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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Thermospheric molecular oxygen

Thermospheric studies to date have relied heavily on model values of O2 concentration, which are in turn indirectly derived. This paper reports the results of a comparison of a large data base of directly measured O2 concentrations with the concentrations obtained from the MSIS model atmosphere. For concentrations of 10 billion/cu cm the direct measurements are larger than the model values by up to 50%. For concentrations of 100 million/cu cm the measured values are in agreement with the model to within 10%. A comparison is made of the computed major thermospheric species by using both the MSIS and the measured O2 concentrations. The impact is largest in the odd nitrogen species NO, N(S-4), and N(+), where the difference in concentration can be as much as 70%, and also on O2(+).

Torr, M. R.↗
NASA NTRS1985

Alanine synthesis from glyceraldehyde and ammonium ion in aqueous solution

The formation of alanine (ala) form C(14)-glyceraldehyde and ammonium phosphate in the presence or absence of a thiol is reported. At ambient temperature, ala synthesis was six times more rapid in the presence of 3-mercaptopropionic acid than in its absence (0.6 and 0.1 percent, respectively, after 60 days). Similarly, the presence of another thiol, N-acetylcysteinate, increased the production of ala, as well as of lactate. The reaction pathway of thiol-catalyzed synthesis of ala, with the lactic acid formed in a bypath, is suggested. In this, dehydration of glyceraldehyde is followed by the formation of hemithioacetal. In the presence of ammonia, an imine is formed, which eventually yields ala. This pathway is consistent with the observation that the rate ratio of ala/lactate remains constant throughout the process. The fact that the reaction takes place under anaerobic conditions in the presence of H2O and with the low concentrations of simple substrates and catalysts makes it an attractive model prebiotic reaction in the process of molecular evolution.

Weber, A. L.↗
NASA NTRS1986

Significance of brown dwarfs

The significance of brown dwarfs for resolving some major problems in astronomy is discussed. The importance of brown dwarfs for models of star formation by fragmentation of molecular clouds and for obtaining independent measurements of the ages of stars in binary systems is addressed. The relationship of brown dwarfs to planets is considered.

Black, D. C.↗
NASA NTRS1987

Analysis of non-premixed turbulent reacting flows

Studies of chemical reactions occurring in turbulent flows are important in the understanding of combustion and other applications. Current numerical methods are limited in their applications due to the numerical resolution required to completely capture all length scales, but, despite the fact that realistic combustion cannot be solved completely, numerical simulations can be used to give insight into the interaction between the processes of turbulence and chemical reaction. The objective was to investigate the effects of turbulent motion on the effects of chemical reaction to gain some insight on the interaction of turbulence, molecular diffusion, and chemical reaction to support modeling efforts. A direct turbulence simulation spectral code was modified to include the effects of chemical reaction and applied to an initial value problem of chemical reaction between non-premixed species. The influence of hydrodynamics on the instantaneous structure of the reaction was investigated. The local scalar dissipation rates and the local reaction rates were examined to determine the influence of vorticity or rate of strain on the reaction and the structure of the scalar field.

Leonard, Andy D.↗
NASA NTRS1988

Detection of the 2(20) to 2(21) transition of HDO in Orion A - Evidence for dense clumped gas in the hot core

Results of the first detection of the 10.3 GHz 2(20) to 2(21) transition of HDO in Orion A are presented. Two components of OMC-1 have been identified, a hot core and a spike component associated with the compact molecular ridge cloud. The hot core is modeled as having an effective radiation temperature of 350 K and an HDO column density of 8 x 10 to the 16th/sq cm. The spike component is best fitted by a column density in HDO of about 6 x 10 to the 15th/sq cm. The present data are consistent with clumping and with cloud collision models of maser excitation.

Petuchowski, S. J.↗
NASA NTRS1989

Photochemistry of the atmosphere of Uranus

A detailed one-dimensional photochemical model incorporating vertical transport by eddy and molecular diffusion is used to study the importance of chemical and physical processes that control the hydrocarbon abundances in the stratosphere of Uranus. The study includes updated photochemical reaction rates and photolysis branching ratios; explicit calculation of the condensation rate of condensing species; and appropriate boundary conditions at the tropopause. It is found that the basic photochemical process generally produces low net conversion efficiencies of methane to higher hydrocarbons. However, even with these low efficiencies, the total condensation rate, which represents the net rate of conversion of methane to hydrocarbons, is roughly 2 x 10 to the -16th g/cm sec, in agreement with the upper range of the low condensation rate for the production of the stratospheric aerosol layer as determined by Pollack et al. (1987). Furthermore, a range of vertical transport rates is required to separately match the observational constraints on hydrocarbon abundances. The solar reflection data refer to the sunlit polar region of Uranus and require an eddy diffusion coefficient of K approx. = 50 sq cm/sec for globally averaged insolation or K approx = 1500 (Nh/N) exp 1/2 for overhead sun. The Voyager 2 Utraviolet Spectrometer solar occultation data refer to the equatorial regions, thus implying a large latitudinal gradient in stratospheric hydrocarbon abundance.

Summers, Michael E.↗
NASA NTRS1990

Solar nebula origin for volatile gases in Halley's comet

The conditions for Comet Halley formation are presently considered in light of the application of physical and chemical processes in the solar nebula environments to the present data base on the composition of the comet's gases. Key molecular ratios are compared to solar nebula model predictions, and the nebular thermochemistry is quantified for a range of solar elemental compositions which correspond to varying water depletion states in the inner nebula. Assuming that inner nebula chemistry is catalyzed by reaction on grains, it is judged that the abundances of the volatile C species CH4, CO, and CO2 in Halley could have been supplied by the solar nebula.

Engel, Steffi↗
NASA NTRS1994

An investigation of solar wind effects on the evolution of the Martian atmosphere

This investigation concentrated on the question of how atmosphere escape, related to both photochemistry and the Mars solar wind interaction, may have affected the evolution of Mars' atmosphere over time. The principal investigator and postdoctoral researcher adopted the premise that contemporary escape processes have dominated the losses to space over the past 3.5 billion years, but that the associated loss rates have been modified by solar evolution. A model was constructed for the contemporary escape scenario based on knowledge gained from both Venus in-situ measurements from Pioneer Venus Orbiter and Mars measurements from Phobos-2. Venus provided a valuable second example of a weakly magnetized planet having a similar solar wind interaction where we have more knowledge from observations. The model included photochemical losses from recombining ionospheric molecular ions, scavenging Martian upper atmosphere ('pickup') ions by the solar wind, and sputtering of the atmosphere by reentering pickup ions. The existence of the latter mechanism was realized during the course of the supported investigation, and is now thought by Jakosky and Pepin to explain some of the Martian noble gas isotope ratios.

Luhmann, Janet G.↗
NASA NTRS1994

Interaction of a Model Peptide with a Water--Bilayer System

We discuss a molecular dynamics study of the alanine dipeptide at the interface between water and a glycerol-1-monooleate (GMO) bilayer. The dipeptide is interfacially active and incorporates into the bilayer without disrupting its structure. The interfacial region that is readily penetrated by the dipeptide spans the entire head group portion of the bilayer. The polar groups of the alanine dipeptide mostly remain well solvated by water and the oxygen atoms of GMO, and conformations of the dipeptide are characterized by (phi, psi) angles typical of alpha-helix and beta-sheet structures. When the molecule is deeper in the bilayer, the C(sub 7eq) state also becomes stable. The barrier to the isomerization reaction at the interface is lower than in bulk phases. After 7 ns of trajectories, the system is not fully equilibrated, due to slow collective motions involving GMO head groups. These result in decreased mobility and lower rates of isomerization of the dipeptide at the interface.

Pohorille, A.↗
NASA NTRS1994

Effects of Spaceflight and Hindlimb Suspension on the Posture and Gait of Rats

Instability of posture and gait in astronauts following spaceflight (SF) is thought to result from muscle atrophy and from changes in sensory-motor integration in the CNS (central nervous system) that occur during adaptation to microgravity (micro-G). Individuals are thought to have developed, during SF, adaptive changes for the processing of proprioceptive, vestibular and visual sensory inputs with reduced weighting of gravity-based signals and increased weighting of visual and tactile cues. This sensory-motor rearrangement in the CNS apparently occurs to optimize neuromuscular system function for effective movement and postural control in micro-G. However, these adaptive changes are inappropriate for the 1 g environment and lead to disruptions in posture and gait on return to Earth. Few reports are available on the effects of SF on the motor behavior of animals. Rats studied following 18.5 - 19.5 days of SF in the COSMOS program were described as being ..'inert, apathetic, slow'.. and generally unstable. The hindlimbs of these rats were ..'thrust out from the body with fingers pulled apart and the shin unnaturally pronated'. On the 6th postflight day motor behavior was described as similar to that observed in preflight observations. Improved understanding of the mechanisms leading to these changes can be obtained in animal models through detailed analysis of neural and molecular mechanisms related to gait. To begin this process the posture and gait of rats were examined following exposure to either SF or hindlimb suspension (HLS), and during recovery from these conditions.

Fox, R. A.↗
NASA NTRS2003

Subgrid Combustion Modeling for the Next Generation National Combustion Code

In the first year of this research, a subgrid turbulent mixing and combustion methodology developed earlier at Georgia Tech has been provided to researchers at NASA/GRC for incorporation into the next generation National Combustion Code (called NCCLES hereafter). A key feature of this approach is that scalar mixing and combustion processes are simulated within the LES grid using a stochastic 1D model. The subgrid simulation approach recovers locally molecular diffusion and reaction kinetics exactly without requiring closure and thus, provides an attractive feature to simulate complex, highly turbulent reacting flows of interest. Data acquisition algorithms and statistical analysis strategies and routines to analyze NCCLES results have also been provided to NASA/GRC. The overall goal of this research is to systematically develop and implement LES capability into the current NCC. For this purpose, issues regarding initialization and running LES are also addressed in the collaborative effort. In parallel to this technology transfer effort (that is continuously on going), research has also been underway at Georgia Tech to enhance the LES capability to tackle more complex flows. In particular, subgrid scalar mixing and combustion method has been evaluated in three distinctly different flow field in order to demonstrate its generality: (a) Flame-Turbulence Interactions using premixed combustion, (b) Spatially evolving supersonic mixing layers, and (c) Temporal single and two-phase mixing layers. The configurations chosen are such that they can be implemented in NCCLES and used to evaluate the ability of the new code. Future development and validation will be in spray combustion in gas turbine engine and supersonic scalar mixing.

Menon, Suresh↗
NASA NTRS2004

Application of Polarization to the MODIS Aerosol Retrieval Over Land

Reflectance measurements in the visible and infrared wavelengths, from the Moderate Resolution Imaging Spectroradiometer (MODIS), are used to derive aerosol optical thicknesses (AOT) and aerosol properties over land surfaces. The measured spectral reflectance is compared with lookup tables, containing theoretical reflectance calculated by radiative transfer (RT) code. Specifically, this RT code calculates top of the atmosphere (TOA) intensities based on a scalar treatment of radiation, neglecting the effects of polarization. In the red and near infrared (NIR) wavelengths the use of the scalar RT code is of sufficient accuracy to model TOA reflectance. However, in the blue, molecular and aerosol scattering dominate the TOA signal. Here, polarization effects can be large, and should be included in the lookup table derivation. Using a RT code that allows for both vector and scalar calculations, we examine the reflectance differences at the TOA, with and without polarization. We find that the differences in blue channel TOA reflectance (vector - scalar) may reach values of 0.01 or greater, depending on the sun/surface/sensor scattering geometry. Reflectance errors of this magnitude translate to AOT differences of 0.1, which is a very large error, especially when the actual AOT is low. As a result of this study, the next version of aerosol retrieval from MODIS over land will include polarization.

Levy, Robert C.↗
NASA NTRS2004

Cross-Linked Nanotube Materials with Variable Stiffness Tethers

The constitutive properties of a cross-linked single-walled carbon nanotube material are predicted with a multi-scale model. The material is modeled as a transversely isotropic solid using concepts from equivalent-continuum modeling. The elastic constants are determined using molecular dynamics simulation. Some parameters of the molecular force field are determined specifically for the cross-linker from ab initio calculations. A demonstration of how the cross-linked nanotubes may affect the properties of a nanotube/polyimide composite is included using a micromechanical analysis.

Frankland, Sarah-Jane V.↗
NASA NTRS2004

[Using Molecular Simulations to Understand Complex Nanoscale Dynamic Phenomena in Polymer Solutions]

The first half of the project concentrated on molecular simulation studies of the translocation of model molecules for single-stranded DNA through a nanosized pore. This has resulted in the publication, Translocation of a polymer chain across a nanopore: A Brownian dynamics simulation study, by Pu Tian and Grant D. Smith, JOURNAL OF CHEMICAL PHYSICS VOLUME 119, NUMBER 21 1 DECEMBER 2003, which is attached to this report. In this work we carried out Brownian dynamics simulation studies of the translocation of single polymer chains across a nanosized pore under the driving of an applied field (chemical potential gradient) designed to mimic an electrostatic field. The translocation process can be either dominated by the entropic barrier resulted from restricted motion of flexible polymer chains or by applied forces (or chemical gradient). We focused on the latter case in our studies. Calculation of radius of gyration of the translocating chain at the two opposite sides of the wall shows that the polymer chains are not in equilibrium during the translocation process. Despite this fact, our results show that the one-dimensional diffusion and the nucleation model provide an excellent description of the dependence of average translocation time on the chemical potential gradients, the polymer chain length and the solvent viscosity. In good agreement with experimental results and theoretical predictions, the translocation time distribution of our simple model shows strong non-Gaussian characteristics. It is observed that even for this simple tube-like pore geometry, more than one peak of translocation time distribution can be generated for proper pore diameter and applied field strengths. Both repulsive Weeks-Chandler-Anderson and attractive Lennard-Jones polymer-nanopore interaction were studied. Attraction facilitates the translocation process by shortening the total translocation time and dramatically improve the capturing of polymer chain. The width of the translocation time distribution was found to decrease with increasing temperature, increasing field strength, and decreasing pore diameter.

Smith, Grant↗
NASA NTRS2006

Insitu Calibration of Quartz Crystal Microbalances

Computer models that predict the rate at which molecular contamination will deposit on optical surfaces typically use outgassing source terms, measured with quartz crystal microbalances, as a basis for the prediction. The American Society of Testing and Materials, Standard Test Method for Contamination Outgassing Characteristics of Spacecraft Materials (Method E-1559), is probably the best know technique used by the aerospace community to measure the outgassing rates or source terms of materials. A simple method for the insitu calibration of quartz crystal microbalances, based on the heat of enthalphy of Adipic Acid, has been developed and demonstrated by the Marshall Space Flight Center, Environmental Effects Group. The calibration has been demonstrated over a sample temperature range of 25 to 66 degrees Celsius and deposition rates of 7 x 10 (exp -11) grams/cm(sup 2)-s and greater, for several measurement system configurations. This calibration technique is fully compatible with the American Society for Testing and Materials, Method E-1559, as well as other methodology. The calibration requires no modification of outgassing facilities employing an effusion cell and does not degrade the performance or function of typical vacuum systems.

Albyn, Keith↗
NASA NTRS2012

Complex Protostellar Chemistry

Two decades ago, our understanding of the chemistry in protostars was simple-matter either fell into the central star or was trapped in planetary-scale objects. Some minor chemical changes might occur as the dust and gas fell inward, but such effects were overwhelmed by the much larger scale processes that occurred even in bodies as small as asteroids. The chemistry that did occur in the nebula was relatively easy to model because the fall from the cold molecular cloud into the growing star was a one-way trip down a well-known temperature-pressure gradient; the only free variable was time. However, just over 10 years ago it was suggested that some material could be processed in the inner nebula, flow outward, and become incorporated into comets (1, 2). This outward flow was confirmed when the Stardust mission returned crystalline mineral fragments (3) from Comet Wild 2 that must have been processed close to the Sun before they were incorporated into the comet. In this week's Science Express, Ciesla and Sandford (4) demonstrate that even the outermost regions of the solar nebula can be a chemically active environment. Their finding could have consequences for the rest of the nebula.

Nuth, Joseph A., III↗
NASA NTRS2012

Multiscale Modeling of Grain Boundaries in ZrB2: Structure, Energetics, and Thermal Resistance

A combination of ab initio, atomistic and finite element methods (FEM) were used to investigate the structures, energetics and lattice thermal conductance of grain boundaries for the ultra high temperature ceramic ZrB2. Atomic models of idealized boundaries were relaxed using density functional theory. Information about bonding across the interfaces was determined from the electron localization function. The Kapitza conductance of larger scale versions of the boundary models were computed using non-equilibrium molecular dynamics. The interfacial thermal parameters together with single crystal thermal conductivities were used as parameters in microstructural computations. FEM meshes were constructed on top of microstructural images. From these computations, the effective thermal conductivity of the polycrystalline structure was determined.

Lawson, John W.↗
NASA NTRS1999

Modeling the Activity of Single Genes

The central dogma of molecular biology states that information is stored in DNA, transcribed to messenger RNA (mRNA) and then translated into proteins. The human genome project is expected to determine the complete sequence of all human genes, and the genomes of several other organisms are already completely sequenced.

gene↗