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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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NASA NTRS1998

X-Ray Diffraction Analysis of NLO Crystals: Traditional Applications and More New Opportunities

Single crystal X-ray diffraction analysis is one of the more important methods for the molecular and crystal structure determination of matter and therefore it has a great importance in material science including design and engineering of different compounds with non-linear optical (NLO) properties. It was shown in our previous publications that this method provides unique information about molecular structure of NLO compounds, their crystal symmetry and crystal packing arrays, molecular conformation and geometries and many other structural and electronic characteristics that are important for understanding the nature of NLO properties of solids. A very new application of the X-ray diffraction method is related to analysis of the electron density distribution p(r) in crystals and some of its characteristics (atomic and group charges, dipole and higher multipole moments, etc.), that may be obtained directly form the diffraction measurements. In the present work, we will discuss our preliminary low temperature high-resolution X-ray data for the m-nitroaniline (mNA) single crystal (VI). This is one of the "classical" organic NLO materials and electron density distribution analysis in this simple compound has a great scientific interest.

Antipin, Mikhail Yu.↗
NASA NTRS1981

Structure and screening in molecular and metallic hydrogen at high pressure

A variational wavefunction is used to express the (spin restricted) Hartree-Fock energy as reciprocal lattice sums for static lattice FCC monatomic hydrogen and diatomic Pa3 molecular hydrogen. In the monatomic phase the hydrogenic orbital range closely parallels the inverse Thomas-Fermi wavevector; the corresponding energy E has a minimum of -0.929 Ryd/electron at r sub s = 1.67. For the diatomic phase E(r sub s) is similar, but the constituent energies, screening, and bond length reflect a qualitative change in the nature of the solid at r sub s = 2.8. This change is interpreted in terms of a transition from protons as structural units (at high density) to weakly interacting models (at low density). Insensitivity of the total energy to a rapid fall in the bond length suggests association with the rotational transition where the rapid molecular orientations characteristic of high pressures disappear and the molecules rotate freely at low pressure.

Wood, D. M.↗
NASA NTRS2020

Molecular Dynamics Investigation of the Structural and Mechanical Properties of Off-Stoichiometric Epoxy Resins

We carried out molecular dynamics (MD) simulations to measure the mechanical properties of various off-stoichiometric polymers regarding amine to epoxy ratios (r) and to understand the stiffness of the polymers in terms of their structures. The aerospace-grade API-60 epoxy resin is used as an adhesive bond for assembling large-scale composite structures via the co-curing-ply bonding method. This method will produce a reliable and certifiable composite joint without additional fasteners. Calculated Young's modulus was measured from the uniaxial tension simulation with several high strain rates, and the experimental modulus was estimated by extrapolating the simulation results. We found that the stiffness was associated with molecular packing caused by chemical cross-linking. We also found that the number of network clusters gradually decreased as the ratio approached r = 1.0, which made the tighter cluster and the system much stiffer with an increase in the molecular weight and the degree of cross-linking. Structural properties such as Rg, MSD were measured to figure out the degree of stiffness with respect to the r.

Jang, Chang Woon↗
NASA NTRS1997

The great annihilator 1E 1740.7-2942: Molecular cloud connection and coronal structure

Using (12)CO and (13)CO observations, column density maps of the molecular cloud in the direction of 1E 1740.7-2942 are presented. Hydrogen column densities of the cloud vary between N(sub H) = 3.5 x 10(exp 22)/cu cm and 11 x 10(exp 22)/cu cm, depending on the method employed. From this, it is concluded that, despite the weakness of the iron fluorescent 6.4 keV line, the source may lie inside the cloud, or at least close to its edge. The combined spectra from the Advanced Satellite for Cosmology and Astrophysics (ASCA) and the burst and transient source experiment (BATSE) can be modeled with a two phase accretion disk corona model, where the hot region is detached from the cold disk. Geometrically, the hot phase can be interpreted as a number of active regions above the disk, or as a spherical hot cloud about the central object.

Vilhu, Osmi↗
NASA NTRS1989

Molecule formation and infrared emission in fast interstellar shocks. III - Results for J shocks in molecular clouds

The structure and emission spectrum of J shocks in molecular gas are studied over a broad range of conditions. It is found that at high densities chemistry has a profound effect on the emission spectrum: the density behind the shock is sufficiently high that some of the internal energy of the newly formed H2 molecules is transformed to the gas as heat by collisional deexcitations, producing the H2 formation plateau. In this temperature plateau, endothermal reactions and neutral-neutral chemical reactions with activation energies can proceed efficiently, producing significant quantities of warm H2, CO, OH, and H2O and enhanced columns of warm atoms and ions. The heat generated by the H2 formation is radiated in collisionally excited atomic fine-structure lines.

Hollenbach, David↗
NASA NTRS2004

DNA in a Tunnel: A Comfy Spot for Recognition - or -The Structure of BsoBI Complexed with DNA. What can we Learn about Function via Structure Determination and how can this be Applied to Bone or Muscle Biology?

The structure and function of a biologically active molecule are related. To understand its function, it is necessary (but not always sufficient) to know the structure of the molecule. There are many ways of relating the molecular function with the structure. Mutation analysis can identify pertinent amino acids of an enzyme, or alternatively structure comparison of the of two similar molecules with different function may lead to understanding which parts are responsible for a functional aspect, or a series of "structural cartoons" - enzyme structure, enzyme plus substrate, enzyme with transition state analog, and enzyme with product - may give insight in the function of a molecule. As an example we will discuss the structure and function of the restriction enzyme BsoBI from Bacillus stearothemzophilus in complex with its cognate DNA. The enzyme forms a unique complex with DNA in that it completely encircles the DNA. The structure reveals the enzyme-DNA contacts, how the DNA is distorted compared with the canonical forms, and elegantly shows how two distinct DNA sequences can be recognized with the same efficiency. Based on the structure we may also propose a hypothesis how the enzymatic mechanism works. The knowledge gained thru studies such as this one can be used to alter the function by changing the molecular structure. Usually this is done by design of inhibitors specifically active against and fitting into an active site of the enzyme of choice. In the case of BsoBI one of the objectives of the study was to alter the enzyme specificity. In bone biology there are many candidates available for molecular study in order to explain, alter, or (temporarily) suspend activity. For example, the understanding of a pathway that negatively regulates bone formation may be a good target for drug design to stimulate bone formation and have good potential as the basis for new countermeasures against bone loss. In principle the same approach may aid muscle atrophy, radiation damage, immune response changes and other risks identified for long-duration Space travel.

vanderWoerd, Mark↗
NASA NTRS1990

Molecular clouds and the large-scale structure of the galaxy

The application of molecular radio astronomy to the study of the large-scale structure of the Galaxy is reviewed and the distribution and characteristic properties of the Galactic population of Giant Molecular Clouds (GMCs), derived primarily from analysis of the Columbia CO survey, and their relation to tracers of Population 1 and major spiral features are described. The properties of the local molecular interstellar gas are summarized. The CO observing programs currently underway with the Center for Astrophysics 1.2 m radio telescope are described, with an emphasis on projects relevant to future comparison with high-energy gamma-ray observations. Several areas are discussed in which high-energy gamma-ray observations by the EGRET (Energetic Gamma-Ray Experiment Telescope) experiment aboard the Gamma Ray Observatory will directly complement radio studies of the Milky Way, with the prospect of significant progress on fundamental issues related to the structure and content of the Galaxy.

Thaddeus, Patrick↗
NASA NTRS1986

Fragmented molecular complexes: The role of the magnetic field in feeding internal supersonic motions

A hierarchical structure for molecular complexes in their cold phase i.e., preceeding the formation of massive stars, was derived from extensive large scale CO(13)(J=1=0) observations: the mass is found to be distributed into virialized clouds which fill only a very low fraction approx. 01 of the volume of the complex and are supported against gravity by internal supersonic motions. An efficient mechanism was found to transfer kinetic energy from the orbital motions of the clouds to their internal random motions. The large perturbations of the magnetic field induced at the cloud boundaries by their interactions with their neighbors generate systems of hydromagnetic waves trapped inside the clouds. The magnetic field lines being closely coupled to the gas at the densities which prevail in the bulk of the clouds volume, internal velocity dispersion is thus generated. Some conclusions derived from this data are given.

Falgarone, E.↗
NASA NTRS1987

Formation of giant molecular clouds in global spiral structures: The role of orbital dynamics and cloud-cloud collisions

The different roles played by orbital dynamics and dissipative cloud-cloud collisions in the formation of giant molecular clouds (GMCs) in a global spiral structure are investigated. The interstellar medium (ISM) is simulated by a system of particles, representing clouds, which orbit in a spiral-perturbed, galactic gravitational field. The overall magnitude and width of the global cloud density distribution in spiral arms is very similar in the collisional and collisionless simulations. The results suggest that the assumed number density and size distribution of clouds and the details of individual cloud-cloud collisions have relatively little effect on these features. Dissipative cloud-cloud collisions play an important steadying role for the cloud system's global spiral structure. Dissipative cloud-cloud collisions also damp the relative velocity dispersion of clouds in massive associations and thereby aid in the effective assembling of GMC-like complexes.

Roberts, W. W., Jr.↗
NASA NTRS1984

Molecular clouds and galactic spiral structure

Galactic CO line emission at 115 GHz was surveyed in order to study the distribution of molecular clouds in the inner galaxy. Comparison of this survey with similar H1 data reveals a detailed correlation with the most intense 21 cm features. To each of the classical 21 cm H1 spiral arms of the inner galaxy there corresponds a CO molecular arm which is generally more clearly defined and of higher contrast. A simple model is devised for the galactic distribution of molecular clouds. The modeling results suggest that molecular clouds are essentially transient objects, existing for 15 to 40 million years after their formation in a spiral arm, and are largely confined to spiral features about 300 pc wide.

Dame, T. M.↗
NASA NTRS1998

Suspension of SiC Powders in Allyhydridopolycarbosilane (AHPCS): Control of Rheology

Inert particulate fillers can be blended with preceramic polymers prior to infiltration of composite preforms to increase pyrolysis yield and decrease shrinkage, thus reducing the number of infiltration/ pyrolysis cycles required for densification. However, particulate filler loadings and concentration of added dispersants necessary to maintain low viscosity (< 0.50 N.s/sq m) slurries vary with the characteristics of the particular AHPCS polymer batch. These batch to batch variations occur with alterations in the synthesis process and method of allyl substitution, which in turn alter polymer structure and molecular weight distribution. A number of different polymer batches were characterized by NMR, GPC and thermal analysis, and the influence of polymer structure on rheology of filled systems determined. When the high molecular weight fraction increased to too great a level, suitably fluid slurries could no longer be attained.

Hurwitz, Frances I.↗