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CASSCF/CI calculations for first row transition metal hydrides - The TiH(4-phi), VH(5-delta), CrH(6-sigma-plus), MnH(7-sigma-plus), FeH(4,6-delta) and NiH(2-delta) states

Calculations are performed for the predicted ground states of TiH(4-phi), VH(5-delta), CrH(6-sigma-plus), MnH(7-sigma-plus), Fett(4,6-delta) and NiH(2-delta). For FeH both the 6-delta and 4-delta states are studied, since both are likely candidates for the ground state. The ground state symmetries are predicted based on a combination of atomic coupling arguments and coupling of 4s(2)3d(n) and 4s(1)3d(n+1) terms in the molecular system. Electron correlation is included by a CASSCF/CI (SD) treatment. The CASSCF includes near-degeneracy effects, while correlation of the 3d electrons in included at the CI level.

Walch, S. P.↗

Extended atmospheres of outer planet satellites and comets

Collisions between neutral hydrogen atoms in the interstellar medium and those in the so-called Titan hydrogen torus may provide an additional lifetime sink for atoms in the Saturn environment. Progress toward re-sorting the Voyager UVS scans of neutral hydrogen in the Saturn system to enable both a factor of two increase in the amount of data to be analyzed as well as to help identify near-Titan hydrogen is discussed. Progress toward development of the cometary carbon and oxygen models is also discussed and a preliminary model run for the H2O source of cometary oxygen is presented.

Smyth, W. H.↗

The oxidation of carbon monoxide using a tin oxide catalyst

This paper outlines some of the steps involved in the development by the United Kingdom Atomic Energy Authority (UKAEA) of a catalytic device for the recombination of carbon monoxide and oxygen in a CO2 laser system. It contrasts the differences between CO oxidation for air purification and for laser environmental control, but indicates that there are similarities between the physical specifications. The principal features of catalytic devices are outlined and some experimental work described. This includes measurements concerning the structure and mechanical properties of the artifact, the preparation of the catalyst coating and its interaction with the gaseous environment. The paper concludes with some speculation about the method by which the reaction actually occurs.

Sampson, Christopher F.↗

The gas content in starburst galaxies

The results from two large and homogeneous surveys, one in H I, the other in CO, are used for a statistical review of the gaseous properties of bright infrared galaxies. A constant ratio between the thermal FIR radiation and nonthermal radio emission is a universal property of star formation in spiral galaxies. The current rate of star formation in starburst galaxies is found to be 3-20 times larger than in the Milky Way. Galaxies with the higher FIR luminosities and warmer dust, have the larger mass fractions of molecular to atomic interstellar gas, and in some instances, striking deficiencies of neutral hydrogen are found. A statistical blueshift of the optical systemic velocities relative to the radio systemic velocities, may be due to an outward motion of the optical line-emitting gas. From the high rates of star formation, and from the short times required for the depletion of the interstellar gas, it is concluded that the most luminous infrared galaxies represent a brief but important phase in the evolution of some galaxies, when two galaxies merge changing substantially their overall properties.

Mirabel, I. F.↗

Effect of rotational and vibrational excitation on interaction of diatomic molecules

A general and computationally efficient approach evaluating the central-force potentials for interaction of rotationally and vibrationally excited molecules and molecular ions is presented. Examples of numerical calculations are given for interactions of diatomic systems (H2, N2 and O2) in ground electronic states. The approach can be applied in straightforward way to interaction of atoms and atomic ions with diatomic molecules in arbitrary rotational-vibrational states.

Kunc, Joseph A.↗

Laboratory investigations involving high-velocity oxygen atoms

Facilities for measuring material reactive characteristics have been under development for several years and span the atom energy range from thermal to 5 eV, the orbital collision energy. One of the high-atom energy facilities (The High Intensity/Energy Atomic Oxygen Source) capable of simulating the reactive part of LEO is described, along with results of beam characterization and preliminary material studies. The oxygen atom beam source was a continuous wave plasma produced by focusing a high-power CO2 laser through a lens system into a rare gas/molecular oxygen mixture chamber at elevated temperature. Material samples were exposed to the high velocity beam through an external feedthrough. The facility showed good stability in continued operation for more than 100 hours, producing fluences of 10 to the 21st to 10 to the 22nd atoms/sq cm. Reaction efficiencies and surface morphology have been measured for several materials at energies of 1.5 and 2.8 eV, matching with data generated from previous space flights. Activation energies for carbon and Kapton as measured in this facility were 800 cal/mole.

Leger, Lubert J.↗

Dosimetry of heavy ions by use of CCD detectors

The design and the atomic composition of Charge Coupled Devices (CCD's) make them unique for investigations of single energetic particle events. As detector system for ionizing particles they detect single particles with local resolution and near real time particle tracking. In combination with its properties as optical sensor, particle transversals of single particles are to be correlated to any objects attached to the light sensitive surface of the sensor by simple imaging of their shadow and subsequent image analysis of both, optical image and particle effects, observed in affected pixels. With biological objects it is possible for the first time to investigate effects of single heavy ions in tissue or extinguished organs of metabolizing (i.e. moving) systems with a local resolution better than 15 microns. Calibration data for particle detection in CCD's are presented for low energetic protons and heavy ions.

Schott, J. U.↗

Venus O2 visible and IR nightglow: Implications for lower thermosphere dynamics and chemistry

The National Center for Atmospheric Research thermospheric general circulation model for the Venus thermosphere is modified to examine two observed night airglow features, both of which serve as sensitive tracers of the thermospheric circulation. New O2 nightglow data from the Pioneer Venus Orbiter (PVO) star tracker (O2 Herzberg II at 400-800 nm) and ground-based telescopes (O2 IR at 1.27 microns) yield additional model constraints for estimating Venus winds over 100-130 km. Atomic oxygen, produced by dayside CO2 photolysis peaking near 110 km, and transported to the nightside by the global wind system, is partially destroyed through three-body recombination, yielding the O2 Herzberg II visible nightglow. This emission is very sensitive to horizontal winds at altitudes between 100 and 130 km. Other trace species catalytic reactions also contribute to the production of the very strong nightside infrared (1.27 microns) emission. This paper examines the dynamical and chemical implications of these new data using the Venus thermospheric general circulation model (VTGCM) as an analysis tool. Three-dimensional calculations are presented for both solar maximum and solar medium conditions, corresponding to early PVO (1979-1981) and PVO entry (mid-1992) time periods. Very distinct periods are identified in which zonal winds are alternately weak and strong in the Venus lower thermosphere. VTGCM sensitivity studies are conducted to assess the impacts of potential changes in thermospheric zonal and day-to-night winds, and eddy diffusion on the corresponding nightglow intensities. It appears that cyclostrophic balance extends above 80 km periodically, owing to a reversal of the upper mesosphere latitudinal temperature gradient, and thereby producing strong zonal winds and correspondingly modified O2 nightglow distributions that are observed.

Bougher, S. W.↗

Overview of Nanobiotechnology

The ability to manipulate matter at the atomic and molecular levels is likely to change the way almost everything is designed and made, from computers to engineering systems to objects not yet imagined. For nanometer-scale objects, biological systems provide a rich storehouse of interesting ideas and strategies, and this is why there has been synergistic coupling between nanotechnology and biotechnology. The field of nanobiotechnology is garnering much interest around the world. In January 2000, the President announced the establishment of the National Nanotechnology Initiative and has made it a top priority. An attempt is made in this overview to define some of the buzzwords and set the stage for the succeeding presentations. This presentation is divided into four parts. The first part identifies the major characteristics of future aerospace systems that distinguish them from the current systems. The second and third parts describe the revolutionary and key technologies and future research and learning environments required for the realization of future systems. The fourth part lists the objectives of the workshop and the sources of information about nano and biotechnologies. This document consists of viewgraphs with an explanation for each slide.

Ahmed K. Noor↗

Magnetized Target Fusion in Advanced Propulsion Research

The Magnetized Target Fusion (MTF) Propulsion lab at NASA Marshall Space Flight Center in Huntsville, Alabama has a program in place that has adopted to attempt to create a faster, lower cost and more reliable deep space transportation system. In this deep space travel the physics and development of high velocity plasma jets must be understood. The MTF Propulsion lab is also in attempt to open up the solar system for human exploration and commercial use. Fusion, as compared to fission, is just the opposite. Fusion involves the light atomic nuclei combination to produce denser nuclei. In the process, the energy is created by destroying the mass according to the distinguished equation: E = mc2 . Fusion energy development is being pursued worldwide as a very sustainable form of energy that is environmentally friendly. For the purposes of space exploration fusion reactions considered include the isotopes of hydrogen-deuterium (D2) and tritium (T3). Nuclei have an electrostatic repulsion between them and in order for the nuclei to fuse this repulsion must be overcome. One technique to bypass repulsion is to heat the nuclei to very high temperatures. The temperatures vary according to the type of reactions. For D-D reactions, one billion degrees Celsius is required, and for D-T reactions, one hundred million degrees is sufficient. There has to be energy input for useful output to be obtained form the fusion To make fusion propulsion practical, the mass, the volume, and the cost of the equipment to produce the reactions (generally called the reactor) need to be reduced by an order of magnitude or two from the state-of-the-art fusion machines. Innovations in fusion schemes are therefore required, especially for obtaining thrust for propulsive applications. Magnetized target fusion (MTF) is one of the innovative fusion concepts that have emerged over the last several years. MSFC is working with Los Alamos National Laboratory and other research groups in studying the underlying principles involved in MTF. Magnetized Target Fusion is an attempt to combine MCF (magnetic confinement fusion) for energy confinement and ICF (inertial confinement fusion) for efficient compression heating and wall free containment of the fusing plasma. It also seeks to combine the best features to these two main commonplace approaches to fusion.

Cylar, Rashad↗

Recent Developments in X-Ray Diagnostics for Cryogenic and Optically Dense Coaxial Rocket Sprays

The mixing and atomization of propellants is often characterized by optically dense flow fields and complex breakup dynamics. In the development of propulsion systems, the complexity of relevant physics and the range of spatio-temporal scales often makes computational simulation impractical for full scale injector elements; consequently, continued research into improved systems for experimental flow diagnostics is ongoing. One area of non-invasive flow diagnostics which has seen widespread growth is using synchrotron based x-ray diagostics. Over the past 3 years, a series of water and cryogenic based experiments were performed at the Advanced Photon Source, Argonne National Lab, on a NASA in-house designed swirl co-axial rocket injector, designed for operation using liquid oxygen and liquid methane in support of Project Morpheus. A range of techniques, such as x-ray fluorescence and time-averaged radiography were performed providing qualitative and quantitative mass and phase distributions, and were complemented by investigations using time-resolved radiography and white beam imaging, which provided information on breakup and mixing dynamics. Results of these investigations are presented, and conclusions regarding the viability of x-ray based diagnostics are discussed.

Radke, Christopher D.↗

Response of Ablative Thermal Protection Materials to Degradation in Low Earth Orbit –Characterization of Specimens from MISSE-13

The environment of low Earth orbit presents unique material interactions due to the presence of atomic oxygen and solar spectrum UV. A variety of degradation mechanisms can occur depending, inlarge part, on the specific material system involved. This talk will review the characterization of two ablative materials, PICA-D and HEEET, as well as relevant adhesive joints and coatings. PICA-D is a variant of the phenolic impregnated carbon ablator (PICA) and is the baseline thermal protection system (TPS) on Dragonfly and the lander for Mars Sample Return (MSR). HEEET is a 3D woven system from which MSR’s Earth entry TPS is derived. The samples for these materials were flown in orbit during the Materials International Space Station Experiment-13 (MISSE-13) which launched on March 6, 2020 and returned to Earth on January 13, 2021. Changes to surface microstructure and reflectivity will be presented along with tomographic analysis. The effect of differential erosion rates on the composites and the impacts of the orbit environment on coating performances will be discussed in the context of TPS performance and mission design aspects.

MISSE↗

The UCLA Cosmochemistry Database

The UCLA Cosmochemistry Database was initiated as part of a data-rescue and -storage project aimed at archiving a variety of cosmochemical data acquired at University of California, Los Angeles (UCLA). The data collection includes elemental compositions of extraterrestrial materials analyzed by UCLA cosmochemists over the last five decades. The analytical techniques include atomic absorption spectrometry (AAS) and neutron activation analysis (NAA) at UCLA. The data collection is stored on the Astromaterials Data System (Astromat). We provide both interactive tables and downloadable datasheets for users to access all data. The UCLA Cosmochemistry Database archives cosmochemical data that are essential tools for increasing our understanding of the nature and origin of extraterrestrial materials. Future studies can reference the data collection in the examination, analysis, and classification of newly acquired extraterrestrial samples.

Bidong Zhang↗

Direct Probe of Dark Energy Interactions with a Solar System Laboratory: NASA Innovative Advanced Concepts (NIAC) - Phase 1 Final Report

In this NIAC (NASA Innovative Advanced Concepts) study, we embrace the challenge of direct detection of the galileon dark energy field in the Vainshtein model. We developed a mission concept to directly measure the galileon field using the solar system as a laboratory. The experiment scheme involves precise measurements of the trace of the total scalar force gradient tensor. A tetrahedral constellation off our spacecraft measures the "local" traces while orbiting about 1 AU (Astronomical Unit) away from the Sun and faraway from planets (Figure 1). The trace measurement is insensitive to the much stronger gravity field which satisfies the inverse square law and thus is traceless. Atomic test masses and atom interferometer measurement techniques are used as precise drag-free inertial references while laser ranging interferometers are employed to connect among atom interferometer pairs in spacecraft for the differential gradient force measurements. We conclude that such a mission is scientifically and technologically feasible. We show that a mission of 3-year measurement time would be able to provide high confidence statements (over 3 standard deviations) about the existence and strength of the cubic galileon field of the Sun. In addition, such a mission would also provide rich and diverse scientific data for testing any gravitational theory in general beyond the Newtonian gravity, hunting for ultra-light fields of dark matter, and detecting gravitational waves in the mid-frequency band between those of LIGO (Laser Interferometer Gravitational-Wave Observatory) and LISA (Laser Interferometer Space Antenna). For these reasons, we will term the mission concept Gravity Observation and Dark energy Detection Explorer in the Solar System (GODDESS).

Dark Energy↗

Diffusion on Cu surfaces

Understanding surface diffusion is essential in understanding surface phenomena, such as crystal growth, thin film growth, corrosion, physisorption, and chemisorption. Because of its importance, various experimental and theoretical efforts have been directed to understand this phenomena. The Field Ion Microscope (FIM) has been the major experimental tool for studying surface diffusion. FIM have been employed by various research groups to study surface diffusion of adatoms. Because of limitations of the FIM, such studies are only limited to a few surfaces: nickel, platinum, aluminum, iridium, tungsten, and rhodium. From the theoretical standpoint, various atomistic simulations are performed to study surface diffusion. In most of these calculations the Embedded Atom Method (EAM) along with the molecular static (MS) simulation are utilized. The EAM is a semi-empirical approach for modeling the interatomic interactions. The MS simulation is a technique for minimizing the total energy of a system of particles with respect to the positions of its particles. One of the objectives of this work is to develop the EAM functions for Cu and use them in conjunction with the molecular static (MS) simulation to study diffusion of a Cu atom on a perfect as well as stepped Cu(100) surfaces. This will provide a test of the validity of the EAM functions on Cu(100) surface and near the stepped environments. In particular, we construct a terrace-ledge-kink (TLK) model and calculate the migration energies of an atom on a terrace, near a ledge site, near a kink site, and going over a descending step. We have also calculated formation energies of an atom on the bare surface, a vacancy in the surface, a stepped surface, and a stepped-kink surface. Our results are compared with the available experimental and theoretical results.

Karimi, Majid↗

Computer display and manipulation of biological molecules

This paper describes a computer model that was designed to investigate the conformation of molecules, macromolecules and subsequent complexes. Utilizing an advanced 3-D dynamic computer display system, the model is sufficiently versatile to accommodate a large variety of molecular input and to generate data for multiple purposes such as visual representation of conformational changes, and calculation of conformation and interaction energy. Molecules can be built on the basis of several levels of information. These include the specification of atomic coordinates and connectivities and the grouping of building blocks and duplicated substructures using symmetry rules found in crystals and polymers such as proteins and nucleic acids. Called AIMS (Ames Interactive Molecular modeling System), the model is now being used to study pre-biotic molecular evolution toward life.

Coeckelenbergh, Y.↗

Free-Free Transitions of the e-H System Inside a Dense Plasma Irradiated by a Laser Field at Very Low Incident-Electron Energies

The free-free transition is studied for an electron-hydrogen atom in ground state when a low-energy electron (external) is injected into hydrogenic plasma in the presence of an external homogenous, monochromatic, and linearly polarized laser field. The effect of plasma screening is considered in the Debye-Huckel approximation. The calculations are performed in the soft photon limit. The incident electron is considered to be dressed by the laser field in a nonperturbative manner by choosing the Volkov solutions in both the initial and final channels. The space part of the scattering wave function for the electron is solved numerically by taking into account the electron exchange. The laser-assisted differential and total cross sections are calculated for single-photon absorption or emission and no-photon exchange in the soft photon limit, the laser intensity being much less than the atomic field intensity. The calculations have been carried out for various values of Debye parameter, ranging from 0.005 to 0.12. A strong suppression is noted in the laser-assisted cross sections as compared to the field-free situation. A significant difference is noted for the singlet and triplet cross sections. The suppression is much more in the triplet states.

Bhatia, A. K.↗

Experimental Study into the Stability of Whitlockite and Hydroxylapatite in Basaltic Magmas

Apatite (Ca5(PO4)3(F,Cl,OH)), merrillite (Ca18Na2Mg2(PO4)14), and whitlockite (Ca9(Mg,Fe(2+))(PO4)6[PO3(OH)]) are the primary phosphate minerals found in most planetary materials including rocks from Earth, Moon, Mars, and asteroids. For many years, the terms merrillite and whitlockite have been used interchangeably in the meteorite literature. Much of the confusion regarding the relationship between terrestrial and extraterrestrial 'whitlockite' is based on the presence or absence of hydrogen in the mineral structure. Whitlockite has approximately 8500 ppm H2O, and the term 'merrillite' has been adopted to identify the hydrogen-free form of whitlockite. The atomic structures of merrillite and whitlockite were examined in detail by Hughes et al.. On Earth, whitlockite has been found in rocks from evolved pegmatitic systems and in some mantle rocks. Furthermore, terrestrial whitlockite has been shown to have some merrillite component. For the meteoritic and lunar materials that have been investigated, merrillite appears to be far more common than whitlockite, and it has been proposed that the whitlockite component is unique to terrestrial samples. There are some reports of 'whitlockite' in the meteorite literature; however, these may represent misidentifications of merrillite because there have been no reports of extraterrestrial whitlockite that have been verified through crystal structural studies or analyzed for their H contents. Hughes et al. reported the atomic arrangement of lunar merrillite and demonstrated that the phase is similar to meteoritic merrillite and, predictably, devoid of hydrogen. In a follow-up study, Hughes et al. reported the atomic arrangements of two natural samples of whitlockite, one synthetic whitlockite, and samples of synthetic whitlockite that were heated at 500 C or 1050 C for 24 h. The crystal chemistry and crystal structures of the phases were compared, and it was discovered that the latter treatment resulted in the dehydrogenation of whitlockite to form merrillite.

McCubbin, F. M.↗