift in energy level is unexplained at this time. All the 13A data suggest that only a small amount of material is consumed when reactions take place. At ambient pressure, most of not all reactions are quenched as indicated by the small mass loss. As test pressure is increased in LOX using 13B results. Cycom does not support initiation of reactions or propagations of reactions in GOX at 100 psis based on tests at MSFC and WSTF at 72 ft-lb impact energy. No batch effect was identified in LOX or GOX.

Engel, Carl D.↗

Quantum Computation by Optically Coupled Steady Atoms/Quantum-Dots Inside a Quantum Cavity

We present a model for quantum computation using $n$ steady 3-level atoms kept inside a quantum cavity, or using $n$ quantum-dots (QDs) kept inside a quantum cavity. In this model one external laser is pointed towards all the atoms/QDs, and $n$ pairs of electrodes are addressing the atoms/QDs, so that each atom is addressed by one pair. The energy levels of each atom/QD are controlled by an external Stark field given to the atom/QD by its external pair of electrodes. Transition between two energy levels of an individual atom/ QD are controlled by the voltage on its electrodes, and by the external laser. Interactions between two atoms/ QDs are performed with the additional help of the cavity mode (using on-resonance condition). Laser frequency, cavity frequency, and energy levels are far off-resonance most of the time, and they are brought to the resonance (using the Stark effect) only at the time of operations. Steps for a controlled-NOT gate between any two atoms/QDs have been described for this model. Our model demands some challenging technological efforts, such as manufacturing single-electron QDs inside a cavity. However, it promises big advantages over other existing models which are currently implemented, and might enable a much easier scale-up, to compute with many more qubits.

Pradhan, P.↗

22” ADP Fan Rig Liners Design Report

A liner design study was conducted as part of a cooperative effort between five (5) government/industry teams that together seek to demonstrate the technology for designing and manufacturing acoustic liners that are twenty five percent (25%) more efficient than 1992 technology liners. The study emphasized teaming collaboration. The improved liners were designed by Pratt & Whitney and Boeing Airplane Company and built by Rohr Inc, and will be tested in the NASA/P& W 22-inch ADP fan rig at NASA Lewis Research Center's 9' x 15' wind tunnel. Design guidelines and decisions were made collectively during monthly design review telecons and at the formal final design review. The tools that were used to design the new improved liners were not new, but the process that was developed as part of this study that led into the evaluation and selection of the final and best liner designs is new. Until now, the liner design process as practiced by different industry teams varied greatly. Some procedures were based on empirical liner attenuation databases which could not adequately account for engine-to-engine hardwall fan noise spectral differences, while others were entirely theoretical. And regardless of which method one chose, the major difficulty was still the lack of understanding and knowledge of the actual hardwall fan source noise modal structure and farfield SPL spectra. The NASA-led effort to attempt actual measurements of the fan source noise modal structure by means of the rotating microphone array is expected to contribute significantly to the understanding of the nature of the fan tone noise modes, but the application to broadband noise is still a long way off. The new design process included consideration of the measured fan tone modes, but for the majority of the spectra a separate, systematic process was used. It is a common practice in the engine/nacelle industry that acoustic liners for new products are designed before actual measured hardwall engine far-field noise spectra are available. Target noise spectra are normally derived from existing engine noise databases with some adjustments to absolute SPLs and frequencies. This practice has been acceptable as long as the new engine was a derivative of the base engine. However, in the case of the ADP, the transition from a current engine base is too - great, and the adjustments could not adequately account for the quantum changes in SPL spectral differences. Examples were the 1992 single degree of freedom (SDOF) inlet and aft liners (designed by P&W) that would be used as the baseline liners against which the new improved liners' efficien¬cies would -be measured. As will be shown, these baseline liners have been found to be deeper than the desire optimum depths. The new liner design process begins with the selection of the target hard wall fan noise spectra. These spectra were obtained by scaling up (5.91 scale factor) the measured hardwall fan spectral data from the 22” ADP fan rig. Next, the modal energy contents for each 1/3-octave band center frequency of these hardwall fan noise spectra are estimated. (Within each 1/3-octave band center frequency, the model energy distribution approximation is for both tone and broadband noise). For the inlet noise, P&W uses a derivative of the NASA Lewis (Ed Rice's) method of classifying; and grouping propagating modes by their cutoff ratios. The next step is to assign energy level to each group of modes having the same cutoff ratio. In Ed Rice's model, the modes were grouped according to ten (10) cutoff ratio intervals with center values located at 1.026, 1.085, 1.155, 1.24, 1.35, 1.49, 1.69, 2.0, and 4.47 (with equal number of modes in each interval). The modes were assumed to have equal energy. P&W’s model expands the cutoff ratio-mode grouping into two hundred (200) smaller cutoff ratio intervals with center values located f1".'m 1.003 to 11.5 in 199 increasing incremental intervals. Next, P&W's model uses a "2-parameter" normal distribution as a template to assign energy levels to these 200 pre-determined cutoff ratio values (for each 1/3-octave band center frequency). In the past, P&W had conducted an extensive study to determine what "2-parameter" values are appropriate for fullscale inlet liners, and had developed a set of twenty-four (24) "2-pararneter" values (i.e. one for each 1/3-octave frequency band) that when used in Ed Rice's Inlet Attenuation Prediction Method produced predicted liner attenuations that closely matched measured liner attenuations from several P&W's engines. In the absence of actual measured tone and broadband modal data from the 22" ADP rig, the process will use P&W's proprietary set of "2-parameter" values for this liner design study. For the aft noise, Boeing uses a modal energy approximation that the "transport energy" of each propagating mode is equal. This approximation is almost the same as the equal energy per mode approximation, except for modes that are near cutoff. Boeing's model forces these modes to have lower energy levels. Both P&W and Boeing agreed that the "transport energy" approximation should work well for the ADP aft fan noise which appears to be dominated by broadband noise. The design process then proceeds to calculate the optimum liner impedances for each frequency in both the inlet and the aft. These optimum impedances represent the target impedances that the designed liners should have. Liners with impedances matching the optimum impedances at all frequencies are "ideal" liners. These ideal liners are theoretically the best liners. Unfortunately, it has been showed that it is impossible to design and build such ideal liners. The next best liners are ones that have impedances matching the optimum impedances over some frequency range (not all frequencies as for the ideal). This is accomplished by the use of "frequency weightings". Several of P&W's and Boeing's existing computer decks were used for optimizing and matching the designed liner impedances to the target optimum values (with the various frequency weightings specified). The optimization produces liner candidates with predicted liner impedances and descriptions of their physical liner characteristics. These candidate liner impedances are then used to predict their spectral attenuation characteristics which are then used together with the target hardwall fan noise spectra to determine the resulting treated noise spectra and PNLT values. Further optimization around the selected candidate designs yield final designs that are best in PNLT attenuations. Use of the optimization decks allowed a large number of liner candidates to be screened in a relatively short period of time. This design process is systematic and is efficient. The new inlet SDOF liner design obtained from the improved process was predicted to be 34% more effective (per unit area) than the 1992 baseline inlet liner. This inlet liner design is a 112 rayl wovenwiremesh facesheet over a 0.312-inch deep honeycomb core. The new aft SDOF liner design was predicted to be 52% more efficient than the aft baseline liner. The new aft SDOF liner is "segmented" with a shallower liner on the core cowl (inner duct wall) and a deeper liner on the fan cowl (outer duct wall). The shallower liner is a 70.6 rayl woven-wiremesh facesheet over a 0.141-inch deep honeycomb core. The deeper liner is a 68 rayl woven-wiremesh facesheet over a 0.309-inch deep honeycomb core. All liner dimensions are for the 22-inch model-scale ADP fan rig liners. The selected advanced liners are "segmented" double-layer (DDOF) liners for the inlet and aft locations. Also, for the inlet, a bulk liner with ceramic foam for wider broadband noise absorption was also selected. Triple-layer liner designs were not considered since the model scaled liners ( 1/5. 91) were dimensionally too small to be built correctly, and irrin earlier concept study, Boeing found a triple-layer to have only very small benefits over a double-layer. The inlet DDOF liner was predicted to be 83% more effective than the baseline. The inlet DDOF design is a 78 rayl facesheet over a 0.080 top cavity depth, a 68 rayl septum and a 0.227-inch bottom cavity depth. The inlet bulk liner is a 60 rayl facesheet over a 0.33-inch deep honeycomb filled with high temperature (HTP) ceramic foam with a density of 4.8 lb/cu.ft and a flow resistivity of 167 rayl/cm. The inlet bulk liner was predicted to be 83% more effective than the baseline liner. The aft DDOF liners are segmented with a shallower liner on the core cowl and a deeper liner on the fan cowl. The shallow DDOF liner is a 49.8 rayl facesheet over a 0.093-inch top cavity depth, a septum of 88.2 rayls over a 0.181-inch bottom cavity depth. The deep DDOF liner is a 12.9 rayl facesheet over a 0.140-inch top cavity depth, a septum of 53.1 ray ls over a 0.258-inch botom cavity depth. The segmented aft DDOF liners were predicted to be 86% more efficient than the baseline liner.

turbofan acoustic treatment↗

Application of Simulated Annealing and Related Algorithms to TWTA Design

Simulated Annealing (SA) is a stochastic optimization algorithm used to search for global minima in complex design surfaces where exhaustive searches are not computationally feasible. The algorithm is derived by simulating the annealing process, whereby a solid is heated to a liquid state and then cooled slowly to reach thermodynamic equilibrium at each temperature. The idea is that atoms in the solid continually bond and re-bond at various quantum energy levels, and with sufficient cooling time they will rearrange at the minimum energy state to form a perfect crystal. The distribution of energy levels is given by the Boltzmann distribution: as temperature drops, the probability of the presence of high-energy bonds decreases. In searching for an optimal design, local minima and discontinuities are often present in a design surface. SA presents a distinct advantage over other optimization algorithms in its ability to escape from these local minima. Just as high-energy atomic configurations are visited in the actual annealing process in order to eventually reach the minimum energy state, in SA highly non-optimal configurations are visited in order to find otherwise inaccessible global minima. The SA algorithm produces a Markov chain of points in the design space at each temperature, with a monotonically decreasing temperature. A random point is started upon, and the objective function is evaluated at that point. A stochastic perturbation is then made to the parameters of the point to arrive at a proposed new point in the design space, at which the objection function is evaluated as well. If the change in objective function values (Delta)E is negative, the proposed new point is accepted. If (Delta)E is positive, the proposed new point is accepted according to the Metropolis criterion: rho((Delta)f) = exp((-Delta)E/T), where T is the temperature for the current Markov chain. The process then repeats for the remainder of the Markov chain, after which the temperature is decremented and the process repeats. Eventually (and hopefully), a near-globally optimal solution is attained as T approaches zero. Several exciting variants of SA have recently emerged, including Discrete-State Simulated Annealing (DSSA) and Simulated Tempering (ST). The DSSA algorithm takes the thermodynamic analogy one step further by categorizing objective function evaluations into discrete states. In doing so, many of the case-specific problems associated with fine-tuning the SA algorithm can be avoided; for example, theoretical approximations for the initial and final temperature can be derived independently of the case. In this manner, DSSA provides a scheme that is more robust with respect to widely differing design surfaces. ST differs from SA in that the temperature T becomes an additional random variable in the optimization. The system is also kept in equilibrium as the temperature changes, as opposed to the system being driven out of equilibrium as temperature changes in SA. ST is designed to overcome obstacles in design surfaces where numerous local minima are separated by high barriers. These algorithms are incorporated into the optimal design of the traveling-wave tube amplifier (TWTA). The area under scrutiny is the collector, in which it would be ideal to use negative potential to decelerate the spent electron beam to zero kinetic energy just as it reaches the collector surface. In reality this is not plausible due to a number of physical limitations, including repulsion and differing levels of kinetic energy among individual electrons. Instead, the collector is designed with multiple stages depressed below ground potential. The design of this multiple-stage collector is the optimization problem of interest. One remaining problem in SA and DSSA is the difficulty in determining when equilibrium has been reached so that the current Markov chain can be terminated. It has been suggested in recent literature that simulating the thermodynamic properties opecific heat, entropy, and internal energy from the Boltzmann distribution can provide good indicators of having reached equilibrium at a certain temperature. These properties are tested for their efficacy and implemented in SA and DSSA code with respect to TWTA collector optimization.

Radke, Eric M.↗

A Complete Set of Radiative and Auger Rates for K-vacancy States in Fe XVIII-Fe-XXV

A complete set of level energies, wavelengths, A-values, and total and partial Auger rates have been computed for transitions involving the K-vacancy states within the n = 2 complex of Fe XVIII-Fe XXV. Three different standard numerical packages are used for this purpose, namel y AUTOSTRUCTURE, the Breit-Pauli R-matrix suite (BPRM) and HFR, which allow reliable estimates of the physical effects involved and of the accuracy of the resulting data sets. The Breit interaction is taken i nto account because its contributions to the small A-values and partial Auger rates cannot be neglected with increasing electron occupancy. Semiempirical adjustments can also lead to large differences in both the radiative and Auger decay data of strongly mixed levels. Several experimental level energies and wavelengths are questioned, and significant discrepancies are found with previously computed decay rates th at are attributed to numerical problems. The statistical accuracy of the present level energies and wavelengths is ranked at +/-3 eV and +/ -2 mA, respectively, and that for A-values and partial Auger rates greater than lO(exp 13)/s at better than 20%.

Palmeri, P.↗

Radiation damage and defect behavior in proton irradiated lithium-counterdoped n+p silicon solar cells

Two lithium-counterdoped n+p silicon solar cells with different lithium concentrations were irradiated by 10-MeV protons. Cell performance was measured as a function of fluence, and it was found that the cell with the highest concentration of lithium had the highest radiation resistance. Deep level transient spectroscopy which showed two deep level defects that were lithium related. Relating the defect energy levels obtained from this study with those from earlier work using 1-MeV electron irradiation shows no correlation of the defect energy levels. There is one marked similarity: the absence of the boron-interstitial-oxygen-interstitial defect. This consistency strengthens the belief that lithium interacts with oxygen to prevent the formation of the boron interstitial-oxygen interstitial defect. The results indicate that, in general, addition of lithium in small amounts to the p-base of a boron doped silicon solar cell such that the base remains p-type, tends to increase the radiation resistance of the cell.

Stupica, John↗

Temperature Sensing Above 1000 C Using Cr-Doped GdAlO3 Spin-Allowed Broadband Luminescence

Cr-doped GdAlO3 (Cr:GdAlO3) is shown to produce remarkably high-intensity spin-allowed broadband luminescence with sufficiently long decay times to make effective luminescence-decay-time based temperature measurements above 1000 C. This phosphor is therefore an attractive alternative to the much lower luminescence intensity rare-earth-doped thermographic phosphors that are typically utilized at these elevated temperatures. In particular, Cr:GdAlO3 will be preferred over rare-earth-doped phosphors, such as Dy:YAG, at temperatures up to 1200 C for intensity-starved situations when the much lower emission intensity from rare-earth-doped phosphors is insufficient for accurate temperature measurements in the presence of significant radiation background. While transition-metal-doped phosphors such as Cr:Al2O3 (ruby) are known to exhibit high luminescence intensity at low dopant concentrations, quenching due to nonradiative decay pathways competing with the (sup 2)E to (sup 4)A(sub 2) radiative transition (R line) has typically restricted their use for temperature sensing to below 600 C. Thermal quenching of the broadband (sup 4)T(sub 2) to (sup 4)A(sub 2) radiative transition from Cr:GdAlO3, however, is delayed until much higher temperatures (above 1000 C). This spin-allowed broadband emission persists to high temperatures because the lower-lying (sup 2)E energy level acts as a reservoir to thermally populate the higher shorter-lived (sup 4)T(sub 2) energy level and because the activation energy for nonradiative crossover relaxation from the (sup 4)T(sub 2) level to the (sup 4)A(sub 2) ground state is high. The strong crystal field associated with the tight bonding of the AlO6 octahedra in the GdAlO3 perovskite structure is responsible for this behavior.

Eldridge, Jeffrey I.↗

High time resolution studies of upstream ions

The influence of phi, the angle between the interplanetary magnetic field and the earth-sun vector on ions and electrons in the earth's bow shock, was investigated in terms of ISEE 2 data. A small phi was associated with intermediate energy upstream ions and reduced populations of low energy, about 1.6 keV, ion fluxes. The magnitude of phi was closely related to particular, constant energy levels, e.g., a phi of 40 deg and an energy of 30 keV and a phi of 75 deg and an energy of 6 keV. Ion fluxes are high in the angles form 60-80 deg and feature energies of 55-280 keV. The acceleration process up to the high energy levels in the 1-3 min interval from upstream to downstream occurs more rapidly than could be accounted for by a first-order Fermi process.

Anderson, K. A.↗

Eta Carinae and the 2003.5 Minimum: Ultraviolet Changes of the Central Source and the Very Nearby Ejecta

We utilized the high spatial and high spectral resolution of the HST/STIS MAMA echelle modes in the ultraviolet (0.025 sec spatial resolution and 30,000 to 120,000 spectral resolving power) to view changes in and around Eta Carinae before and after the X-Ray drop which occurred on June 29, 2003. Major changes in the spectra of the Central Source and nearby nebulosities occurred between June 22 and July 5. Visibility of the Central Source dropped, especially between 1175 and 1350 A, but not uniformly through the UV. This fading is likely due to multiple line absorptions both in the source and in the intervening ejecta. Nebular emission of Si III and Fe III, located 0.09 sec to the west, disappeared. By July 29, a bright feature extending up to 0.07 sec east of the Central Source became prominent in broad emission lines near 2500 A, but was not noticeable longward of 2900 A. ACS/HRC imagery and STIS CCD spectra taken concurrently are being examined for larger scale changes. Numerous narrow velocity components between -146 and -585 km/s were identified in spectra before the minimum. New components appeared primarily in Fe II absorption lines with velocities between -170 and -380 km/s. While the lines of the -513 km/s component did not change, most lines of the -146 km/s component changed considerably. Lines originating from high energy levels diminished or disappeared, while lines originating from lower energy levels strengthened. Strong absorption lines of Ti II, not present before the X-Ray drop, appeared within seven days, but disappeared by July 29. Further analysis of these unprecedented data will provide significant new information about the structure of Eta Carinae and its periodic variations.

Gull, T. R.↗

Ultraviolet Changes of the Central Source and the Very Nearby Ejecta

We utilized the high spatial and high spectral resolution of the HST/STIS MAMA echelle modes in the ultraviolet (0.025 inch spatial resolution and 30,000 to 120,000 spectral resolving power) to view changes in and around Eta Carinae before and after the X-Ray drop which occurred on June 29, 2003 (M. Corcoran, IAUC 8160). Major changes in the spectra of the Central Source and nearby nebulosities occurred between June 22 and July 5. Visibility of the Central Source dropped, especially between 1175 and 1350 Angstroms, but not uniformly throughout the ultraviolet. This fading is likely due to multiple line absorptions both in the source and in the intervening ejecta. Nebular emission of Si III] and Fe III, located 0.09 sec. to the west, disappeared. By July 29, a bright feature extending up to 0.071 sec. east of the Central Source became prominent in broad emission lines near 2500 Angstroms, but was not noticeable longward of 2900 Angstroms. ACS/HRC imagery and STIS CCD spectra taken concurrently are being examined for larger scale changes. Numerous narrow velocity components between -146 and -585 kilometers per second were identified in spectra before the minimum. New components appeared primarily in Fe II absorption lines with velocities between -170 and -380 kilometers per second. While the lines of the -513 kilometers per second component did not change, most lines of the -146 kilometers per second component changed considerably. Lines originating from high energy levels diminished or disappeared, while lines originating from lower energy levels strengthened. Strong absorption lines of Ti II, not present before the X-Ray drop, appeared within seven days, but disappeared by July 29. Further analysis of these unprecedented data will provide significant new information about the structure of Eta Carinae and its periodic variations.

Gull, Theodore R.↗

Computing Highly Accurate Spectroscopic Line Lists for Characterization of Planetary Atmospheres: CO2 and SO2 Line Lists Needed for Modeling Venus

Over the last decade, it has become apparent that the most effective approach for determining highly accurate rotational and rovibrational line lists for molecules of interest in planetary atmospheres and other astrophysical environments is through a combination of highresolution laboratory experiments coupled with state-of-the art ab initio quantum chemistry methods. The approach involves computing the most accurate potential energy surface (PES) possible using state-of-the art electronic structure methods, followed by computing rotational and rovibrational energy levels using an exact variational method to solve the nuclear Schrödinger equation. Then, reliable experimental data from high-resolution experiments is used to refine the ab initio PES in order to improve the accuracy of the computed energy levels and transition energies. From the refinement step, we have been able to achieve an accuracy of approximately 0.015 cm-1 for rovibrational transition energies, and even better for purely rotational transitions. This combined "experiment / theory" approach allows for determination of essentially a complete line list, with hundreds of millions of transitions, and having the transition energies and intensities be highly accurate. Our group has successfully applied this approach to determine highly accurate line lists for NH3, CO2 and isotopologues, and SO2 and isotopologues. Here I will report our latest results for CO2 and SO2 including all isotopologues. Comparisons to the available data in HITRAN2012 and other available databases will be shown, though we note that our line lists for SO2 are significantly more complete than any other databases. Since it is important to span a large temperature range in order to model the spectral signature of Venus as well as exoplanets, we will demonstrate how the spectra change on going from low temperatures (100 K) to higher temperatures (500 K to 1500 K).

potential energy surface (PES)5405 PLANETARY SCIEN↗

First detection of the O-18 isotope of methanol

Interstellar CH3(O-18)H has been detected using NASA's 70-m antenna at Tidbinbilla. The 2(0)-3(-1) transition at 11.6 GHz was detected in absorption at two positions in the direction of Sgr B2. The profile shapes were similar to those for the corresponding transitions of CH3OH and (C-13)H3OH, containing velocity components centered near 64 and 80 km/s. Abundance ratios were derived using the simplest assumptions. The O-16/O-18 ratio was 210 + or - 40; the value would be larger after correction for radiation trapping but still well below the terrestrial value of 489. The (C-13)H3OH/CH3(O-18)H ratio was 7.5 + or - 1.0, above the value (5.5) derived from terrestrial C-12/C-12 and O-16/O-18 ratios, but close to the isotope abundance ratio (9.0) determined from formaldehyde observations. In view of the complexity of the methanol energy-level diagram, the similarity suggests that excitation of the lowest energy levels is largely collisional.

Gardner, F. F.↗

Kinetic model for the vibrational energy exchange in flowing molecular gas mixtures

The present study is concerned with the development of a computational model for the description of the vibrational energy exchange in flowing gas mixtures, taking into account a given number of energy levels for each vibrational degree of freedom. It is possible to select an arbitrary number of energy levels. The presented model uses values in the range from 10 to approximately 40. The distribution of energy with respect to these levels can differ from the equilibrium distribution. The kinetic model developed can be employed for arbitrary gaseous mixtures with an arbitrary number of vibrational degrees of freedom for each type of gas. The application of the model to CO2-H2ON2-O2-He mixtures is discussed. The obtained relations can be utilized in a study of the suitability of radiation-related transitional processes, involving the CO2 molecule, for laser applications. It is found that the computational results provided by the model agree very well with experimental data obtained for a CO2 laser. Possibilities for the activation of a 16-micron and 14-micron laser are considered.

Offenhaeuser, F.↗