Results for “atomic dynamics” — Page 26

NASA NTRS2004

Iron K Lines from Accretion Disks: Models for Line Production and Spectroscopic Constraints

Measured profiles of the iron K lines provide important dynamical information about emitting matrial in compact objects. However, much of the modeling work which has been used to infer the location and origin of line observed from AGN and galactic black hole sources is based on highly simplified assumptions about the microphysics of K line emission. In particular, many of the intrinsic line energies, widths and emissivities are based on central-field atomic calculations. We present the results of new calculations of the quantities for the entire iron isonuclear sequence, and demonstrate that the intrinsic K line spectra contain considerably more complexity than has been previously considered. We also present calculations of iron K emission and absorption spectra which include the new data, including the local spectrum radiated from an X-ray illuminated accretion disk. The implications for the interpretation of observed iron K lines from black hole sources will be discussed.

Kallman, Timothy↗

NASA NTRS2012

Radiative Feedback from Primordial Protostars and Final Mass of the First Stars

In this contribution, we review our efforts toward understanding the typical mass-scale of primordial stars. Our direct numerical simulations show that, in both of Population III.1 and III.2 cases, strong UV stellar radiative feedback terminatesmass accretion onto a protostar.AnHII region formed around the protostar very dynamically expands throughout the gas accreting envelope, which cuts off the gas supply to a circumstellar disk. The disk is exposed to the stellar UV radiation and loses its mass by photoevaporation. The derived final masses are 43 Stellar Mass and 17 Stellar Mass in our fiducial Population III.1 and III.2 cases. Much more massive stars should form in other exceptional conditions. In atomic-cooling halos where H2 molecules are dissociated, for instance, a protostar grows via very rapid mass accretion with the rates M* approx. 0.1 - 1 Stellar Mass/yr. Our newstellar evolution calculations show that the protostar significantly inflates and never contracts to reach the ZAMS stage in this case. Such the "supergiant protostars" have very low UV luminosity, which results in weak radiative feedback against the accretion flow. In the early universe, supermassive stars formed through this process might provide massive seeds of supermassive black holes.

star formation↗

NASA NTRS1987

On the meteor trail spectra

Meteor radiation appears as a result of collisions between meteoroid atoms and air molecules. Depending on duration, this radiation is usually divided into the following types: radiation of the meteor head; radiation of a coma surrounding or immediately following the meteor head; radiation of a trail formed as a result of fragments lagging behind or by the afterglow; and radiation of a meteor train forming from a tail as a result of various chemical and dynamical processes. To investigate physical processes caused by each of the above types, it is necessary to obtain the corresponding experimental data. The physical processes of the radiation and the measurement of the experimental data is discussed.

Ovezgeldyev, O. G.↗

NASA NTRSDate not supplied

Enabling Nuclear and Solar Thermal Propulsion with the Computational Laboratory: Faster and Cheaper Materials Characterization

Nuclear and solar thermal propulsion offer enhanced efficiencies for in-space travel which may open up the outer Solar System to both crewed and automated craft. However, these advanced propulsion systems require cutting-edge materials which are often not easily tested in the laboratory. Ab initio thermodynamics and other computational methods offer a way to test materials at high pressures and temperatures more quickly, and with reduced cost. Here, several case studies are presented which highlight the utility of modern simulation techniques. First, an extensive thermodynamic study was performed at the ab initio level to elucidate the role of hot hydrogen flow on the erosion of four refractory carbides to examine their appropriateness for use as channel coatings. A detailed analysis of reaction products informs estimates of erosion which are validated in comparison with heritage NERVA data. Specific material suggestions are made for both nuclear and solar designs. Secondly, we examined the mechanical behavior and chemical stability of various components of an idealized nuclear cermet core design using techniques spanning from the atomic to microscale. Next, the mechanical and chemical behavior of tungsten (a potential matrix material) and the stability of uranium mononitride (a potential ceramic fuel element), are characterized in the presence of hydrogen and at elevated temperatures with ab initio thermodynamics. Finally, the mechanical response and failure of tungsten under tensile strain is simulated at the micron scale with a combined finite element and dislocation dynamics approach. The resultant stress-strain data agrees well with experiments and leads to a workflow which can incorporate ab initio thermodynamic data into micron-scale simulations and thus provide real-world relevant estimates of erosion and stress-strain behavior. The power of this framework and our plans to use it in the future will be discussed.

William C Tucker↗

NASA NTRS1984

Computer simulation of protein systems

Ligand binding to dihydrofolate reductase (DHFR) is discussed. This is an extremely important enzyme, as it is the target of several drugs (inhibitors) which are used clinically as antibacterials, antiprotozoals and in cancer chemotherapy. DHFR catalyzes the NADPH (reduced nicotinamide adenine dinucleotide phosphate) dependent reduction of dihydrofolate to tetrahydrofolate, which is used in several pathways of purine and pyrimidine iosynthesis, including that of thymidylate. Since DNA synthesis is dependent on a continuing supply of thymidylate, a blockade of DHFR resulting in a depletion of thymidylate can lead to the cessation of growth of a rapidly proliferating cell line. DHFR exhibits a significant species to species variability in its sensitivity to various inhibitors. For example, trimethoprim, an inhibitor of DHFR, binds to bacterial DHFR's 5 orders of magnitude greater than to vertebrate DHFR's. The structural mechanics, dynamics and energetics of a family of dihydrofolate reductases are studied to rationalize the basis for the inhibitor of these enyzmes and to understand the molecular basis of the difference in the binding constants between the species. This involves investigating the conformational changes induced in the protein on binding the ligand, the internal strain imposed by the enzyme on the ligand, the restriction of fluctuations in atom positions due to binding and the consequent change in entropy.

Osguthorpe, D. J.↗

NASA NTRS2007

NASA Tech Briefs, October 2007

Topics covered include; Wirelessly Interrogated Position or Displacement Sensors; Ka-Band Radar Terminal Descent Sensor; Metal/Metal Oxide Differential Electrode pH Sensors; Improved Sensing Coils for SQUIDs; Inductive Linear-Position Sensor/Limit-Sensor Units; Hilbert-Curve Fractal Antenna With Radiation- Pattern Diversity; Single-Camera Panoramic-Imaging Systems; Interface Electronic Circuitry for an Electronic Tongue; Inexpensive Clock for Displaying Planetary or Sidereal Time; Efficient Switching Arrangement for (N + 1)/N Redundancy; Lightweight Reflectarray Antenna for 7.115 and 32 GHz; Opto-Electronic Oscillator Using Suppressed Phase Modulation; Alternative Controller for a Fiber-Optic Switch; Strong, Lightweight, Porous Materials; Nanowicks; Lightweight Thermal Protection System for Atmospheric Entry; Rapid and Quiet Drill; Hydrogen Peroxide Concentrator; MMIC Amplifiers for 90 to 130 GHz; Robot Would Climb Steep Terrain; Measuring Dynamic Transfer Functions of Cavitating Pumps; Advanced Resistive Exercise Device; Rapid Engineering of Three-Dimensional, Multicellular Tissues With Polymeric Scaffolds; Resonant Tunneling Spin Pump; Enhancing Spin Filters by Use of Bulk Inversion Asymmetry; Optical Magnetometer Incorporating Photonic Crystals; WGM-Resonator/Tapered-Waveguide White-Light Sensor Optics; Raman-Suppressing Coupling for Optical Parametric Oscillator; CO2-Reduction Primary Cell for Use on Venus; Cold Atom Source Containing Multiple Magneto- Optical Traps; POD Model Reconstruction for Gray-Box Fault Detection; System for Estimating Horizontal Velocity During Descent; Software Framework for Peer Data-Management Services; Autogen Version 2.0; Tracking-Data-Conversion Tool; NASA Enterprise Visual Analysis; Advanced Reference Counting Pointers for Better Performance; C Namelist Facility; and Efficient Mosaicking of Spitzer Space Telescope Images.

Source record↗

NASA NTRS1996

Studies of the Stability and Dynamics of Levitated Drops

This is a review of our experimental and theoretical studies relating to equilibrium and stability of liquid drops, typically of low viscosity, levitated in air by a sound field. The major emphasis here is on the physical principles and understanding behind the stability of levitated drops. A comparison with experimental data is also given, along with some fascinating pictures from high-speed photography. One of the aspects we shall deal with is how a drop can suddenly burst in an intense sound field; a phenomenon which can find applications in atomization technology. Also, we are currently investigating the phenomenon of suppression of coalescence between drops levitated in intense acoustic fields.

Anikumar, A.↗

NASA NTRS1989

Radiation pressure dynamics in planetary exospheres - A 'natural' framework

Exospheric theory is reformulated to provide for the analysis of dynamical underpinning of exospheric features. The formulation is based on the parabolic-cylindrical separability of the Hamiltonian that describes particle motions in the combined fields of planetary gravity and solar radiation pressure. An approximate solution for trajectory evolution in terms of orbital elements is derived and the role of the exopause in the tail phenomenon is discussed. Also, an expression is obtained for the bound constituent atom densities at outer planetocoronal positions along the planet-sun axis for the case of an evaporative, uniform exobase. This expression is used to estimate midnight density enhancements as a function of radial distance for the terrestrial planets.

Bishop, James↗

NASA NTRS1991

Static shape and instability of an acoustically levitated liquid drop

Dynamical aspects of a drop drastically flattened by acoustic radiation stress are considered. Its static equilibrium has been studied, starting with a dislike shape and modeling the sound field and the associated radiation stress according to this geometry. It is suggested that, at low viscosity, the ripples are capillary waves generated by the parametric instability excited by the membrane vibration, which is driven by the sound pressure. Atomization occurs whenever the membrane becomes so thin that the vibration is sufficiently intense. Buckling occurs when an existent equilibrium is unstable to a radial oscillation of the membrane because of the Bernoulli effect. The radiation stress at the rim of the flattened drop is also destabilizing and leads to horizontal expansion and subsequent breakup.

Lee, C. P.↗

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 NTRS2021

Fe xvii 2p–3s Line Ratio Diagnostic of Shock Formation Radius in O Stars

The 2p–3s lines of Fe xvii in the X-ray spectrum of the O-type star ζ Puppis exhibit an anomalous (3G + M2)/(3F) line ratio of ∼1.4, in comparison with ∼2.4 for almost all other collisionally excited astrophysical spectra. Based on the work of Mauche et al., we conjectured that the strong UV field of ζ Puppis produces the observed ratio by depopulation of metastable 3s excited states, and that the ratio can potentially be used as an independent diagnostic of plasma formation radius. We used the Flexible Atomic Code collisional-radiative model to model the effect of UV photoexcitation from O stars on the Fe xvii lines. We compared our model calculations to archival spectra of coronal and hot stars from the Chandra HETGS and XMM-Newton RGS to benchmark our calculations for various electron densities and UV field intensities. Our calculations show that UV photoexcitation does not produce a sufficiently large dynamic range in the 3F / (3F + 3G + M2) fraction to explain the difference in the observed ratio between coronal stars and ζ Pup. Thus, this effect likely cannot explain the observed line ratio of ζ Pup, and its origin is still unexplained.

Gabriel J. Grell↗

NASA NTRS2021

Fe XVII 2p–3s Line Ratio Diagnostic of Shock Formation Radius in O Stars

The 2p–3s lines of Fe xvii in the X-ray spectrum of the O-type star ζ Puppis exhibit an anomalous (3G + M2)/(3F) line ratio of ∼1.4, in comparison with ∼2.4 for almost all other collisionally excited astrophysical spectra. Based on the work of Mauche et al., we conjectured that the strong UV field of ζ Puppis produces the observed ratio by depopulation of metastable 3s excited states, and that the ratio can potentially be used as an independent diagnostic of plasma formation radius. We used the Flexible Atomic Code collisional-radiative model to model the effect of UV photoexcitation from O stars on the Fe xvii lines. We compared our model calculations to archival spectra of coronal and hot stars from the Chandra HETGS and XMM-Newton RGS to benchmark our calculations for various electron densities and UV field intensities. Our calculations show that UV photoexcitation does not produce a sufficiently large dynamic range in the 3F / (3F + 3G + M2) fraction to explain the difference in the observed ratio between coronal stars and ζ Pup. Thus, this effect likely cannot explain the observed line ratio of ζ Pup, and its origin is still unexplained.

Gabriel Grell↗

NASA NTRS1987

Structure property behavior of polyimide siloxane segmented copolymers

Procedures were developed for preparing soluble fully imidized polyimide-polydimethyl siloxane segmented copolymers of wide ranging compositions. At low siloxane levels, the materails behave as modified polyimides. At higher concentrations, the materials are analogous to thermoplastic elastomers. Characterization by dynamic mechanical and thermal analysis methods will be reported along with an assesment of the bulk mechanical properties and the surface behavior. The surface behavior is particularly interesting since the materials can be tailored to have siloxane surfaces even at rather low siloxane contents. This influences a number of properties such as the coefficient of friction and, importanly, the degradation of these materials under aggressive oxygen environments (e.g., atomic oxygen, oxygen plasma).

Arnold, C. A.↗

NASA NTRS1989

The influence of velocity-changing collisions on resonant degenerate four-wave mixing

The phase-conjugate signal observed in resonant degenerate four-wave mixing on the 6 3P2 to 7 3S1 transition of atomic Hg in an Hg-Ar discharge is investigated. At a fixed Ar pressure the variation of the signal with pump powers is explained by a model that includes the effects of velocity-changing collisions (VCCs). As the Ar pressure was varied from 0 to 1 torr, an increase in the phase-conjugate signal was observed and is ascribed to a change in the discharge dynamics with Ar pressure and to the influence of VCCs. To further clarify the role of collisions and optical pumping, degenerate four-wave mixing spectra are examined as a function of pump power. Line shapes are briefly discussed.

Richardson, W. H.↗

NASA NTRS1998

Process-Parameter-Dependent Optical and Structural Properties of ZrO2MgO Mixed-Composite Films Evaporated from the solid Solution

The process-parameter-dependent optical and structural properties of ZrO2MgO mixed-composite material have been investigated. Optical properties were derived from spectrophotometric measurements. By use of atomic force microscopy, x-ray diffraction analysis, and energy-dispersive x-ray (EDX) analysis, the surface morphology, grain size distributions, crystallographic phases, and process-dependent material composition of films have been investigated. EDX analysis made evident the correlation between the oxygen enrichment in the films prepared at a high level of oxygen pressure and the very low refractive index. Since oxygen pressure can be dynamically varied during a deposition process, coatings constructed of suitable mixed-composite thin films can benefit from continuous modulation of the index of refraction. A step modulation approach is used to develop various multilayer-equivalent thin-film devices.

Sahoo, N. K.↗

NASA NTRS2008

A New Concurrent Multiscale Methodology for Coupling Molecular Dynamics and Finite Element Analyses

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

Yamakov, Vesselin↗

NASA NTRS2008

An Embedded Statistical Method for Coupling Molecular Dynamics and Finite Element Analyses

The coupling of molecular dynamics (MD) simulations with finite element methods (FEM) yields computationally efficient models that link fundamental material processes at the atomistic level with continuum field responses at higher length scales. The theoretical challenge involves developing a seamless connection along an interface between two inherently different simulation frameworks. Various specialized methods have been developed to solve particular classes of problems. Many of these methods link the kinematics of individual MD atoms with FEM nodes at their common interface, necessarily requiring that the finite element mesh be refined to atomic resolution. Some of these coupling approaches also require simulations to be carried out at 0 K and restrict modeling to two-dimensional material domains due to difficulties in simulating full three-dimensional material processes. In the present work, a new approach to MD-FEM coupling is developed based on a restatement of the standard boundary value problem used to define a coupled domain. The method replaces a direct linkage of individual MD atoms and finite element (FE) nodes with a statistical averaging of atomistic displacements in local atomic volumes associated with each FE node in an interface region. The FEM and MD computational systems are effectively independent and communicate only through an iterative update of their boundary conditions. With the use of statistical averages of the atomistic quantities to couple the two computational schemes, the developed approach is referred to as an embedded statistical coupling method (ESCM). ESCM provides an enhanced coupling methodology that is inherently applicable to three-dimensional domains, avoids discretization of the continuum model to atomic scale resolution, and permits finite temperature states to be applied.

Saether, E.↗

NASA NTRS2010

High Resolution, Non-Dispersive X-Ray Calorimeter Spectrometers on EBITs and Orbiting Observatories

X-ray spectroscopy is the primary tool for performing atomic physics with Electron beam ion trap (EBITs). X-ray instruments have generally fallen into two general categories, 1) dispersive instruments with very high spectral resolving powers but limited spectral range, limited count rates, and require an entrance slit, generally, for EBITs, defined by the electron beam itself, and 2) non-dispersive solid-state detectors with much lower spectral resolving powers but that have a broad dynamic range, high count rate ability and do not require a slit. Both of these approaches have compromises that limit the type and efficiency of measurements that can be performed. In 1984 NASA initiated a program to produce a non-dispersive instrument with high spectral resolving power for x-ray astrophysics based on the cryogenic x-ray calorimeter. This program produced the XRS non-dispersive spectrometers on the Astro-E, Astro-E2 (Suzaku) orbiting observatories, the SXS instrument on the Astro-H observatory, and the planned XMS instrument on the International X-ray Observatory. Complimenting these spaceflight programs, a permanent high-resolution x-ray calorimeter spectrometer, the XRS/EBIT, was installed on the LLNL EBIT in 2000. This unique instrument was upgraded to a spectral resolving power of 1000 at 6 keV in 2003 and replaced by a nearly autonomous production-class spectrometer, the EBIT Calorimeter Spectrometer (ECS), in 2007. The ECS spectrometer has a simultaneous bandpass from 0.07 to over 100 keV with a spectral resolving power of 1300 at 6 keV with unit quantum efficiency, and 1900 at 60 keV with a quantum efficiency of 30%. X-ray calorimeters are event based, single photon spectrometers with event time tagging to better than 10 us. We are currently developing a follow-on instrument based on a newer generation of x-ray calorimeters with a spectral resolving power of 3000 at 6 keV, and improved timing and measurement cadence. The unique capabilities of the x-ray calorimeter spectrometer, coupled with higher spectral resolution dispersive spectrometers to resolve line blends, has enabled many science investigations, to date mostly in our x-ray laboratory astrophysics program. These include measurements of absolute cross sections for Land K shell emission from Fe and Ni, charge exchange measurements in many astrophysically abundant elements, lifetime measurements, line ratios, and wavelength measurements. In addition, we have performed many additional measurements in nuclear physics, and in support of diagnostics for laser fusion, for example. In this presentation we will give a detailed overview of x-ray calorimeter instruments in general and in our EBIT laboratory astrophysics program in particular. We will also discuss the science yield of our measurements at EBIT over the last decade) prospects for future science enabled by the current generation of spectrometers and that will be expanded in the near future by the next generation of spectrometers starting in 2611.

Porter, Frederick S.↗