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At least 469 records · Page 26

High molecular weight first generation PMR polyimides for 343 C applications

The effect of molecular weight on 343 C thermo-oxidative stability (TOS), mechanical properties, and processability, of the first generation PMR polyimides was studied. Graphite fiber reinforced PMR-15, PMR-30, PMR-50, and PMR-75 composites (corresponding to formulated molecular weights of 1500, 3000, 5000, and 7500, respectively) were fabricated using a simulated autoclave process. The data reveal that while alternate autoclave cure schedules are required for the high molecular weight resins, low void laminates can be fabricated which have significantly improved TDS over PMR-15, with only a small sacrifice in mechanical properties.

Malarik, D. C.↗

Ndarts

Ndarts software provides algorithms for computing quantities associated with the dynamics of articulated, rigid-link, multibody systems. It is designed as a general-purpose dynamics library that can be used for the modeling of robotic platforms, space vehicles, molecular dynamics, and other such applications. The architecture and algorithms in Ndarts are based on the Spatial Operator Algebra (SOA) theory for computational multibody and robot dynamics developed at JPL. It uses minimal, internal coordinate models. The algorithms are low-order, recursive scatter/ gather algorithms. In comparison with the earlier Darts++ software, this version has a more general and cleaner design needed to support a larger class of computational dynamics needs. It includes a frames infrastructure, allows algorithms to operate on subgraphs of the system, and implements lazy and deferred computation for better efficiency. Dynamics modeling modules such as Ndarts are core building blocks of control and simulation software for space, robotic, mechanism, bio-molecular, and material systems modeling.

Jain, Abhinandan↗

Alterations in gut transport of minerals and in binding proteins during simulated weightlessness

The structural components of the skeleton develop and are maintained in a 1 g environment, shaped by the mechanical load to which they are constantly exposed. Altering such a mechanical load by reducing the gravitational force imposed on the system, as in space flight, has profound effects on the skeleton and permits an exploration of the molecular events which regulate normal skeletal homeostasis. The objective was to determine whether simulated weightlessness reduced intestinal calcium transport, and if so, to determine the molecular mechanisms for such an effect. A nonstressful tail suspension in which the rats gained weight normally while suspended was used to simulate weightlessness. A significant change in intestinal calcium transport was not demonstrated. However, a cyclic change in bone formation with suspension was shown. Based on these observations, the objective changed to determination of the hormonal regulation of bone formation during simulated weightlessness.

Bikle, D. D.↗

Inter-species molecular attraction effect in the development of a two-species mixing layer

Simulations of fluid mixing occurring at high-pressures mandate the use of real-fluid equations of state to capture the effect of boh intermolecular repulsive forces and attractive forces which are neglected in perfect gases. Dedicated mixing rules account for these forces by providing a generic mapping of the mixture state-space onto a pure fluid domain. However, the specific inter-species molecular forces depend on the particular characteristics of the molecular pairs under consideration, and typically require the knowledge of binary interaction coefficients k_{αβ}. The impact of k_{αβ} on a flow field is as of now unclear; further, k_{αβ} is unknown for many molecular pairs and when unknown, set to be null. This study addresses the impact of k_{αβ} on the temporal evolution of a real-fluid mixing layer and uses Direct Numerical Simulation (DNS) to explore this impact. The results show differences between augmented attraction (k_{αβ}<0) and diminished attraction (k_{αβ}>0), affecting both fluid dynamics and diffusion processes. Specifically, in a binary mixing layer, it is observed that augmented attraction leads to delayed transition and mixing layer growth, manifested in the momentum layer thickness. The fractal dimension, which is a manifestation of interface corrugation, is calculated. These results provide an hitherto undocumented mechanism affecting the development of mixing layers.

Banuti, Daniel↗

Molecular gas dynamics applied to low-thrust propulsion

The Direct Simulation Monte Carlo method is currently being applied to study flowfields of small thrusters, including both the internal nozzle and the external plume flow. The DSMC method is employed because of its inherent ability to capture nonequilibrium effects and proper boundary physics in low-density flow that are not readily obtained by continuum methods. Accurate prediction of both the internal and external nozzle flow is important in determining plume expansion which, in turn, bears directly on impingement and contamination effects.

Zelesnik, Donna↗

Molecular Basis of Mechano-Signal Transduction in Vascular Endothelial Cells

Simulated microgravity studies using a random positioning machine (RPM). One RPM machine has been built for us by Fokker Science in Netherland. Using the device, we have developed an in vitro system to examine the effect of simulated microgravity on osteoblastic bone cells. Using this system, we have carried out gene chip studies to determine the gene expression profiles of osteoblasts cultured under simulated microgravity conditions in comparison to static controls. From this study, we have identified numerous genes, some of which are expected ones inducing bone loss, but many of which are unexpected and unknown. These findings are being prepared for publications.

Jo, Hanjoong↗

Molecular Nanotechnology and Designs of Future

Reviewing the status of current approaches and future projections, as already published in the scientific journals and books, the talk will summarize the direction in which computational and experimental molecular nanotechnologies are progressing. Examples of nanotechnological approach to the concepts of design and simulation of atomically precise materials in a variety of interdisciplinary areas will be presented. The concepts of hypothetical molecular machines and assemblers as explained in Drexler's and Merckle's already published work and Han et. al's WWW distributed molecular gears will be explained.

Srivastava, Deepak↗

Coagulation of grains in static and collapsing protostellar clouds

We simulate collisional evolution of grains in dense turbulent molecular cloud cores (or Bok globules) in static equilibrium and free-fall collapse, assuming spherical symmetry. Relative velocities are due to thermal motions, differential settling, and turbulence, with the latter dominant for sonic turbulence with an assumed Kolmogorov spectrum. Realistic criteria are used to determine outcomes of collisions (coagulation vs. destruction) as functions of particle size and velocity. Results are presented for a variety of cloud parameters (radial density profile, turbulent velocity) and particle properties (density, impact strength). Results are sensitive to the assumed mechanical properties (density and impact strength) of grain aggregates. Particle growth is enhanced if aggregates have low density or fractal structures. On a timescale of a few Myr, an initial population of 0.1 micrometers grains may produce dense compact particles approximately 1 micrometer in size, or fluffy aggregates approximately 100 micrometers. For impact strengths less than or equal to 10(exp 6) ergs/g, a steady state is reached between coagulation of small grains and collisional disruption of larger aggregates. Formation of macroscopic aggregates requires high mechanical strengths and low aggregate densities. We assume sonic turbulence during collapse, with varied eddy size scales determining the dissipation rate or turbulence strength. The degree of collisional evolution during collapse is sensitive to the assumed small-scale structure (inner sc ale) of the turbulence. Weak turbulence results in few collisions and preserves the precollapse particle size distribution with little change. Strong turbulence tends to produce net destruction, rather than particle growth, during infall, unless inpact strengths are greater than 10(exp 6)ergs/g.

Weidenschilling, S. J.↗

Kinetics of template-directed pyrophosphate-linked dideoxyguanylate synthesis as a function of 2-MeImpdG and poly(C) concentration: insights into the mechanism

Aqueous solutions of deoxyguanosine 5'-monophosphate 2-methylimidazolide, 2-MeImpdG, yield primarily deoxyguanosine 5'-monophosphate, 5'dGMP, and pyrophosphate-linked dideoxyguanylate, dG5'ppdG, abbreviated G2p (see Chart 1). The initial rate of G2p formation, d[G2p]/dt in M h-1, determined at 23 degrees C, pH 7.8, 1.0 M NaCl and 0.2 M Mg2+ by timed high-performance liquid chromatography (HPLC) analysis, exhibits a second-order dependence on 2-MeImpdG concentration, [G]o, indicating a bimolecular mechanism of dimerization in the range 0.02 M < or = [G]o < or = 0.09 M. In the presence of polycytidylate, poly(C), G2p synthesis is accelerated and oligodeoxyguanylate products are formed by incorporation of 2-MeImpdG molecules. The kinetics of G2p formation as a function of both monomer and polymer concentration, expressed in C equivalents, were also determined under the above conditions and exhibited a complex behavior. Specifically, at a constant [poly(C)], values of d[G2p]/dt typically increased with [G]o with a parabolic upward curvature. At a constant [G]o, values of d[G2p]/dt increase with [poly(C)], but level off at the higher poly(C) concentrations. As [G]o increases this saturation occurs at a higher poly(C) concentration, a result opposite to expectation for a simple complexation of two reacting monomers with the catalyst prior to reaction. Nevertheless, these results are shown to be quantitatively consistent with a template-directed (TD) mechanism of dimerization where poly(C) acts as the template to bind 2-MeImpdG in a cooperative manner and lead, for the first time, to the formulation of principles that govern template-directed chemistry. Analysis of the kinetic data via a proposed TD cooperative model provides association constants for the affinity between polymer and monomer and the intrinsic reactivity of 2-MeImpdG toward pyrophosphate synthesis. To the best of our knowledge, poly(C)/2-MeImpdG is the first system that could serve as a textbook example of a TD reaction under conditions such that the template is fully saturated by monomers and under conditions that it is not.

NASA Discipline Exobiology↗

Kinetic dissection of individual steps in the poly(C)-directed oligoguanylate synthesis from guanosine 5'-monophosphate 2-methylimidazolide

A kinetic study of oligoguanylate synthesis on a polycytidylate template, poly(C), as a function of the concentration of the activated monomer, guanosine 5'-monophosphate 2-methylimidazolide, 2-MeImpG, is reported. Reactions were run with 0.005-0.045 M 2-MeImpG in the presence of 0.05 M poly(C) at 23 degrees C. The kinetic results are consistent with a reaction scheme (eq 1) that consists of a series of consecutive steps, each step representing the addition of one molecule of 2-MeImpG to the growing oligomer. This scheme allows the calculation of second-order rate constants for every step by analyzing the time-dependent growth of each oligomer. Computer simulations of the course of reaction based on the determined rate constants and eq 1 are in excellent agreement with the product distributions seen in the HPLC profiles. In accord with an earlier study (Fakhrai, H.; Inoue, T.; Orgel, L. E. Tetrahedron 1984, 40, 39), rate constants, ki, for the formation of the tetramer and longer oligomers up to the 16-mer were found to be independent of length and somewhat higher than k3 (formation of trimer), which in turn is much higher than k2 (formation of dimer). The ki (i > or = 4), k3, and k2 values are not true second-order rate constants but vary with monomer concentration. Mechanistic models for the dimerization (Scheme I) and elongation reactions (Scheme II) are proposed that are consistent with our results. These models take into account that the monomer associates with the template in a cooperative manner. Our kinetic analysis allowed the determination of rate constants for the elementary processes of covalent bond formation between two monomers (dimerization) and between an oligomer and a monomer (elongation) on the template. A major conclusion from our study is that bond formation between two monomer units or between a primer and a monomer is assisted by the presence of additional next-neighbor monomer units. This is consistent with recent findings with hairpin oligonucleotides (Wu, T.; Orgel, L. E. J. Am. Chem. Soc. 1992, 114, 317). Our study is the first of its kind that shows the feasibility of a thorough kinetic analysis of a template-directed oligomerization and provides a detailed mechanistic model of these reactions.

Non-NASA Center↗

Spectroscopy of Jet-Cooled Neutral and Ionized PAHs: Implications for Interstellar Dust

We present the gas-phase spectroscopy of neutral and ionized polycyclic aromatic hydrocarbons (PAHs) measured in the W-Visible-NIR range in an astrophysically relevant environment. These measurements provide data on PAHs and nanometer sized particles that can now be directly compared to astronomical observations. The harsh physical conditions of the IS medium - characterized by a low temperature, an absence of collisions and strong VUV radiation fields - are simulated in the laborat'ory by associating a molecular beam with an ionizing discharge to generate a cold plasma expansion. PAH ions are formed from the neutral precursors in an isolated environment at low temperature ($\sim lOO$-K). The spectra of neutral and ionized PAHs are measured using the high sensitivity methods of cavity ring down spectroscopy (CRDS) and multiplex integrated cavity output spectroscopy (MICOS). These experiments provide unique information on the spectra of free, cold large carbon molecules and ions in the gas phase. The electronic bands measured for ionized PAH are found to be intrinsically broad ($\geq$20 cm$^{-l}$) while the bands associated with the neutral precursors are narrower (of the order of 2 - 10 cm$^{-l}$). The laboratory data are discussed and compared with recent astronomical spectra of large and narrow DIBs and with the spectra of circumstellar environments of selected carbon stars (see contribution of Cami et al.) and the implications for the interstellar PAH population are derived. Preliminary results also show that carbon nanoparticles are formed during the short residence time of the precursors in the plasma. This finding holds great potential for understanding the formation process of interstellar grains.

Salama, F.↗

Sputtering of Surfaces by Ion Irradiation: A Comparison of Molecular Dynamics and Binary Collision Approximation Models to Laboratory Measurements

We compare various sputtering simulation methods to experimental results in both the low energy (<1 keV) and high energy (≥1 keV) impact regimes for argon ions impacting a pure copper substrate at normal incidence. Our results indicate that for high energy impacts, both binary collision approximation (BCA) and molecular dynamics methods can be used to generate reasonable predictions for the yield and energy distribution of the sputtered atoms. We also find reasonable agreement between the theoretical and experimental results down to impact energies of 600 eV. However, at 200 eV impact energies, significant discrepancies appear between the experimental and theoretical ejecta energy distributions in the peak position, the width of the energy distribution, and the magnitude of the high energy tail. These discrepancies appear to arise from the experimental results being only for atoms sputtered normal to the substrate surface, whereas the theoretical results are integrated over all 2π solid angles above the surface. Using the BCA code SDTrimSP and limiting the results to only atoms emitted within ±15° of the surface normal brings theory and experiment into reasonable agreement. These results suggest that for low energy impacts, the energy distribution of sputtered atoms is highly dependent on the emission angle of the ejecta.

Solar wind↗

Tribological characteristics of a composite total-surface hip replacement

Continuous fiber, woven E glass composite femoral shells having the same elastic properties as bone were fabricated. The shells were then encrusted with filled epoxy wear resistant coatings and run dry against ultrahigh molecular weight polyethylene acetabular cups in 42,000 and 250,000 cycle wear tests on a total hip simulator. The tribological characteristics of these continuous fiber particulate composite femoral shells articulating with ultrahigh molecular weight polyethylene acetabular cups were comparable to those of a vitallium ball articulating with an ultrahigh molecular weight polyethylene acetabular cup.

Jones, W. R., Jr.↗

DSMC calculations for the delta wing

Results are reported from three-dimensional direct simulation Monte Carlo (DSMC) computations, using a variable-hard-sphere molecular model, of hypersonic flow on a delta wing. The body-fitted grid is made up of deformed hexahedral cells divided into six tetrahedral subcells with well defined triangular faces; the simulation is carried out for 9000 time steps using 150,000 molecules. The uniform freestream conditions include M = 20.2, T = 13.32 K, rho = 0.00001729 kg/cu m, and T(wall) = 620 K, corresponding to lambda = 0.00153 m and Re = 14,000. The results are presented in graphs and briefly discussed. It is found that, as the flow expands supersonically around the leading edge, an attached leeside flow develops around the wing, and the near-surface density distribution has a maximum downstream from the stagnation point. Coefficients calculated include C(H) = 0.067, C(DP) = 0.178, C(DF) = 0.110, C(L) = 0.714, and C(D) = 1.089. The calculations required 56 h of CPU time on the NASA Langley Voyager CRAY-2 supercomputer.

Celenligil, M. Cevdet↗

Effect of Molecular Flexibility upon Ice Adhesion Shear Strength

Ice formation on aircraft surfaces effects aircraft performance by increasing weight and drag leading to loss of lift. Current active alleviation strategies involve pneumatic boots, heated surfaces, and usage of glycol based de-icing fluids. Mitigation or reduction of in-flight icing by means of a passive approach may enable retention of aircraft capabilities, i.e., no reduction in lift, while reducing the aircraft weight and mechanical complexity. Under a NASA Aeronautics Research Institute Seedling activity, the effect of end group functionality and chain length upon ice adhesion shear strength (IASS) was evaluated with the results indicating that chemical functionality and chain length (i.e. molecular flexibility) affected IASS. Based on experimental and modeling results, diamine monomers incorporating molecular flexibility as either a side chain or in between diamine functionalities were prepared, incorporated into epoxy resins that were subsequently used to fabricate coatings on aluminum substrates, and tested in a simulated icing environment. The IASS was found to be lower when molecular flexibility was incorporated in the polymer chain as opposed to a side chain.

Smith, Joseph G.↗

On the Formation of Massive Stars

We calculate numerically the collapse of slowly rotating, nonmagnetic, massive molecular clumps of masses 30,60, and 120 Stellar Mass, which conceivably could lead to the formation of massive stars. Because radiative acceleration on dust grains plays a critical role in the clump's dynamical evolution, we have improved the module for continuum radiation transfer in an existing two-dimensional (axial symmetry assumed) radiation hydrodynamic code. In particular, rather than using "gray" dust opacities and "gray" radiation transfer, we calculate the dust's wavelength-dependent absorption and emission simultaneously with the radiation density at each wavelength and the equilibrium temperatures of three grain components: amorphous carbon particles. silicates, and " dirty ice " -coated silicates. Because our simulations cannot spatially resolve the innermost regions of the molecular clump, however, we cannot distinguish between the formation of a dense central cluster or a single massive object. Furthermore, we cannot exclude significant mass loss from the central object(s) that may interact with the inflow into the central grid cell. Thus, with our basic assumption that all material in the innermost grid cell accretes onto a single object. we are able to provide only an upper limit to the mass of stars that could possibly be formed. We introduce a semianalytical scheme for augmenting existing evolutionary tracks of pre-main-sequence protostars by including the effects of accretion. By considering an open outermost boundary, an arbitrary amount of material could, in principal, be accreted onto this central star. However, for the three cases considered (30, 60, and 120 Stellar Mass originally within the computation grid), radiation acceleration limited the final masses to 3 1.6, 33.6, and 42.9 Stellar Mass, respectively, for wavelength-dependent radiation transfer and to 19.1, 20.1, and 22.9 Stellar Mass. for the corresponding simulations with gray radiation transfer. Our calculations demonstrate that massive stars can in principle be formed via accretion through a disk. The accretion rate onto the central source increases rapidly after one initial free-fall time and decreases monotonically afterward. By enhancing the nonisotropic character of the radiation field, the accretion disk reduces the effects of radiative acceleration in the radial direction - a process we call the "flashlight effect." The flashlight effect is further amplified in our case by including the effects of frequency-dependent radiation transfer. We conclude with the warning that a careful treatment of radiation transfer is a mandatory requirement for realistic simulations of the formation of massive stars.

Yorke, Harold W.↗

Effects of Inert Dust Clouds on the Extinction of Strained, Laminar Flames at Normal and Micro Gravity

A combined experimental and detailed numerical study was conducted on the interaction between chemically inert solid particles and strained, atmospheric methane/air and propane/air laminar flames, both premixed and non-premixed. Experimentally, the opposed jet configuration was used with the addition of a particle seeder capable of operating in conditions of varying gravity. The particle seeding system was calibrated under both normal and micro gravity and a noticeable gravitational effect was observed. Flame extinction experiments were conducted at normal gravity by seeding inert particles at various number densities and sizes into the reacting gas phase. Experimental data were taken for 20 and 37 (mu) nickel alloy and 25 and 60 (mu) aluminum oxide particles. The experiments were simulated by solving along the stagnation streamline the conservation equations of mass, momentum, energy, and species conservation for both phases, with detailed descriptions of chemical kinetics, molecular transport, and thermal radiation. The experimental data were compared with numerical simulations, and insight was provided into the effects on extinction of the fuel type, equivalence ratio, flame configuration, strain rate. particle type. particle size. particle mass, delivery rate. the orientation of particle injection with respect to the flame and gravity. It was found that for the same injected solid mass, larger particles can result in more effective flame cooling compared to smaller particles, despite the fact that equivalent masses of the larger particles have smaller total surface area to volume ratio. This counter-intuitive finding resulted from the fact that the heat exchange between the two phases is controlled by the synergistic effect of the total contact area and the temperature difference between the two phases. Results also demonstrate that meaningful scaling of interactions between the two phases may not be possible due to the complexity of the couplings between the dynamic and thermal parameters of the problem.

Andac, M. Gurhan↗