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All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

The Influence of Static and Rotating Magnetic Fields on Heat and Mass Transfer in Silicon Floating Zones

Hear and mass transfer in float-zone processing are strongly influenced by convective flows in the zone. They are caused by buoyancy convection, thermocapillary (Marangoni) convection, or artificial sources such as rotation and radio frequency heating. Flows in conducting melts can be controlled by the use of magnetic fields, either by damping fluid motion with static fields or by generating a def@ned flow with rotating fields. The possibilities of using static and rotating magnetic fields in silicon floating-zone growth have been investigated by experiments in axial static fields up to ST and in transverse rotating magnetic fields up to 7.S mT. Static fields of a few 100 MT already suppress most striations but are detrimental to the radial segregation by introducing a coring effect. A complete suppression of dopant striations caused by time-dependent thermocapillary convection and a reduction of the coring to insignificant values, combined with a shift of the axial segregation profile towards a more diffusion-limited case, is possible with static fields ? 1T. However, under certain conditions the use of high axial magnetic fields can lead to the appearance of a new type of pronounced dopant striations, caused by thermoelec:romagnetic convection. The use of a transverse rotating magnetic field influences the microscopic segregation at quite low inductions, of the order of a few mT. The field shifts time-dependent flows and the resulting striation patterns from a broad range of low frequencies at high amplitudes to a few high frequencies at low amplitudes

Croell, Arne↗
NASA NTRS2017

The Effect of Firn-Aquifer Drainage on the Greenland Subglacial System or Subglacial Efficiency and Storage Modified by the Temporal Pattern of High-Elevation Meltwater Input

Ice flow in marginal region of the Greenland Ice Sheet dynamically responds to summer melting as surface meltwater is routed through the supraglacial hydrologic system to the bed of the ice sheet via crevasses and moulins. Given the expected increases in surface melt production and extent, and the potential for high elevation surface-to-bed connections, it is imperative to understand how meltwater delivered to the bed from different high-elevation supraglacial storage features affects the evolution of the subglacial hydrologic system and associated ice dynamics. Here, we use the two-dimensional subglacial hydrologic model, GLaDS, which includes distributed and channelized water flow, to test how the subglacial system of an idealized outlet glacier responds to cases of high-elevation firn-aquifer-type and supraglacial-lake-type englacial drainage over the course of 5 years. Model outputs driven by these high elevation drainage types are compared to steady-state model results, where the subglacial system only receives the 1980- 2016 mean MERRA-2 runoff via low-elevation moulins. Across all experiments, the subglacial hydrologic system displays inter-annual memory, resulting in multiyear declines in subglacial pressure during the onset of seasonal melting and growth of subglacial channels. The gradual addition of water in firn-aquifer-type drainage scenarios resulted in small increases in subglacial water storage but limited changes in subglacial efficiency and channelization. Rapid, supraglacial- lake-type drainage resulted in short-term local increases in subglacial water pressure and storage, which gave way to spatially extensive decreases in subglacial pressure and downstream channelization. These preliminary results suggest that the character of high-elevation englacial drainage can have a strong, and possibly outsized, control on subglacial efficiency throughout the ablation zone. Therefore, understanding both how high elevation meltwater is stored supraglacially and the probability of crevassing at high elevations will play an important role in how the subglacial system, proglacial discharge and ice motion will respond to future increases in surface melt production and runoff.

Andrews, Lauren C.↗
NASA NTRSDate not supplied

Progress in Magnetic Gearing for Aeronautics and Space Applications

Magnetic gears harness the magnetic force between non-contacting sets of permanent magnets. They achieve a gear ratio through the geometry and constrained motion of the magnets or the transformation of the magnetic fields by carefully shaped soft magnetic material. Their non-contact nature eliminates the need for gear lubrication and the wear mechanisms associated with mechanical contact. Magnetic gears have the potential to reduce the strong, tonal vibration and noise that is inherent to mechanical gears. Magnetic gears are also easily integrated into electric machines because they rely on the same physics and utilize the same materials and many of the same components. For these reasons and the invention of higher performing magnetic gear configurations over the past 20 years, magnetic gears have received growing attention for aerospace applications. This presentation summarizes the motivation for studying magnetic gears and the progress made in developing the technology to meet the demanding requirements of aerospace applications. The focus is on the development completed and ongoing at NASA, but SBIR projects in the field are summarized. The discussion focuses on the application of magnetic gears and magnetically-geared motors in electrified aircraft propulsion systems and actuation systems for space mechanisms. The NASA work includes the design, optimization, and testing of magnetic gears and magnetically-geared motors for electrified vertical takeoff and landing aircraft and the design and ambient environment testing of a magnetically-geared actuator for use in extremely cold and dusty space environments. The presentation concludes with thoughts on the technical barriers to adoption and potentially fruitful topics for future research.

Justin J. Scheidler↗
DOE OSTI2021

Ergodic and nonergodic many-body dynamics in strongly nonlinear lattices

The study of nonlinear oscillator chains in classical many-body dynamics has a storied history going back to the seminal work of Fermi et al. [Los Alamos Scientific Laboratory Report No. LA-1940, 1955 (unpublished)]. Here, we introduce a family of such systems which consist of chains of N harmonically coupled particles with the nonlinearity introduced by confining the motion of each individual particle to a box or stadium with hard walls. The stadia are arranged on a one-dimensional lattice but they individually do not have to be one dimensional, thus permitting the introduction of chaos already at the lattice scale. For the most part we study the case where the motion is entirely one dimensional. We find that the system exhibits a mixed phase space for any finite value of N . Computations of Lyapunov spectra at randomly picked phase space locations and a direct comparison between Hamiltonian evolution and phase space averages indicate that the regular regions of phase space are not significant at large system sizes. While the continuum limit of our model is itself a singular limit of the integrable sinh Gordon theory, we do not see any evidence for the kind of nonergodicity famously seen in the work of Fermi et al. Finally, we examine the chain with particles confined to two-dimensional stadia where the individual stadium is already chaotic and find a much more chaotic phase space at small system sizes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A Quantum-mechanical Treatment of Electron Broadening in Strong Magnetic Fields

Abstract Spectral line-shape fitting is an extremely useful tool in determining the gravity of white dwarf stars. This method is so far limited to nonmagnetic white dwarfs largely because the theory of line broadening in high magnetic fields is not as complete as in the nonmagnetic case. Current Stark+Zeeman models treat plasma particles classically and ignore the motion of the nucleus. We develop the formalism for a quantum-mechanical treatment of the perturbing electrons and include the nuclear motion as part of the broadening and explore their relative importance. The conditions we explore are those found in white dwarf and neutron star atmospheres. We find that, contrary to previous studies, the quantized perturbing electrons create more broadening than perturbers on a straight-path trajectory. Additionally, the quantization of the plasma electrons gives rise to resonances away from the line center. The nuclear motion creates an additional electric field, which also leads to an increase in line broadening; however, this effect in neutron star atmospheres is not as large as previously estimated. This suggests that neutron star spectral lines are sensitive to density and that their mass and radius can be obtained from spectral line fitting, which would help constrain the neutron star equation of state.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1994

Motion of the heliospheric termination shock. 2: Energy loss due to energetic particle acceleration

We present a generalization of earlier analysis of the motion of the heliospheric termination shock in response to heliospheric disturbances (Barnes, 1993) (paper 1), to allow jump conditions that include an energy sink at the shock front. The motivation for this study is that acceleration of the anomalous cosmic ray component may in fact represent such a sink. We have idealized the situation by assuming an infinitely thin shock parameterized by a quantity lambda(0 less than or equals lambda less than or equals 1), defined as the fraction of solar wind energy that is lost due to acceleration of the energetic particle component. If the sink is strong (consuming, say, 50% or more of the incident solar wind energy), the model leads to the following principal conclusions: (1) the shocked plasma would be much denser and cooler than in the standard gasdynamic case, thereby leading to more favorable conditions for direct observation of the shocked plasma; (2) the equilibrium shock position would be slightly farther (less than 10%) from the Sun than in the standard model; (3) as in the gasdynamic case, the shock would normally be in motion, so that the instantaneous position of the termination shock is not determined by interstellar conditions but by the recent history of the wind that has passed through the termination shock; and (4) the response of the shock to upstream disturbances would be similar to the response in the gasdynamic case, but the speed of the new termination shock would be somewhat smaller (probably by a f actor of 4 or less). We estimate that this speed is typically, approximately a few tens of kilometers per second corresponding to an inward or outward excursion of order of less than 1 to several AU, rather less than conventional estimates of several tens of AU.

Barnes, Aaron↗
DOE OSTI2022

Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study

We theoretically monitor the photoinduced ππ* → nπ* internal conversion process in 4-thiouracil (4TU), triggered by an optical pump. The element-sensitive spectroscopic signatures are recorded by a resonant X-ray probe tuned to the sulfur, oxygen, or nitrogen K-edge. We employ high-level electronic structure methods optimized for core-excited electronic structure calculation combined with quantum nuclear wavepacket dynamics computed on two relevant nuclear modes, fully accounting for their quantum nature of nuclear motions. We critically discuss the capabilities and limitations of the resonant technique. For sulfur and nitrogen, we document a pre-edge spectral window free from ground-state background and rich with ππ* and nπ* absorption features. The lowest sulfur K-edge shows strong absorption for both ππ* and nπ*. In the lowest nitrogen K-edge window, we resolve a state-specific fingerprint of the ππ* and an approximate timing of the conical intersection via its depletion. A spectral signature of the nπ* transition, not accessible by UV–vis spectroscopy, is identified. The oxygen K-edge is not sensitive to molecular deformations and gives steady transient absorption features without spectral dynamics. Here, the ππ*/nπ* coherence information is masked by more intense contributions from populations. Altogether, element-specific time-resolved resonant X-ray spectroscopy provides a detailed picture of the electronic excited-state dynamics and therefore a sensitive window into the photophysics of thiobases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Elucidating the Mechanism of Helium Evaporation from Liquid Water

Here, we investigate the evaporation of trace amounts of helium solvated in liquid water using molecular dynamics simulations and theory. Consistent with experimental observations, we find a super-Maxwellian distribution of kinetic energies of evaporated helium. This excess of kinetic energy over typical thermal expectations is explained by an effective continuum theory of evaporation based on a Fokker–Planck equation, parametrized molecularly by a potential of mean force and position-dependent friction. Using this description, we find that helium evaporation is strongly influenced by the friction near the interface, which is anomalously small near the Gibbs dividing surface due to the ability of the liquid–vapor interface to deform around the gas particle. Our reduced description provides a mechanistic interpretation of trace gas evaporation as the motion of an underdamped particle in a potential subject to a viscous environment that varies rapidly across the air–water interface. From it we predict the temperature dependence of the excess kinetic energy of evaporation, which is yet to be measured.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Wind-tunnel investigation to determine the low speed yawing stability derivatives of a twin jet fighter model at high angles of attack

An investigation was conducted to determine the low-speed yawing stability derivatives of a twin-jet fighter airplane model at high angles of attack. Tests were performed in a low-speed tunnel utilizing variable-curvature walls to simulate pure yawing motion. The results of the study showed that at angles of attack below the stall the yawing derivatives were essentially independent of the yawing velocity and sideslip angle. However, at angles of attack above the stall some nonlinear variations were present and the derivatives were strongly dependent upon sideslip angle. The results also showed that the rolling moment due to yawing was primarily due to the wing-fuselage combination, and that at angles of attack below the stall both the vertical and horizontal tails produced significant contributions to the damping in yaw. Additionally, the tests showed that the use of the forced-oscillation data to represent the yawing stability derivatives is questionable, at high angles of attack, due to large effects arising from the acceleration in sideslip derivatives.

Coe, P. L., Jr.↗
NASA NTRS1979

Effects of truncation in modal representations of thermal convection

The Galerkin (including single-mode and Lorenz) equations were examined for convection in a sphere to determine which physical processes are neglected when the equations of motion are truncated too severely. The conclusions were tested by calculating solutions to the equations of motion for different values of the Rayleigh number and for different values of the limit of the horizontal spatial resolution. It was shown that the transitions from steady state to periodic, then to aperiodic convection depend not only on the Rayleigh number but also very strongly on the horizontal resolution. One of the effects of truncation is to enhance the high wavenumber end of the kinetic energy and thermal variance spectra. The numerical examples indicate that as long as the kinetic energy spectrum decreases with wavenumber, a truncation gives a qualitatively correct solution.

Marcus, P. S.↗
NASA NTRS1982

The effect of corotating interaction regions on the propagation of relativistic cosmic rays in the heliosphere

This paper questions the validity of modulation theories that ignore the presence of large regions of enhanced magnetic field in the heliosphere. The scatter-free and diffusive motion of relativistic cosmic rays is simulated in models of the heliospheric magnetic field, which include compressed field structures representing the corotating interaction regions that are believed to be present in the interplanetary medium throughout most of the solar cycle. It is found that the strong field gradients associated with these regions greatly perturb the drift pattern anticipated for simple Parkerian fields, and thus the expected streaming of cosmic rays from over the poles or along the current sheet, during consecutive solar cycles, no longer holds.

Thomas, B. T.↗
NASA NTRS1989

High-resolution near-infrared spectroscopy of water dimer

High-resolution near-infrared spectra are reported for all of the O-H stretch vibrational bands of the water dimer. The four O-H vibrations are characterized as essentially independent proton-donor or proton-acceptor motions. In addition to the rotational and vibrational information contained in these spectra, details are obtained concerning the internal tunneling dynamics in both the ground and excited vibrational states. These results show that, for tunneling motions which involve the interchange of the proton donor and acceptor molecules, the associated frequencies decrease substantially due to vibrational excitation. The predissociation lifetimes for the various states of the dimer are determined from linewidth measurements. These results clearly show that the predissociation dynamics is strongly dependent on the tunneling states, as well as the Ka quantum number, indicating that the internal tunneling dynamics plays an important role in determining the dissociation rate in this complex.

Huang, Z. S.↗
NASA NTRS1957

Correlation, evaluation, and extension of linearized theories for tire motion and wheel shimmy

An evaluation is made of the existing theories of a linearized tire motion and wheel shimmy. It is demonstrated that most of the previously published theories represent varying degrees of approximation to a summary theory developed in this report which is a minor modification of the basic theory of Von Schlippe and Dietrich. In most cases where strong differences exist between the previously published theories and summary theory, the previously published theories are shown to possess certain deficiencies. A series of systematic approximations to the summary theory is developed for the treatment of problems too simple to merit the use of the complete summary theory, and procedures are discussed for applying the summary theory and its systematic approximations to the shimmy of more complex landing-gear structures than have previously been considered. Comparisons of the existing experimental data with the predictions of the summary theory and the systematic approximations provide a fair substantiation of the more detailed approximate theories.

Smiley, Robert F↗
NASA NTRS1999

The Influence of Static and Rotating Magnetic Fields on Heat and Mass Transfer in Silicon Floating Zones

Heat and mass transfer in float-zone processing are strongly influenced by convective flows in the zone. They are caused by buoyancy convection, thermocapillary (Marangoni) convection, or artificial sources such as rotation and radio-frequency heating. Flows in conducting melts can be controlled by the use of magnetic fields, either by damping fluid motion with static fields or by generating a defined flow with rotating fields. The possibilities of using static and rotating magnetic fields in silicon floating-zone growth have been investigated by experiments in axial static fields up to 5 T and in transverse rotating magnetic fields up to 7.5 mT. Static fields of a few 100 mT already suppress most striations but are detrimental to the radial segregation by introducing a coring effect. A complete suppression of dopant striations caused by time-dependent thermocapillary convection and a reduction of the coring to insignificant values, combined with a shift of the axial segregation profile toward a more diffusion-limited case, is possible with static fields greater than or equal to 1 T. However, under certain conditions the use of high axial magnetic fields can lead to the appearance of a new type of pronounced dopant striations, caused by thermoelectromagnetic convection. The use of a transverse rotating magnetic field influences the microscopic segregation at quite low inductions, of the order of a few millitesla. The field shifts time- dependent flows and the resulting striation patterns from a broad range of low frequencies at high amplitudes to a few high frequencies at low amplitudes.

Croll, A.↗
NASA NTRS1999

Dynamics of Single Chains of Suspended Ferrofluid Particles

We present an experimental study of the dynamics of isolated chains made of super-paramagnetic particles under the influence of a magnetic field. The motivation of this work is to understand if the chain fluctuations exist and, if it does, how does the fluctuation affect chain aggregation. We find that single chains strongly fluctuate and that the characteristic frequency of their fluctuations is inversely proportional to the magnetic field strength. The higher the field the lower the characteristic frequency of the chain fluctuations. In the high magnetic field limit, chains behave like rigid rods without any internal motions. In this work, we used ferrofluid particles suspended in water. These particles do not have any intrinsic magnetization. Once a magnetic field is applied, a dipole moment is induced in each particle, proportional to the magnetic field. A dipolar magnetic interaction then occurs between particles. If dipole-dipole magnetic energy is higher than the thermal energy, the result is a structure change inside the dipolar fluid. The ratio of these two energies is expressed by a coupling constant lambda as: lambda = (pi(a(exp 3))(chi(exp 2))(mu(sub 0))(H(sub 0))(exp 2))/18kT Where a is the particle radius, mu(sub 0) is the vacuum magnetic permeability, H(sub 0) the applied magnetic field, k the Boltzmann constant and T the absolute temperature. If lambda > 1, magnetic particles form chains along the field direction. The lateral coalescence of several chains may form bigger aggregates especially if the particle volume fraction is high. While many studies and applications deal with the rheological properties and the structural changes of these dipolar fluids, this work focuses on the understanding of the chain dynamics. In order to probe the chain dynamics, we used dynamic light scattering (DLS) in self-beating mode as our experimental technique. The experimental geometry is such that the scattering plane is perpendicular to the magnetic field. Therefore, only motions in this plane are probed. A very dilute sample of a ferrofluid emulsion with a particle volume fraction of 10(exp -5) is used in this experiment. We chose such a low volume fraction to avoid multiple light scattering as well as lateral chain-chain aggregation. DLS measures the dynamic structure factor S(q,t) of the sample (q is the scattering wave vector, t is the time). In the absence of the magnetic field, identical particles of ferrofluid droplets are randomly distributed and S(q,t) reduces to exp(-q(exp 2)2D(sub 0)t). D(sub 0)=(kT/(6(pi)(eta)(a)) is the diffusion coefficient of Brownian particles (where Xi = (6(pi)(eta)(a)) is the Stokes frictional coefficient of a spherical particle in a fluid of viscosity eta). If interactions or polydispersity can not be ignored, an effective diffusion coefficient is introduced. Formally, D(sub eff) is defined as: D(sub eff) = - q(exp -2) partial derivative of (ln(S(q,t)) with respect to time, as t goes to 0. D(sub eff) reduces to D(sub 0) if no interactions and only a few particles size are present. Therefore, we can use DLS to measure particle size. The particle radius was found to be a=0.23 mu m with 7% of polydispersity. In this case, if we vary the scattering angle theta (and so q) we do not have any change in the measured diffusion coefficient: it is q-independent. When a magnetic field is applied, particles aggregate into chains if lambda > 1. We first studied the kinetics of the chain formation when lambda = 406. At a fixed scattering angle, we measured diffusion coefficient D(sub eff) as a function of time. Experimentally, we find that D(sub eff) decreases monotonously with time. Physically, this means that chains are becoming longer and longer. Since we are only sensitive to motions in the scattering plane and since chains have their main axis perpendicular to this plane, the measured diffusion coefficient is the trans-verse diffusion coefficient. We can relate D(sub eff) to the mean number of particles per chain N(t) at a given time and to the diffusion coefficient of an isolated particle D(sub 0) as D(sub eff)=f(N(t))D(sub 0). Since f(N) is known from other recent work, N can be expressed as a function of the time. We found a square root dependency: N(t) proportional to the square root of t. As expected for very low volume fraction, this behavior is characteristic of a diffusion-limited aggregation as suggested by several authors and by our previous work. In this study, we focus on the dependence of the effective diffusion coefficient on the scattering angle and the magnetic field strength. After the magnetic field is applied (lambda = 406) for a long time, typically 6 hours, kinetics of chain formation becomes very slow. Chain size does not vary much over the next hour period. Thus, we can perform different interesting experiments. First, at a fixed magnetic field, we measure the effective diffusion coefficient as a function of the scattering angle (from 5 to 130 deg). Our results show that the measured diffusion coefficient increases linearly with the scattering angle: D(sub eff) proportional to q. If we do the same experiment for different lambda values, D(sub eff) depends on lambda as D(sub eff) proportional to lambda(exp -1/2). We also find for different lambda values that the same asymptotic D(sub eff) value is obtained when q approaches zero. The angle dependency of D(sub eff) suggests that an additional motion exists besides chain drifting. Chain size is constant during experiment, which was verified by measuring the same diffusion coefficient at the beginning and at the end of the angle switching. If chains are rigid, D(sub eff) is independent of q. Therefore, we found that D(sub eff) not only measures the motion of the entire chain but also its internal fluctuations. These internal motions are the fluctuations of the particles in the chain. To understand the q dependency of D(sub eff), let us look at the probing length used. In our study, the characteristic length scale probed is l=2pi/q which is in the range of 0.9<l/a<20. When l is much larger than the particle radius (l/a going to infinity) we are mainly sensitive to the center of mass diffusion of the chain. D(sub eff) is then the diffusion of the entire chain and depends only on N but not on q and lambda. The value D(sub eff) allows us to obtain the number of particles per chain N. In the opposite limit (i.e. l/a < 1), we are sensitive to motions on the size of individual particles. The main contributions to the measured diffusion coefficient come from internal motions of the chains (i.e. particles' fluctuations inside the chain). We investigated also the effect of the chain size on D(sub eff). For the same value of the magnetic interaction lambda and different chain sizes, we found that the slope of D(sub eff) versus q decreases when N increases as a power law D(sub eff) proportional to N(exp -0.7). This is an important behavior because this means that the longer the chain the slower its internal fluctuations besides the whole chain motion.

Cutillas, S.↗
NASA NTRS2003

Nonlinear Flutter Aspects of the Flexible HSCT Semispan Model

The nonlinear aspects that lead to the flutter of an High-Speed Civil Transport (HSCT) Flexible Semispan Model are analyzed. A hierarchy of spectral moments was used to determine the characteristics of the aerodynamic loading and structural strains and motions. The results show that the frequency of the bending motion of the wing varied significantly as the Mach number was increased between 0.90 and 0.97. Examination of the pressure coefficients in terms of mean value and fluctuations showed that the flow characteristics over the wing changed significantly around a Mach number of 0.97. A strong shock was identified near the trailing edge. Nonlinear analysis of the pressure fluctuations, under these conditions, showed nonlinear coupling involving low-frequency components at pressure locations where the mean value was at a local minimum. This shows that the aerodynamic forces acting on the model had nonlinearly coupled frequency components. The results presented here show how nonlinear analysis tools can be used to identify nonlinear aspects of the flutter phenomenon which are needed in the validation of nonlinear computational methodologies. Keywords: Nonlinear aeroelasticity, Flutter, Bispectrum.

Hajj, Muhammad R.↗
NASA NTRS2005

Asteroid Shape Reconstruction From Radar Observations

I estimate near-Earth asteroid 1992 SK's physical properties from radar delay-Doppler images, Doppler-only echo spectra and optical lightcurves. The images are not very strong, but place up to 20 (40 m by 160 m) pixels on the asteroid. The radar tracks are confined to subradar latitudes between 20 and 40 degrees but have complete rotational phase coverage. The echo spectra and optical lightcurves span approx.80 degrees of sky motion, providing geometric leverage to constrain the pole direction. The optical lightcurves are essential to accurate determination of the asteroid's shape and spin state. The asteroid is approx.1.4 km in maximum extent and mildly asymmetric, with an elongation of approx.1.5 and relatively subdued topography. The radar albedo is about 0.13 and the optical albedo about 0.3. The circular polarization ratio for the object is about 0.34, implying typical cm-scale surface roughness. I estimate the asteroid's period to be 7.3182+/-0.0003 hours and its pole direction as (99deg+/-5deg,-3deg+/-5deg) in ecliptic coordinates. The radar-refined orbital solution accurately predicts planetary close approaches between the years 826 and 2690. I have used my model to predict salient characteristics of radar images and optical lightcurves obtainable during the asteroid's March 2006 approach.

Busch, Michael J.↗
NASA NTRS2011

Initiating Molecular Growth in the Interstellar Medium via Dimeric Complexes of Observed Ions and Molecules

A feasible initiation step for particle growth in the interstellar medium (ISM) is simulated by means of ab quantum chemistry methods. The systems studied are dimer ions formed by pairing nitrogen containing small molecules known to exist in the ISM with ions of unsaturated hydrocarbons or vice versa. Complexation energies, structures of ensuing complexes and electronic excitation spectra of the encounter complexes are estimated using various quantum chemistry methods. Moller-Plesset perturbation theory (MP2, Z-averaged perturbation theory (ZAP2), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)), and density functional theory (DFT) methods (B3LYP) were employed along with the correlation consistent cc-pVTZ and aug-cc-pVTZ basis sets. Two types of complexes are predicted. One type of complex has electrostatic binding with moderate (7-20 kcal per mol) binding energies, that are nonetheless significantly stronger than typical van der Waals interactions between molecules of this size. The other type of complex develops strong covalent bonds between the fragments. Cyclic isomers of the nitrogen containing complexes are produced very easily by ion-molecule reactions. Some of these complexes show intense ultraviolet visible spectra for electronic transitions with large oscillator strengths at the B3LYP, omegaB97, and equations of motion coupled cluster (EOM-CCSD) levels. The open shell nitrogen containing carbonaceous complexes especially exhibit a large oscillator strength electronic transition in the visible region of the electromagnetic spectrum.

Bera, Partha P.↗