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At least 199 records · Page 11

"Electrostructural Phase Changes" In Charged Particulate Clouds: Planetary and Astrophysical Implications

There is empirical evidence that freely-suspended triboelectrostatically charged particulate clouds of dielectric materials undergo rapid conversion from (nominally) monodispersed "aerosols" to a system of well-defined grain aggregates after grain motion or fluid turbulence ceases within the cloud. In United States Microgravity Laboratory Space Shuttle experiments USML-1 and USML-2, it was found that ballistically-energized grain dispersions would rapidly convert into populations of filamentary aggregates after natural fluid (air) damping of grain motion. Unless continuously disrupted mechanically, it was impossible to maintain a non-aggregated state for the grain clouds of sand-size materials. Similarly, ground- based experiments with very fine dust-size material produced the same results: rapid, impulsive "collapse" of the dispersed grains into well-defined filamentary structures. In both ground-based and microgravity experiments, the chains or filaments were created by long-range dipole electrostatic forces and dipole-induced dielectric interactions, not by monopole interactions. Maintenance of the structures was assisted by short-range static boundary adhesion forces and van der Waals interactions. When the aggregate containers in the USML experiments were disturbed after aggregate formation, the quiescently disposed filaments would rearrange themselves into fractal bundles and tighter clusters as a result of enforced encounters with one another. The long-range dipole interactions that bring the grains together into aggregates are a product of randomly-distributed monopole charges on the grain surfaces. In computer simulations, it has been shown that when the force vectors of all the random charges (of both sign) on a grain are resolved mathematically by assuming Coulombic interaction between them, the net result is a dipole moment on individual grains, even though the grains are electrically neutral insofar as there is no predominance, on their surface, of one charge sign over another. The random charges of both sign derive from natural grain-to-grain interactions that produce triboelectrification via charge exchange every time grain surfaces make contact with one another. The conversion from a random distribution of grains (upon which there are randomly distributed charges) into an organization of electrostatically-ordered aggregates, can be regarded (within the framework of granular-material science) as an "electrical or Coulombic phase change" of the particulate cloud. It is not totally dissimilar from the more normal phase-change concept in which, for example, a gas with long free-path-molecules suddenly becomes a solid as a result of structural ordering of the molecules (notably, also the result of electronic forces, albeit at a different scale). In both the gas-to-solid case, and the aerosol-to-aggregate case, the same materials and charges are present before and after the phase change, but their arrangement now has a higher degree of order and a lower-energy configuration. An input of energy into the system is required to reverse the situation. The aggregates in the USML experiments were observed to undergo at least two phase changes as noted above. The point about phase changes, and by implication, the "electrostructural" reorganizations in particulate clouds, is the following: (a) they can occur very rapidly, almost spontaneously, above a critical cloud density, (b) in going from a higher energy state to a lower energy state, they convert to a denser system, (c) energy must be required to reverse the situation, implying that energy is released during the high-to-low energy phase change. In applying this information to natural particulate clouds, some inferences can be made (it is stressed that reference is still to dielectric materials attracted by dipole forces). There are several natural settings to which the USML observations apply, and to which the phase-change implications likewise apply. Dense clouds of triboelectrically-charged, kinetically-energized grains are to be found in volcanic eruptions (particularly on earth), aeolian dust storms (particularly on Mars), meteorite impact ejecta curtains (on all planets), in "immature" debris rings around planets (e.g., that from which our own Moon may have condensed), and in gravitationally collapsing protoplanetary dust/planetesimal debris disks where dielectric granules are being increasingly brought into collisional relationships with one another (increasing both charge exchange and physical proximity). It is noted that in many of these cases, the degree of electrical charging on the grains is likely to be much higher than that in the USML experiments where charging was not enhanced above the "normal", naturally encountered level for the particular materials (quartz, glass, and various silicate minerals). Application of the phase-change concept suggests that volcanic, aeolian, and impact debris clouds may, under certain circumstances, undergo rapid, impulsive, or even catastrophic collapse into a denser state that will lead to rapid precipitation or fall-out of suspended particulates. Although this idea has been suggested previously by the author , the phase change concept possibly permits some new insights into cloud-system behavior. For example, in a protoplanetary debris disk, the work of gravity may suddenly be enhanced by electrostatically driven collapse of the system when materials reach a critical intergranular spacing or grain number density. This might reduce the rate of planet formation by orders of magnitude (considering the ratio of g-forces to electrostatic ones for very small grains in close proximity), and indeed, it might drive the collapse into a system configuration that would perhaps not be created by gravity alone. Additional information is contained in the original.

Marshall, J. R.↗

Computer Modeling of Electrostatic Aggregation of Granular Materials in Planetary and Astrophysical Settings

Electrostatic forces strongly influence the behavior of granular materials in both dispersed (cloud) systems and semi-packed systems. These forces can cause aggregation or dispersion of particles and are important in a variety of astrophysical and planetary settings. There are also many industrial and commercial settings where granular matter and electrostatics become partners for both good and bad. This partnership is important for human exploration on Mars where dust adheres to suits, machines, and habitats. Long-range Coulombic (electrostatic) forces, as opposed to contact-induced dipoles and van der Waals attractions, are generally regarded as resulting from net charge. We have proposed that in addition to net charge interactions, randomly distributed charge carriers on grains will result in a dipole moment regardless of any net charge. If grains are unconfined, or fluidized, they will rotate so that the dipole always induces attraction between grains. Aggregates are readily formed, and Coulombic polarity resulting from the dipole produces end-to-end stacking of grains to form filamentary aggregates. This has been demonstrated in USML experiments on Space Shuttle where microgravity facilitated the unmasking of static forces. It has also been demonstrated in a computer model using grains with charge carriers of both sign. Model results very closely resembled micro-g results with actual sand grains. Further computer modeling of the aggregation process has been conducted to improve our understanding of the aggregation process, and to provide a predictive tool for microgravity experiments slated for Space Station. These experiments will attempt to prove the dipole concept as outlined above. We have considerably enhanced the original computer model: refinements to the algorithm have improved the fidelity of grain behavior during grain contact, special attention has been paid to simulation time steps to enable establishment of a meaningful, quantitative time axis, and calibration of rounding accuracies have been conducted to test cumulative numerical influences in the model. The model has been run for larger grain populations, variable initial cloud densities, and we have introduced random net charging to individual grains, as well as a net charge to the cloud as a whole. The model uses 3 positive and 3 negative charges randomly distributed on each grain, with up to 160 grains contained within various size "boxes" that define the initial number densities in the clouds. Each charge represents localized charged region on a grain, but does not necessarily imply single quantized charge carriers. The Coulomb equations are then allowed to interact for each monopole: dipoles and any higher order charge coupling is a natural product of these "free" interactions over which the modeler exerts no influence. The charges are placed on surfaces of grains at random locations. A series of runs was conducted for neutral grains that had a perfect balance of negative and positive char carriers. Runs were also conducted with grains having additional fractional charges ranging between 0 and 1. By adding fractional charges of one sign, the model created grain populations in which all grains had excess charges the same sign, giving the cloud an overall net charge. This simulates clouds subjected to ionizing radiation (e. protoplanetary debris disk around a protosun), or any other process of charge biasing in a grain population (e.g., volcanic plumes). In another run series, random fractional charges of either sign were added to the grains so th some grains had a slight net positive charge while others had a slight net negative charge. This simulates triboelectrically-charged grain populations in which acquisition of an electron by one surface is at the expense creating a hole elsewhere. This dual sign charging was applied in two ways: in one case the cloud remained neutral by ensuring that all grain excess charges added to zero; in the other case, the cloud was permitted slight net char by not imposing a charge-balance condition. Additional information is contained in the original.

Marshall, J.↗

Interferometer Designs for the Terrestrial Planet Finder

The Terrestrial Planet Finder (TPF) is a space-based infrared interferometer that will combine high sensitivity and spatial resolution to detect and characterize planetary systems within 15 pc of our sun. TPF is a key element in NASA's Origins Program and is currently un- der study in its Pre-Project Phase. We review some of the interferometer designs that have been considered for starlight nulling, with particular attention to the architecture and subsystems of the central beam-combiner.

Lawson, P. R.↗

Molecular Modeling and Experimental Study of Nonlinear Optical Compounds: Mono-Substituted Derivatives of Dicyanovinylbenzene

A search for potential nonlinear optical (NLO) compounds has been performed using the Cambridge Structural Database and molecular modeling. We have studied a series of mono-substituted derivatives of dicyanovinylbenzene as the NLO properties of one of its derivatives (o-methoxy-dicyanovinylbenzene, DIVA) were described earlier. The molecular geometry in the series of the compounds studied was investigated with an X- ray analysis and discussed along with results of molecular mechanics and ab initio quantum chemical calculations. The influence of crystal packing on the molecular planarity has been revealed. Two new compounds from the series studied were found to be active for second harmonic generation (SHG) in the powder. The measurements of SHG efficiency have shown that the o-F- and p-Cl-derivatives of dicyanovinylbenzene are about 10 and 20- times more active than urea, respectively. The peculiarities of crystal structure formation in the framework of balance between the van der Waals and electrostatic interactions have been discussed. The crystal morphology of DIVA and two new SHG-active compounds have been calculated on the basis of their known crystal structures.

Timofeeva, Tatyana V.↗

The Surface Displacement Field of the November 8, 1997, Mw7.6 Manyi (Tibet) Earthquake Observed with ERS InSAR Data

ERS2 radar data acquired before and after the Mw7.6, Manyi (Tibet) earthquake of November 8, 1997, provide geodetic information about the surface displacement produced by the earthquake in two ways. (1) The sub-pixel geometric adjustment of the before and after images provides a two dimensional offset field with a resolution of approx, 1m in both the range (radar line of sight) and azimuth (satellite track) directions. Comparison of offsets in azimuth and range indicates that the displacement along the fault is essentially strike-slip and in a left-lateral sense. The offset map reveals a relatively smooth and straight, N78E surface rupture that exceeds 150 km in length, consistent with the EW plane of the Harvard CMT solution. The rupture follows the trace of a quaternary fault visible on satellite imagery (Tapponnier and Molnar, 1978; Wan Der Woerd, pers. comm.). (2) Interferometric processing of the SAR data provides a range displacement map with a precision of a few millimeters. The slip distribution along the rupture reconstructed from the range change map is a bell-shaped curve in the 100-km long central section of the fault with smaller, local maxima near both ends. The curve shows that the fault slip exceeds 2.2 m in range, or 6.2 in strike-slip, along a 30-km long section of the fault and remains above 1 m in range, approx. 3 m strike-slip, along most of its length. Preliminary forward modeling of the central section of the rupture, assuming a uniform slip distribution with depth, indicates that the slip occur-red essentially between 0 and the depth of 10 km, consistent with a relatively shallow event (Velasco et al., 1998).

Peltzer, G.↗

A Symmetry Breaking Experiment Aboard Mir and the Stability of Rotating Liquid Films

We discuss results from two parts of our study on the behavior of liquids under low-gravity conditions. The first concerns the Interface Configuration Experiment (ICE) aboard the Space Station Mir on the Mir-21/NASA-2 mission; for a certain 'exotic' container, distinct asymmetric liquid configurations are found as locally stable ones, even though the container itself is rotationally symmetric, in confirmation of mathematical results and numerical computations. The second investigation concerns the behavior of slowly rotating liquids; it is found that a rotating film instability observed previously in a physical experiment in 1-g, scaled to render gravity effects small, does not correspond to mathematical and computational results obtained for low gravity. These latter results are based on the classical equilibrium theory enhanced with a van der Waals potential of adhesion.

Concus, P.↗

Common In-Situ Consumable Production Plant for Robotic Mars Exploration

Utilization of extraterrestrial resources, or In-Situ Resource Utilization (ISRU), is viewed by the Human Exploration and Development of Space (HEDS) Enterprise as an enabling technology for the exploration and commercial development of space. A key subset of ISRU which has significant cost, mass, and risk reduction benefits for robotic and human exploration, and which requires a minimum of infrastructure, is In-Situ Consumable Production (ISCP). ISCP involves acquiring, manufacturing, and storing mission consumables from in situ resources, such as propellants, fuel cell reagents, and gases for crew and life support, inflation, science and pneumatic equipment. One of the four long-term goals for the Space Science Enterprise (SSE) is to 'pursue space science programs that enable and are enabled by future human exploration beyond low-Earth orbit - a goal exploiting the synergy with the human exploration of space'. Adequate power and propulsion capabilities are critical for both robotic and human exploration missions. Minimizing the mass and volume of these systems can reduce mission cost or enhance the mission by enabling the incorporation of new science or mission-relevant equipment. Studies have shown that in-situ production of oxygen and methane propellants can enhance sample return missions by enabling larger samples to be returned to Earth or by performing Direct Earth Return (DER) sample return missions instead of requiring a Mars Orbit Rendezvous (MOR). Recent NASA and Department of Energy (DOE) work on oxygen and hydrocarbon-based fuel cell power systems shows the potential of using fuel cell power systems instead of solar arrays and batteries for future rovers and science equipment. The development and use of a common oxygen/methane ISCP plant for propulsion and power generation can extend and enhance the scientific exploration of Mars while supporting the development and demonstration of critical technologies and systems for the human exploration of Mars.

Sanders, G. B.↗

Electrostatic Enhancement of Coagulation in Protoplanetary Nebulae

Microgravity experiments suggest that electrostatic forces (overwhelmed by normal Earth gravity) could greatly enhance cohesive strength of preplanetary aggregates. Cohesive forces may be 103 times larger than those for van der Waals adhesion. Additional information is contained in the original extended abstract.

Marshall, J.↗

Residual Distribution Schemes for Conservation Laws Via Adaptive Quadrature

This paper considers a family of nonconservative numerical discretizations for conservation laws which retains the correct weak solution behavior in the limit of mesh refinement whenever sufficient order numerical quadrature is used. Our analysis of 2-D discretizations in nonconservative form follows the 1-D analysis of Hou and Le Floch. For a specific family of nonconservative discretizations, it is shown under mild assumptions that the error arising from non-conservation is strictly smaller than the discretization error in the scheme. In the limit of mesh refinement under the same assumptions, solutions are shown to satisfy an entropy inequality. Using results from this analysis, a variant of the "N" (Narrow) residual distribution scheme of van der Weide and Deconinck is developed for first-order systems of conservation laws. The modified form of the N-scheme supplants the usual exact single-state mean-value linearization of flux divergence, typically used for the Euler equations of gasdynamics, by an equivalent integral form on simplex interiors. This integral form is then numerically approximated using an adaptive quadrature procedure. This renders the scheme nonconservative in the sense described earlier so that correct weak solutions are still obtained in the limit of mesh refinement. Consequently, we then show that the modified form of the N-scheme can be easily applied to general (non-simplicial) element shapes and general systems of first-order conservation laws equipped with an entropy inequality where exact mean-value linearization of the flux divergence is not readily obtained, e.g. magnetohydrodynamics, the Euler equations with certain forms of chemistry, etc. Numerical examples of subsonic, transonic and supersonic flows containing discontinuities together with multi-level mesh refinement are provided to verify the analysis.

Barth, Timothy↗

Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms

The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.

Partridge, Harry↗

Rotational Energy Transfer in N2

Using the N2-N2 intermolecular potential of van der Avoird et al. rotational energy transfer cross sections have been calculated using both the coupled state (CS) and infinite order sudden (IOS) approximations. The rotational energy transfer rate constants at 300 K, calculated in the CS approximation, are in reasonable agreement with the measurements of Sitz and Farrow. The IOS approximation qualitatively reproduces the dependence of the rate constants on the rotational quantum numbers, but consistently overestimates their magnitudes. The treatment of exchange symmetry will be discussed.

Huo, Winifred M.↗

Computer Simulation of the Forces Acting on the Polystyrene Probe Submerged into the Succinonitrile Near Phase Transition

Modeling approach to simulate both mesoscale and microscopic forces acting in a typical AFM experiment is presented. At mesoscale level interaction between the cantilever tip and the sample surface is primarily described by the balance of attractive Van der Waals and repulsive forces. The model of cantilever oscillations is applicable to both non-contact and "tapping" AFM. This model can be farther enhanced to describe nanoparticle manipulation by cantilever. At microscopic level tip contamination and details of tip-surface interaction can be simulated using molecular dynamics approach. Integration of mesoscale model with molecular dynamic model is discussed.

Bune, Andris V.↗

Working Toward Nanotube Composites

One of the most attractive applications of single-wall carbon nanotubes (SWNT) is found in the area of structural materials. Nanotubes have a unique combination of high strength, modulus, and elongation to failure, and therefore have potential to significantly enhance the mechanical properties of today's composites. This is especially attractive for the aerospace industry looking for any chance to save weight. This is why NASA has chosen to tackle this difficult application of SWNT. Nanotube properties differ significantly from that of conventional carbon fibers, and a whole new set of problems, including adhesion and dispersion in the adhesive polymer matrix, must be resolved in order to engineer superior composite materials. From recent work on a variety of applications it is obvious that the wide range of research in nanotubes will lead to advances in physics, chemistry, and engineering. However, the possibility of ultralightweight structures is what causes dreamers to really get excited. One of the important issues in composite engineering is aspect ratio of the fibers, since it affects load transfer in composites. Nanotube length was a gray area for years, since they are formed in bundles, making it impossible to monitor individual nanotube length. Even though bundles are observed to be tens and hundreds of microns long, they can be built of relatively short tubes weakly bound by Van der Waals forces. Nanotube length can be affected by subsequent purification and ultrasound processing, which has been necessary in order to disperse nanotubes and introduce them into a polymer matrix. Some calculations show that nanotubes with 10(exp 5) aspect ratio may be necessary to achieve good load transfer. We show here that nanotubes produced in our laser system are as much as tens of microns long and get cut into lengths of hundreds of nanometers during ultrasound processing. Nanotube length was measured by AFM on pristine nanotube specimens as well, as after sonication. In each case great care was taken to measure individual nanotubes, rather than bundles. Pristine nanotubes were collected on quartz substrates placed directly in the laser oven and exposed for 0.5 s. This results in an equal mix of bundles and individual nanotubes. Nanotube length measurements were limited practically by the lateral span of the AFM scanner, but nanotube length is certainly in excess of 20 micrometers.

Arepalli, Sivaram↗

Modelling Greenland Outlet Glaciers

The objective of this project was to develop simple yet realistic models of Greenland outlet glaciers to better understand ongoing changes and to identify possible causes for these changes. Several approaches can be taken to evaluate the interaction between climate forcing and ice dynamics, and the consequent ice-sheet response, which may involve changes in flow style. To evaluate the icesheet response to mass-balance forcing, Van der Veen (Journal of Geophysical Research, in press) makes the assumption that this response can be considered a perturbation on the reference state and may be evaluated separately from how this reference state evolves over time. Mass-balance forcing has an immediate effect on the ice sheet. Initially, the rate of thickness change as compared to the reference state equals the perturbation in snowfall or ablation. If the forcing persists, the ice sheet responds dynamically, adjusting the rate at which ice is evacuated from the interior to the margins, to achieve a new equilibrium. For large ice sheets, this dynamic adjustment may last for thousands of years, with the magnitude of change decreasing steadily over time as a new equilibrium is approached. This response can be described using kinematic wave theory. This theory, modified to pertain to Greenland drainage basins, was used to evaluate possible ice-sheet responses to perturbations in surface mass balance. The reference state is defined based on measurements along the central flowline of Petermann Glacier in north-west Greenland, and perturbations on this state considered. The advantage of this approach is that the particulars of the dynamical flow regime need not be explicitly known but are incorporated through the parameterization of the reference ice flux or longitudinal velocity profile. The results of the kinematic wave model indicate that significant rates of thickness change can occur immediately after the prescribed change in surface mass balance but adjustments in flow rapidly diminish these rates to a few cm/yr at most. The time scale for adjustment is of the order of a thousand years or so.

vanderVeen, Cornelis↗

A Model for Macromolecular Crystallization

Macromolecular crystallization is a complex process. involving a system which typically has 5 or more components (macromolecule, water, buffer + counter ion, and precipitant). Whereas small molecules have only several well defined contacts in the crystal lattice, macromolecules generally have 10's or even 100's of contacts between molecules. These can range from hydrogen bonds (direct or water-mediated), through van der Waals, hydrophobic, salt bridges, and ion-mediated contacts. The latter interactions are stronger and require some specificity in the molecular alignment, while the others are weaker, more prevalent, and more promiscuous, i.e., can often be readily broken and reformed between other sites. Formation of a consistent, ordered, 3D structure may be impossible in the absence of any or presence of too many strong interactions. Further complicating the process is the inherent structural asymmetry of monomeric single chain macromolecules. The process of crystal nucleation and growth involves the ordered assembly of growth units into a defined 3D lattice. We suggest that for many macromolecules, particularly those that are monomeric, this involves a preliminary solution-phase assembly process into a growth unit having some symmetry prior to addition to the lattice, recapitulating the initial stages of the nucleation process. If this model is correct then fluids and crystal growth models assuming a strictly monodisperse nutrient solution need to be revised. Experimental evidence, based upon face growth rate, AFM, and fluorescence energy transfer data, for a postulated model of the nucleation of tetragonal lysozyme crystals and how it transitions into crystal growth will be presented.

Pusey, Marc L.↗

Computer Simulation of the Forces Acting on a Submerged Polystyrene Probe as it Approaches the Succinonitrile Melt-Solid Interface

A Modeling approach to simulate both mesoscale and microscopic forces acting in a typical AFM experiment is presented. A mesoscale level interaction between the cantilever tip and the sample surface is primarily described by the balance of attractive Van der Waals and repulsive forces. Ultimately, the goal is to measure the forces between a particle and the crystal-melt interface. Two modes of AFM operation are considered in this paper - a stationary and a "tapping" one. The continuous mechanics approach to model tip-surface interaction is presented. At microscopic levels, tip contamination and details of tip-surface interaction are modeled using a molecular dynamics approach for the case of polystyrene - succinonitrile contact. Integration of the mesoscale model with a molecular dynamic model is discussed.

Bune, Andris V.↗

Rotational Energy Transfer and Collisional Induced Raman Linewidths in N2 Gas: Energy Transfer Rates - 1

Rotationally inelastic transitions of N2 have been studied in the coupled state (CS) and infinite-order-sudden (IOS) approximations, using the N2-N2 rigidrotor potential of van der Avoird et al. For benchmarking purposes, close coupling (CC) calculations have also been carried out over a limited energy range. The CC and CS cross sections have been obtained both with and without identical molecule exchange symmetry, whereas exchange was neglected in the IOS calculations. The CS results track the CC cross sections rather well; between 113 - 219 cm(exp -1) the average deviation is 14%. Comparison between the CS and IOS cross sections at the high energy end of the CS calculation, 500 - 680 cm(exp -1), shows that IOS is sensitive to the amount of inelasticity and the results for large DELTA J transitions are subject to larger errors. It is found that the state-to-state cross sections with even and odd exchange symmetry agree to better than 2% and are well represented as a sum of direct and exchange cross sections for distinguishable molecules, an indication of the applicability of a classical treatment for this system. This result, however, does not apply to partial cross sections for given total J, but arises from a near cancellation in summing over partial waves. In order to use rigid-rotor results for the calculation of effective rotational excitation rates of N2 in the v=1 vibrational level colliding with bath N2 molecules in the v=0 level, it is assumed that exchange scattering between molecules in different vibrational levels is negligible and direct scattering is independent of Y. Good agreement with room temperature experimental data is obtained. The effective rates determined using the IOS and energy corrected sudden (ECS) approximations are also in reasonable agreement with experiment, with the ECS results being somewhat better. The problem with a degeneracy factor in earlier cross section expressions for collisions between identical molecules is pointed out and corrected.

Huo, Winifred M.↗

Rotational Energy Transfer Cross Sections in N2-N2 Collisions

Rotational inelastic transitions of N2 have been studied in the coupled state (CS, also called centrifugal sudden) and infinite-order-sudden (IOS) approximations, using the N2-N2 rigid-rotor potential of van der Avoird et al. For benchmarking purposes, close coupling (CC) calculations have also been carried out over a limited energy range and for even j - even j collisions only. Both the CC and CS cross sections have been obtained with and without exchange symmetry, whereas exchange is neglected in the IOS calculations. The CS results track the CC cross sections rather well. At total energies between 113 to 219 cm(exp -1) the average deviation is 14%. The deviation decrease with increasing energy, indicating that the CS approximation can be used as a substitute at higher energies when the CC calculations become impractical. Comparison between the CS and IOS cross sections at the high energy end of the CS calculation, 500 - 680 cm(exp-1), shows significant differences between the two. In addition, the IOS results exhibits sensitivity to the amount of inelasticity and the results for large DELTA J transitions are subjected to bigger errors. At total energy 113 cm(exp -1) and above, the average deviation between state-to-state cross sections calculated with even and odd exchange symmetries is 1.5%.

Huo, Winifred M.↗