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At least 19 records

Structure and dynamics of amorphous water ice

Further insight into the structure and dynamics of amorphous water ice, at low temperatures, was obtained by trapping in it Ar, Ne, H2, and D2. Ballistic water-vapor deposition results in the growth of smooth, approximately 1 x 0.2 micrometer2, ice needles. The amorphous ice seems to exist in at least two separate forms, at T < 85 K and at 85 < T < 136.8 K, and transform irreversibly from one form to the other through a series of temperature-dependent metastable states. The channels formed by the water hexagons in the ice are wide enough to allow the free penetration of H2 and D2 into the ice matrix even in the relatively compact cubic ice, resulting in H2-(D2-) to-ice ratios (by number) as high as 0.63. The larger Ar atoms can penetrate only into the wider channels of amorphous ice, and Ne is an intermediate case. Dynamic percolation behavior explains the emergence of Ar and Ne (but not H2 and D2) for the ice, upon warming, in small and big gas jets. The big jets, each containing approximately 5 x 10(10) atoms, break and propel the ice needles. Dynamic percolation also explains the collapse of the ice matrix under bombardment by Ar , at a pressure exceeding 2.6 dyn cm-2, and the burial of huge amounts of gas inside the collapsed matrix, up to an Ar-to-ice of 3.3 (by number). The experimental results could be relevant to comets, icy satellites, and icy grain mantles in dense interstellar clouds.

NASA Program Exobiology↗

A coupled fluid-structure dynamic analysis for water impact loads

In this paper a nonlinear transient, hydroelastic method is developed for response analysis of the Space Shuttle recoverable booster on water impact. At each time step, coupled equations of fluid flow and structure dynamics are solved with an iterative, self-correcting process. Rigid body motions are represented by large angle equations. Local deformations are represented by a NASTRAN-generated model of the three-dimensional structure. The fluid is represented by series solutions of the potential flow equation which include the effects of the local structure motions. The resulting water loads and structural stresses obtained will aid in qualification of the final structural design. Comparisons are made to experimental impact data to validate the method.

Herting, D. N.↗

Molecular Dynamics Studies of Structure and Functions of Water-Membrane Interfaces

A large number of essential cellular processes occur at the interfaces between water and membranes. The selectivity and dynamics of these processes are largely determined by the structural and electrical properties of the water-membrane interface. We investigate these properties by the molecular dynamics method. Over the time scales of the simulations, the membrane undergoes fluctuations described by the capillary wave model. These fluctuations produce occasional thinning defects in the membrane which provide effective pathways for passive transport of ions and small molecules across the membrane. Ions moving through the membrane markedly disrupt its structure and allow for significant water penetration into the membrane interior. Selectivity of transport, with respect to ionic charge, is determined by the interfacial electrostatic potential. Many small molecules. of potential significance in catalysis, bioenergetics and pharmacology, are shown to bind to the interface. The energetics and dynamics of this process will be discussed.

Pohorille, Andrew↗

Molecular dynamics studies of simple membrane-water interfaces: Structure and functions in the beginnings of cellular life

Molecular dynamics computer simulations of the structure and functions of a simple membrane are performed in order to examine whether membranes provide an environment capable of promoting protobiological evolution. Our model membrane is composed of glycerol 1-monooleate. It is found that the bilayer surface fluctuates in time and space, occasionally creating thinning defects in the membrane. These defects are essential for passive transport of simple ions across membranes because they reduce the Born barrier to this process by approximately 40%. Negative ions are transferred across the bilayer more readily than positive ions due to favorable interactions with the electric field at the membrane-water interface. Passive transport of neutral molecules is, in general, more complex than predicted by the solubility-diffusion model. In particular, molecules which exhibit sufficient hydrophilicity and lipophilicity concentrate near membrane surfaces and experience 'interfacial resistance' to transport. The membrane-water interface forms an environment suitable for heterogeneous catalysis. Several possible mechanisms leading to an increase of reaction rates at the interface are discussed. We conclude that vesicles have many properties that make them very good candidates for earliest protocells. Some potentially fruitful directions of experimental and theoretical research on this subject are proposed.

Pohorille, Andrew↗

Crystallization of amorphous water ice in the solar system

Electron diffraction studies of vapor-deposited water ice have characterized the dynamical structural changes during crystallization that affect volatile retention in cometary materials. Crystallization is found to occur by nucleation of small domains, while leaving a significant part of the amorphous material in a slightly more relaxed amorphous state that coexists metastably with cubic crystalline ice. The onset of the amorphous relaxation is prior to crystallization and coincides with the glass transition. Above the glass transition temperature, the crystallization kinetics are consistent with the amorphous solid becoming a "strong" viscous liquid. The amorphous component can effectively retain volatiles during crystallization if the volatile concentration is approximately 10% or less. For higher initial impurity concentrations, a significant amount of impurities is released during crystallization, probably because the impurities are trapped on the surfaces of micropores. A model for crystallization over long timescales is described that can be applied to a wide range of impure water ices under typical astrophysical conditions if the fragility factor D, which describes the viscosity behavior, can be estimated.

NASA Center ARC↗

Emergence of Simple Ion Channels by Self-Assembly of Short Peptides

As protocells transitioned from structures bound by membranes made of simple amphiphiles, such as fatty acids, to structures containing phospholipid membranes, they became nearly impermeable to charged species. Yet, the ability to transport ions across membranes was vital to regulating cellular volume, pH homeostasis, generating energy and sensing the environment. For this reason, life evolved ion channels, protein structures surrounding water-filled pores in the membrane that facilitated ion transport. In contemporary cells, ion channels are complex protein assemblies. Could the same function be carried out, even if less efficiently and selectively, by much simpler peptides at the origins of life? To answer this question, we turned to trichogen (GAIV), an 11-residue peptide that was found to permeabilize membrane, causing leakage of the vesicle content including ions. Since GAIV is synthesized non-gnomically, it represents as excellent model for the earliest, poorly optimized channels. Understanding the mechanism by which short peptides, such as GAIV, mediate ion transport across membranes provides crucial information on the emergence, structure and the mechanism of action of the earliest ion channels. In this study, we used extensive molecular dynamics (MD) simulations to investigate directly spontaneous assembly of GAIV peptide and its structural dynamics, the formation of an induced water pore across the membrane and consequently ion conduction through the membrane.

Wei, Chenyu↗

Gallery of fluid motion

Winning photographs from the ninth Annual Fluid Mechanics Photo Contest held by the Division of Fluid Dynamics of the American Physical Society in November 1991 are displayed. Pictures are presented of vortex flows, a periodic axisymmetric vortex breakdown in a cylinder with a rotating end wall, impacting water drops, a vortex structure behind a disk started from rest, dynamic stall, blue waves, isotherms in turbulent Rayleigh-Benard convection, a square jet, 'vapor lines' emanating from water droplets, viscosity effects on the directional solidification of NH4Cl solution in a Hele-Shaw cell, and stationary cross-flow vortices.

Reed, Helen L.↗

Structure and energetics of model amphiphilic molecules at the water liquid-vapor interface - A molecular dynamics study

A molecular dynamics study of adsorption of p-n-pentylphenol at infinite dilution at the water liquid-vapor interface is reported. The calculated free energy of adsorption is -8.8 +/- 0.7 kcal/mol, in good agreement with the experimental value of -7.3 kcal/mol. The transition between the interfacial region and the bulk solution is sharp and well-defined by energetic, conformational, and orientational criteria. At the water surface, the phenol head group is mostly immersed in aqueous solvent. The most frequent orientation of the hydrocarbon tail is parallel to the interface, due to dispersion interactions with the water surface. This arrangement of the phenol ring and the alkyl chain requires that the chain exhibits a kink. As the polar head group is being moved into the solvent, the chain length increases and the tail becomes increasingly aligned toward the surface normal, such that the nonpolar part of the molecule exposed to water is minimized. The same effect was achieved when phenol was replaced by a more polar head group, phenolate.

Pohorille, Andrew↗

Marshall Space Flight Center Faculty Fellowship Program

The Faculty Fellowship program was revived in the summer of 2015 at NASA Marshall Space Flight Center, following a period of diminished faculty research activity here since 2006 when budget cuts in the Headquarters' Education Office required realignment. Several senior Marshall managers recognized the need to involve the Nation's academic research talent in NASA's missions and projects to the benefit of both entities. These managers invested their funds required to establish the renewed Faculty Fellowship program in 2015, a 10-week residential research involvement of 16 faculty in the laboratories and offices at Marshall. These faculty engineers and scientists worked with NASA collaborators on NASA projects, bringing new perspectives and solutions to bear. This Technical Memorandum is a compilation of the research reports of the 2015 Marshall Faculty Fellowship program, along with the Program Announcement (appendix A) and the Program Description (appendix B). The research touched on seven areas-propulsion, materials, instrumentation, fluid dynamics, human factors, control systems, and astrophysics. The propulsion studies included green propellants, gas bubble dynamics, and simulations of fluid and thermal transients. The materials investigations involved sandwich structures in composites, plug and friction stir welding, and additive manufacturing, including both strength characterization and thermosets curing in space. The instrumentation projects involved spectral interfero- metry, emissivity, and strain sensing in structures. The fluid dynamics project studied the water hammer effect. The human factors project investigated the requirements for close proximity operations in confined spaces. Another team proposed a controls system for small launch vehicles, while in astrophysics, one faculty researcher estimated the practicality of weather modification by blocking the Sun's insolation, and another found evidence in satellite data of the detection of a warm-hot intergalactic medium filament. Our goal is to continue the Faculty Fellowship effort with Center funds in succeeding summers.

Six, N. F.↗

On Promoting the Use of Lidar Systems in Forest Ecosystem Research

Forest structure is an important driver of ecosystem dynamics, including the exchange of carbon, water and energy between canopies and the atmosphere. Structural descriptors are also used in numerous studies of eco-logical processes and ecosystem services. Over the last 20+ years, lidar technology has fundamentally changed the way we observe and describe forest structure, and it will continue to impact the ways in which we investigate and monitor the relations between forest structure and functions. Here we present the currently available lidar system types (ground, air, and space-based), we highlight opportunities and challenges associated with each system, as well as challenges associated with a wider use of lidar technology and wider availability of lidar derived products. We also suggest pathways for lidar to further contribute to addressing questions in forest ecosystem science and increase benefits to a wider community of researchers.

Lidar systems↗

Population dynamics of transgenic strain Escherichia coli Z905/pPHL7 in freshwater and saline lake water microcosms with differing microbial community structures

Populations of Escherichia coli Z905/pPHL7, a transgenic microorganism, were heterogenic in the expression of plasmid genes when adapting to the conditions of water microcosms of various mineralization levels and structure of microbial community. This TM has formed two subpopulations (ampicillin-resistant and ampicillin-sensitive) in every microcosm. Irrespective of mineralization level of a microcosm, when E. coli Z905/pPHL7 alone was introduced, the ampicillin-resistant subpopulation prevailed, while introduction of the TM together with indigenous bacteria led to the dominance of the ampicillin-sensitive subpopulation. A high level of lux gene expression maintained longer in the freshwater microcosms than in sterile saline lake water microcosms. A horizontal gene transfer has been revealed between the jointly introduced TM and Micrococcus sp. 9/pSH1 in microcosms with the Lake Shira sterile water. c2005 COSPAR. Published by Elsevier Ltd. All rights reserved.

Ecosystem↗

Characterization of Deficiencies in the Frequency Domain Forced Response Analysis Technique for Supersonic Turbine Bladed Disks

Turbine blades in rocket and jet engine turbomachinery experience enormous harmonic loading conditions. These loads result from the integer number of upstream and downstream stator vanes as well as the other turbine stages. Assessing the blade structural integrity is a complex task requiring an initial characterization of whether resonance is possible and then performing a forced response analysis if that condition is met. The standard technique for forced response analysis in rocket engine turbines is to decompose a computational fluid dynamics (CFD).generated flow field into its harmonic components, and to then perform a frequency response analysis at the problematic natural frequencies using cyclically symmetric structural dynamic models. Recent CFD analysis and water-flow testing at NASA/MSFC, though, indicates that this technique may miss substantial harmonic and non ]harmonic excitation sources that become present in complex flows. This complex content can only be captured by a CFD flow field encompassing at least an entire revolution. A substantial development effort to create a series of software programs to enable application of the 360 degree forcing function in a frequency response analysis on cyclic symmetric models has been completed (to be described in a future paper), but the question still remains whether the frequency response analysis itself is capable of capturing the excitation content sufficiently. Two studies comparing frequency response analysis with transient response analysis, therefore, of bladed-disks undergoing this complex flow environment have been performed. The first is of a bladed disk with each blade modeled by simple beam elements and the disk modeled with plates (using the finite element code MSC/NASTRAN). The focus of this model is to be representative of response of realistic bladed disks, and so the dimensions are roughly equivalent to the new J2X rocket engine 1st stage fuel pump turbine. The simplicity of the model allows the CFD load to be able to be readily applied, along with analytical and experimental variations in both the temporal and spatial fourier components of the excitation. In addition, this model is a first step in identifying response differences between transient and frequency forced response analysis techniques. The second phase assesses this difference for a much more realistic solid model of a bladed-disk in order to evaluate the effect of the spatial variation in loading on blade dominated modes. Neither research on the accuracy of the frequency response method when used in this context or a comprehensive study of the effect of test-observed variation on blade forced response have been found in the literature, so this research is a new contribution to practical structural dynamic analysis of gas turbines. The primary excitation of the upstream nozzles interacts with the blades on fuel pump of the J2X causes the 5th Nodal diameter modes to be excited, as explained by Tyler and Sofrin1, so a modal analysis was first performed on the beam/plate model and the 5ND bladed-disk mode at 40167 hz was identified and chosen to be the one excited at resonance (see figure 1). The first forced response analysis with this model focuses on identifying differences between frequency and transient response analyses. A hypothesis going into the analysis was that perhaps the frequency response was enforcing a temporal periodicity that did not really exist, and so therefore it would overestimate the response. As high dynamic response was a considerable source of stress in the J2X, examining this concept could potentially be beneficial for the program.

Brown, Andrew M.↗

Observation of Deep Convective Cloud-Top Height and Vertical Temperature Structure of Hurricane Using Hyperspectral Infrared Sounder and its Single-Field-View Retrieval Products

A new method utilizing hyperspectral infrared sounders is developed to estimate cloud top height (CTH) for deep convective clouds from hurricane, or tropical cyclone (TC). By analyzing measurements from the Cross-track Infrared Sounder (CrIS), and further validating with radiative transfer simulations, we identified an inverted-V spectral feature in the ozone (O3) band near 9.6 μm, which correlates with deep convective clouds. The depth of this feature can be used to estimate the CTH of a TC's eyewall and surrounding rain bands. This approach effectively captures the cloud structure of the TC. Additionally, a new single Field of View sounder products (SiFSAP), derived from CrIS and the Advanced Technology Microwave Sounder (ATMS), will be used to analyze the vertical temperature and water vapor structure, offering more insights into TC dynamics.

Single-field-view retrieval↗

Structure of Water Ice in the Solar System

Nearly all of the properties of solar system ices (chemical reaction rates, volatile retention and release, vaporization behavior, thermal conductivity, infrared spectral characteristics and the like) are a direct consequence of ice structure. However, the characterization of astrophysical ices and their laboratory analogs has typically utilized indirect measurements which yield phenomenological interpretations. When water ice is vapor-deposited at 14 K and warmed until it volatilizes in moderate vacuum, the ice undergoes a series of amorphous to amorphous and amorphous to crystalline structural transitions which we have characterized by diffraction methods. These structural transitions correlate with and underlie many phenomena observed in laboratory infrared and gas release experiments. The elucidation of the dynamic structural changes which occur in vapor-deposited water ice as a function of time, temperature and radiation history allows for the more complete interpretation of remote observations of astrophysical ices and their laboratory analogs.

Blake, David↗

High-Density Amorphous Ice, the Frost on Interstellar Grains

Most water ice in the universe is in a form which does not occur naturally on Earth and of which only minimal amounts have been made in the laboratory. We have encountered this 'high-density amorphous ice' in electron diffraction experiments of low-temperature (T less than 30 K) vapor-deposited water and have subsequently modeled its structure using molecular dynamics simulations. The characteristic feature of high-density amorphous ice is the presence of 'interstitial' oxygen pair distances between 3 and 4 A. However, we find that the structure is best described as a collapsed lattice of the more familiar low-density amorphous form. These distortions are frozen in at temperatures below 38 K because, we propose, it requires the breaking of one hydrogen bond, on average, per molecule to relieve the strain and to restructure the lattice to that of low-density amorphous ice. Several features of astrophysical ice analogs studied in laboratory experiments are readily explained by the structural transition from high-density amorphous ice into low-density amorphous ice. Changes in the shape of the 3.07 gm water band, trapping efficiency of CO, CO loss, changes in the CO band structure, and the recombination of radicals induced by low-temperature UV photolysis all covary with structural changes that occur in the ice during this amorphous to amorphous transition. While the 3.07 micrometers ice band in various astronomical environments can be modeled with spectra of simple mixtures of amorphous and crystalline forms, the contribution of the high-density amorphous form nearly always dominates.

Jenniskens, P.↗