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The results of ab-initio calculations are reported for (1) small transition metal clusters and (2) potential energy surfaces for chemical reactions important in hydrogen combustion and high temperature air chemistry.
A consistent theory for dealing with transport phenomena in stellar atmospheres starting with the kinetic equations and introducing three cases (LTE, partial LTE, and non-LTE) was developed. The consistent hydrodynamical equations were presented for partial-LTE, the transport coefficients defined, and a method shown to calculate them. The method is based on the numerical solution of kinetic equations considering Landau, Boltzmann, and Focker-Planck collision terms. Finally a set of results for the transport coefficients derived for a partially ionized hydrogen gas with radiation was shown, considering ionization and recombination as well as elastic collisions. The results obtained imply major changes is some types of theoretical model calculations and can resolve some important current problems concerning energy and mass balance in the solar atmosphere. It is shown that energy balance in the lower solar transition region can be fully explained by means of radiation losses and conductive flux.
Analytical and experimental techniques for modeling the aerothermodynamics of hypersonic flight are assessed, together with the problems which will be encountered in developing reusable hypersonic vehicles. Emphasis is placed on a numerical coupling between a nonequilibrium chemistry model and hypersonic flow kinematics. Finite difference and finite element descriptions of flow fields in which molecules encounter a shock wave and undergo various motion (and thereby energy) transformations are discussed. The effects of artificial smearing of the shock wave are considered in terms of the resulting effects on the distribution of the energies and chemical composition of the transition region. Results are provided from schlieren photographs of shock-tube experiments, Navier-Stokes calculations of axisymmetric flow over a conical body, and calculations using a spectral multidomain approach for chemically reacting flows.
Calculations of the excited states of the Ag3 molecule are reported. The excitation energies, geometries, derived harmonic frequencies, and transition moments are given and discussed. The results of other calculations of the excited states are reviewed and assessed.
Energy levels and electric dipole radiative transitions were determined for O III. The wavefunctions for the bound and continuum states were derived by solving coupled integrodifferential equations in the close-coupling approximation with the aid of two methods, the R-matrix and linear algebraic methods. Configuration interaction wavefunctions are presented for eight states of the O IV target with configurations of 2s(x)sp(y) (x + y = 3). Oscillator strengths are calculated for the transitions between, and photoionization cross sections from, bound states of O III with configurations of 2s(x)2p(y)nl (for n of not greater than 10 and l of not greater than 3).
The photoabsorption and fluorescence cross sections of Cl2 were measured in the 50 to 105 nm region. Excitation of Cl2 in the 90 to 109 nm region emits two UV bands with peaks at 258 and 307 nm. The emission bands are attributed to the Cl2(D' to A') transition that is produced by the energy transfer from Cl*(4P 5/2) to Cl2. The Cl2(+)(A to X) emission band is produced at the excitation wavelengths shorter than 89 nm.
An experimental investigation of a low power arcjet plume was conducted using emission spectroscopy. A laboratory model arcjet incorporating a segmented anode was run on simulated hydrazine at a flow rate of 5 x 10(exp -5) kg/s. The complete visible spectrum measured in the exit plane of the arcjet showed the presence of N2, N2(+), NH, and H. Radial intensity profiles for the H alpha, H sub beta, and the NH A(sup 3)Pi yields X(sup 3)Sigma(0,0) transitions at four different axial locations were measured. These line of sight intensity measurements, spaced 0.05 mm apart, were deconvoluted to give the radial intensity distribution using an inverse Abel transformation. The ratio between the intensities from the H sub alpha and H sub beta transitions indicated a non-Boltzmann energy distribution between excited states in the plume. Axial intensity profiles taken on center line indicated the decay rate of excited states in the plume. An electron number density of 2 x 10(exp 13)/cu cm at the exit plane was determined based on Stark broadening of the H sub beta line. Rotational temperatures of 750 K, 1750 K, and 2500 K were determined for N2, N2(+), and NH respectively. The results demonstrate that the location of the current attachment on the anode has a measurable effect on the electronically excited species in the plume and that dissociation is the dominant frozen flow loss mechanism in low power arcjets.
The photoabsorption and fluorescence cross sections of Cl2 were measured in the 50 to 105 nm region. Excitation of Cl2 in the 90 to 109 nm region emits two UV bands with peaks at 258 and 307 nm. The emission bands are attributed to the Cl2 (D' to A') transition that is produced by the energy transfer from metastable Cl (4P 5/2) to Cl2. The Cl2(+) (A to X) emission band is produced at the excitation wavelengths shorter than 89 nm.
An example of a trajectory is given which is initially captured in an elliptic resonant orbit about the earth and then ballistically escapes the earth-moon system. This is demonstrated by a numerical example in three-dimensions using a planetary ephemeris. Another example shows a mechanism of how an elliptic orbit about the earth can increase its energy by performing a complex nonlinear transition to an elliptic orbit of a larger semi-major axis. Capture is also considered. An application of ballistic capture at the moon via an unstable periodic orbit using the four-body sun-earth-moon-S/C interaction is described.
The effect of the cylindrical symmetry imposed by the nearest-neighbor ions on the ionic levels and the emission spectra of a Li-like Kr ion immersed in hot and dense plasmas is investigated using the Stein et al. (1989) two-centered model extended to include computations of the line profiles, shifts, and widths, as well as the energy-level mixing and the forbidden transition probabilities. It is shown that the cylindrical symmetry mixes states with different orbital quantum numbers l, particularly for highly excited states, and, thereby, gives rise to forbidden transitions in the emission spectrum. Results are obtained for the variation of the ionic level shifts and mixing coefficients with the distance to the nearest neighbor. Also obtained are representative computed spectra that show the density effects on the spectral line profiles, shifts, and widths, and the forbidden components in the spectrum.
The topics addressed are: (1) eye safety revision of infrared MPE; (2) Tm:Ho dynamics characterization, which includes spectroscopy, laser experiments, and modeling; and (3) Q.M. model calculation, which includes energy levels, electric and magnetic dipole transition probabilities, lifetimes, branching ratios, absorption spectra, and emission spectra; (3) Q.M. model calculation; and (4) heat propagation in a laser rod.
Strong slow mode waves in the Pc 3-4 frequency range are found in the magnetosheath close to the magnetopause. We have studied these waves at one of the ISEE subsolar magnetopause crossings using the magnetic field, electric field, and plasma measurements. We use the pressure balance at the magnetopause to calibrate the Fast Plasma Experiment data versus the magnetometer data. When we perform such a calibration and renormalization, we find that the slow mode structures are not in pressure balance and small scale fluctuations in the total pressure still remain in the Pc 3-4 range. Energy in the total pressure fluctuations can be transmitted through the magnetopause by boundary motions. The Poynting flux calculated from the electric and magnetic field measurements suggests that a net Poynting flux is transmitted into the magnetopause. The two independent measurements show a similar energy transmission coefficient. The transmitted energy flux is about 18 percent of the magnetic energy flux of the waves in the magnetosheath. Part of this transmitted energy is lost in the sheath transition layer before it enters the closed field line region. The waves reaching the boundary layer decay rapidly. Little wave power is transmitted into the magnetosphere.
In this work we demonstrate that density functional theory (DFT) methods make an important contribution to understanding chemical systems and are an important additional method for the computational chemist. We report calibration calculations obtained with different functionals for the 55 G2 molecules to justify our selection of the B3LYP functional. We show that accurate geometries and vibrational frequencies obtained at the B3LYP level can be combined with traditional methods to simplify the calculation of accurate heats of formation. We illustrate the application of the B3LYP approach to a variety of chemical problems from the vibrational frequencies of polycyclic aromatic hydrocarbons to transition metal systems. We show that the B3LYP method typically performs better than the MP2 method at a significantly lower computational cost. Thus the B3LYP method allows us to extend our studies to much larger systems while maintaining a high degree of accuracy. We show that for transition metal systems, the B3LYP bond energies are typically of sufficient accuracy that they can be used to explain experimental trends and even differentiate between different experimental values. We show that for boron clusters the B3LYP energetics are not as good as for many of the other systems presented, but even in this case the B3LYP approach is able to help understand the experimental trends.
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.
The SN2 reaction between glycine and ammonia molecules with magnesium cation Mg2+ as a catalyst has been studied as a model reaction for Mg(2+)-catalyzed peptide bond formation using the ab initio Hartree-Fock molecular orbital method. As in previous studies of the uncatalyzed and amine-catalyzed reactions between glycine and ammonia, two reaction mechanisms have been examined, i.e., a two-step and a concerted reaction. The stationary points of each reaction including intermediate and transition states have been identified and free energies calculated for all geometry-optimized reaction species to determine the thermodynamics and kinetics of each reaction. Substantial decreases in free energies of activation were found for both reaction mechanisms in the Mg(2+)-catalyzed amide bond formation compared with those in the uncatalyzed and amine-catalyzed amide bond formation. The catalytic effect of the Mg2+ cation is to stabilize both the transition states and intermediate, and it is attributed to the neutralization of the developing negative charge on the electrophile and formation of a conformationally flexible nonplanar five-membered chelate ring structure.
At NASA Goddard, microcalorimeter arrays using superconducting transition edge sensor thermometers (TESs) are under development for high energy resolution X-ray astrophysics applications. We report on our studies of the superconducting transition in our Mo/Au-bilayer TES films including: low current measurements of the superconducting bilayer's resistance transition versus temperature on pixels with different normal metal absorber attachment designs and measured temperature scaling of the critical current and critical magnetic field.
The nuclear thermal rocket (NTR) is a proven, high thrust propulsion technology that has twice the specific impulse (I(sub sp) approx.900 s) of today's best chemical rockets. During the Rover and NERVA (Nuclear Engine for Rocket Vehicle Applications) programs, twenty rocket reactors were designed, built and ground tested. These tests demonstrated: (1) a wide range of thrust; (2) high temperature carbide-based nuclear fuel; (3) sustained engine operation; (4) accumulated lifetime; and (5) restart capability - everything required for affordable human missions beyond LEO. In NASA's recent Mars Design Reference Architecture (DRA) 5.0 study, the NTR was selected as the preferred propulsion option because of its proven technology, higher performance, lower IMLEO, versatile vehicle design, and growth potential. Furthermore, the NTR requires no large technology scale-ups since the smallest engine tested during the Rover program - the 25 klb(sub f) "Pewee" engine is sufficient for human Mars missions when used in a clustered engine configuration. The "Copernicus" crewed Mars transfer vehicle developed for DRA 5.0 was an expendable design sized for fast-conjunction, long surface stay Mars missions. It therefore has significant propellant capacity allowing a reusable "1-year" round trip human mission to a large, high energy near Earth asteroid (NEA) like Apophis in 2028. Using a "split mission" approach, Copernicus and its two key elements - a common propulsion stage and integrated "saddle truss" and LH2 drop tank assembly - configured as an Earth Return Vehicle / propellant tanker, can also support a short round trip (approx.18 month) / short orbital stay (60 days) Mars reconnaissance mission in the early 2030's before a landing is attempted. The same short stay orbital mission can be performed with an "all-up" vehicle by adding an "in-line" LH2 tank to Copernicus to supply the extra propellant needed for this higher energy, opposition-class mission. To transition to a reusable Mars architecture, Copernicus' saddle truss / drop tank assembly is replaced by an in-line tank and "star truss" assembly with paired modular drop tanks to further increase the vehicle's propellant capacity. Shorter "1-way" transit time fast-conjunction Mars missions are another possibility using this vehicle configuration but, as with reusability, increased launch mass is required. "Scaled down" versions of Copernicus (sized to a SLS lift capability of approx.70 t - 100 t) can be developed initially allowing reusable lunar cargo delivery and crewed landing missions, easy NEA missions (e.g., 2000 SG344 also in 2028) or an expendable mission to Apophis. Mission scenario descriptions, key vehicle features and operational characteristics are provided along with a brief discussion of NASA's current activities and its "pre-decisional" plans for future NTR development.
Solar Thermal Propulsion (STP) utilizes the sun’s thermal energy to create thrust, enabling rapid transit to interstellar medium via the Oberth Maneuver. For this, the system would fly very close to the sun, so an optical, “white” coating on a graphite substance is required to regulate the system’s temperature. However, standard heat shield coatings degrade over the STP heating profile of 2500 °K over multiple hours. Thus, an optical coating should be designed with the ability to control reflectance and microstructural evolution during operation.