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At least 235 records · Page 13

Terraced spreading of simple liquids on solid surfaces

We have studied the spreading of liquid drops on a solid surface by molecular-dynamics simulations of coexisting three-phase Lennard-Jones systems of liquid, vapor, and solid. We consider both spherically symmetric atoms and diatomic molecules, and a range of interaction strengths. As the attraction between liquid and solid increases we observe a smooth transition in spreading regimes, from partial to complete to terraced wetting. In the terraced case, where distinct monomolecular layers spread with different velocities, the layers are ordered but not solid, with substantial molecular diffusion both within and between layers. The quantitative behavior resembles recent experimental findings, but the detailed dynamics differ. In particular, the layers exhibit an unusual spreading law, where their radii vary in time as R-squared approximately equal to log10t, which disagrees with experiments on polymeric liquids as well as recent calculations.

Yang, Ju-Xing↗

Wetting Hysteresis at the Molecular Scale

The motion of a fluid-fluid-solid contact line on a rough surface is well known to display hysteresis in the contact angle vs. velocity relationship. In order to understand the phenomenon at a fundamental microscopic level, we have conducted molecular dynamics computer simulations of a Wilhelmy plate experiment in which a solid surface is dipped into a liquid bath, and the force-velocity characteristics are measured. We directly observe a systematic variation of force and contact angle with velocity, which is single-valued for the case of an atomically smooth solid surface. In the microscopically rough case, however, we find (as intuitively expected) an open hysteresis loop. Further characterization of the interface dynamics is in progress.

Jin, Wei↗

Simulation of RCC Crack Growth Due to Carbon Oxidation in High-Temperature Gas Environments

The carbon wall oxidation technique coupled with a CFD technique was employed to study the flow in the expanding crack channel caused by the oxidation of the channel carbon walls. The recessing 3D surface morphing procedure was developed and tested in comparison with the arcjet experimental results. The multi-block structured adaptive meshing was used to model the computational domain changes due to the wall recession. Wall regression rates for a reinforced carbon-carbon (RCC) samples, that were tested in a high enthalpy arcjet environment, were computationally obtained and used to assess the channel expansion. The test geometry and flow conditions render the flow regime as the transitional to continuum, therefore Navier-Stokes gas dynamic approach with the temperature jump and velocity slip correction to the boundary conditions was used. The modeled mechanism for wall material loss was atomic oxygen reaction with bare carbon. The predicted channel growth was found to agree with arcjet observations. Local gas flow field results were found to affect the oxidation rate in a manner that cannot be predicted by previous mass loss correlations. The method holds promise for future modeling of materials gas-dynamic interactions for hypersonic flight.

Titov, E. V.↗

Modeling Chemical Reactions in Classical Molecular Dynamics Simulations

An algorithm capable of incorporating multi-step reaction mechanisms into atomistic molecular dynamics (MD) simulations using traditional fixed valence force fields is proposed and implemented within the framework of LAMMPS (Large-scale Atomic Molecular Massively Parallel Simulator). This extension, referred to as fix bond/react, enables bonding topology modifications during a running MD simulation using pre- and post-reaction bonding templates to carry out a pre-specified reaction. Candidate reactants are first identified by interatomic separation, followed by the application of a generalized topology matching algorithm to confirm they match the pre-reaction template. This is followed by a topology conversion to match the post-reaction template and a dynamic relaxation to minimize high energy configurations. Two case studies, the condensation polymerization of nylon 6,6 and the formation of a highly-crosslinked epoxy, are simulated to demonstrate the robustness, stability, and speed of the algorithm. Improvements which could increase its utility are discussed.

Jacob R Gissinger↗

Ab Initio Electronic Structure Calculations of CNN for CN Excitation Studies

Titan’s atmosphere is composed mostly of N 2 with a small amount of CH 4 , and so, shock layers around craft entering Titan’s atmosphere will contain a variety of molecules formed from H, C, and N atoms, including the cyanogen radical CN. Sensitivity analysis has shown that the radiative heat flux predicted by computational fluid dynamics (CFD) simulations of Titan entry has up to 14% uncertainty due to the rate coefficients for collisional (de)excitation reactions that control the population of CN in its first and second excited states. The red and violet emission bands from CN’s first and second excited states, respectively, are known to be large sources of radiative heat flux on capsules entering Titan’s atmosphere.[2, 3] So, the simulated population of CN in its first and second excited states is very important, but currently has some inherent uncertainty coming from the data for the rate coefficients for reaction 1. The goal of the present project is to provide improved rate coefficient data for these reactions from first principles quantum chemistry calculations. This work reports on preliminary electronic structure calculations generated at a large number of triatomic geometries of interest, which show multiple avoided crossings at collinear arrangements. This suggests that collisional (de)excitation of CN by N atoms is likely to proceed through these geometries.

Eric Geistfeld↗

Coronal and chromospheric physics

Achievements and completed results are discussed for investigations covering solar activity during the solar maximum mission and the solar maximum year; other studies of solar activity and variability; infrared and submillimeter photometry; solar-related atomic physics; coronal and transition region studies; prominence research; chromospheric research in quiet and active regions; solar dynamics; eclipse studies; and polarimetry and magnetic field measurements. Contributions were also made in defining the photometric filterograph instrument for the solar optical telescope, designing the combined filter spectrograph, and in expressing the scientific aims and implementation of the solar corona diagnostic mission.

Jefferies, J. T.↗

Coupling of newborn ions to the solar wind by electromagnetic instabilities and their interaction with the bow shock

The process by which the solar wind assimilates newly ionized atoms is important for understanding the presence of planetary or interstellar helium in the solar wind, the dynamics of the Active Magnetospheric Particle Tracer Explorers (AMPTE) lithium releases in front of the earth's bow shock, and the formation of cometary tails. In this paper is examined how newborn ions can be coupled to the solar wind in the direction parallel to the magnetic field by means of electromagnetic instabilities driven by the distribution of newborn ions. The linear properties of three instabilities are analyzed and compared with numerical solutions of the linear dispersion equation, while their nonlinear behavior is followed by means of computer simulation to obtain the characteristic time for the pickup process. With a primary emphasis on the AMPTE lithiuim releases, various degrees of realism are introduced into the calculations to model the upstream conditions and the intersection of the lithium with the bow shock. It is shown that a time-dependent shock model is needed to correctly reproduce the amount of lithium which is transmitted through the shock and that the resulting lithium ion distribution is still likely to be subject to the same type of instabilities in the magnetosheath. Applications of these results to comets, in particular the artificial comet expected to be generated by the AMPTE barium release in the magnetosheath, is also briefly discussed.

Winske, D.↗

An Experiment to Study Sporadic Sodium Layers in the Earth's Mesosphere and Lower Thermosphere

The Utah State University / Space Dynamics Lab was funded under a NASA Grant. This investigation has been part of Rockwell Universities Sudden Atom Layer Investigation (SAL). USU/SDL provided an electron density measurement instrument, the plasma frequency probe, which was launched on the vehicle 21.117 from Puerto-Rico in February of 1998. The instrument successfully measured electron density as designed and measurement techniques included in this version of the Plasma Frequency probe provided valuable insight into the electron density structures associated with sudden sodium layers in a collisional plasma. Electron density data was furnished to Rockwell University but no science meetings were held by Rockwell Data from the instrument was presented to the scientific community at the URSI General Session in 1999. A paper is in preparation for publication in Geophysical Research Letters. The following document provides a summary of the experiment and data obtained as a final report on this grant.

Swenson, Charles M.↗

Spray characterization and turbulence properties in an isothermal spray with swirl

In the present experimental study of the effects of swirl on the dynamic behavior of drops and on the velocity and turbulence fields of an isothermal spray, using a two-component phase Doppler particle analyzer, mean velocity and turbulence properties were obtained for the gas phase. Large differences are noted in the spatial distribution of the drops over the spray's size, velocity, and number density, when the spray in coflowing air is compared with the atomizer spraying into the swirling flow field with the same axial velocity. The turbulence properties of the swirling flow exhibit significant influence on the dynamic behavior of the drops.

Brena De La Rosa, A.↗

Stability of the equilibrium for atomic H in solid H2

The previously reported phenomenological rate process theory for the storage of atomic hydrogen free radicals in a tritium-impregnated crystalline molecular hydrogen solid is used to determine the dynamical stability of the constant uniform equilibrium solution. The analysis indicates that the equilibrium is unstable (thus, unattainable experimentally) for storage temperatures in a certain range (specifically between 0.134 and 0.80 K for 0.03% tritium by weight, and between 0.165 and 0.80 K for 1.20% tritium by weight), while being absolutely stable with respect to arbitrary small-amplitude perturbations for all storage temperatures below and above this range. The theory also predicts the maximum size for a stable H/H2 sample with an appreciable concentration of trapped H and a net excess rate of volumetric heating due to the tritium decay.

Rosen, G.↗

Dissipating Step Bunches during Crystallization under Transport Control

In studies of crystal formation by the generation and spreading of layers, equidistant step trains are considered unstable---bunches and other spatiotemporal patterns of the growth steps are viewed as ubiquitous. We provide an example to the opposite. We monitor the spatiotemporal dynamics of steps and the resulting step patterns during crystallization of the proteins ferritin and apoferritin using the atomic force microscope. The variations in step velocity and density are not correlated, indicating the lack of a long-range attraction between the steps. We show that (i) because of its coupling to bulk transport, nucleation of new layers is chaotic and occurs at the facet edges, where the interfacial supersaturation is higher; (ii) step bunches self-organize via the competition for supply from the solution; and, (iii) bunches of weakly interacting steps decay as they move along the face. Tests by numerical modeling support the conclusions about the mechanisms underlying our observations. The results from these systems suggest that during crystallization controlled by transport, with weakly or noninteracting growth steps, the stable kinetic state of the surface is an equidistant step train, and step bunches only arise during nucleation of new layers. Since nucleation only occurs at a few sites on the surface, the surface morphology may be controllably patterned or smoothened by locally controlling nucleation.

Lin, Hong↗

Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 are candidate materials for applications in extreme environments because of their high melting point, good mechanical properties and reasonable oxidation resistance. Unlike many ceramics, these materials have high thermal conductivity which can be advantageous, for example, to reduce thermal shock. Recently, we developed Tersoff style interatomic potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current. Results at room temperature and at elevated temperatures will be reported.

Lawson, JOhn W.↗

Lattice Thermal Conductivity from Atomistic Simulations: ZrB2 and HfB2

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗

Lattice Thermal Conductivity of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2 from Atomistic Simulations

Ultra high temperature ceramics (UHTC) including ZrB2 and HfB2 have a number of properties that make them attractive for applications in extreme environments. One such property is their high thermal conductivity. Computational modeling of these materials will facilitate understanding of fundamental mechanisms, elucidate structure-property relationships, and ultimately accelerate the materials design cycle. Progress in computational modeling of UHTCs however has been limited in part due to the absence of suitable interatomic potentials. Recently, we developed Tersoff style parameterizations of such potentials for both ZrB2 and HfB2 appropriate for atomistic simulations. As an application, Green-Kubo molecular dynamics simulations were performed to evaluate the lattice thermal conductivity for single crystals of ZrB2 and HfB2. The atomic mass difference in these binary compounds leads to oscillations in the time correlation function of the heat current, in contrast to the more typical monotonic decay seen in monoatomic materials such as Silicon, for example. Results at room temperature and at elevated temperatures will be reported.

Lawson, John W.↗

Interstellar-gas experiment (A0038)

The objectives of this experiment are to collect and isotopically analyze interstellar gas atoms around the orbit of the Earth for the purpose of obtaining new data relevant to understanding nucleosynthesis, and to study the dynamics of the interstellar wind inside the heliosphere and the isotopic composition of the interstellar medium outside the heliosphere. The experiment hardware will act as a set of simple cameras with high-purity copper-beryllium collecting foils serving as the film. The experiment housing will mount and thermally control the foils, establish the viewing angles and viewing direction, provide baffling to reject ambient neutral particles, provide a voltage grid to reject ionospheric charged particles, sequence collecting foils, control exposure times, and protect the foils from contamination during the deployment and retrieval of the LDEF. After being returned to Earth, the entrapped atoms can be analyzed by mass spectroscopy to determine the relative abundance of the different isotopes of helium and neon. An attempt will also be made to detect argon.

Lind, D. L.↗

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗

The Solar Dynamics Observatory, Studying the Sun and Its Influence on Other Bodies in the Solar System

The solar photon output, which was once thought to be constant, varies over all time scales from seconds during solar flares to years due to the solar cycle. These solar variations cause significant deviations in the Earth and space environments on similar time scales, such as affecting the atmospheric densities and composition of particular atoms, molecules, and ions in the atmospheres of the Earth and other planets. Presented and discussed will be examples of unprecedented observations from NASA's new solar observatory, the Solar Dynamics Observatory (SDO). Using three specialized instruments, SDO measures the origins of solar activity from inside the Sun, though its atmosphere, then accurately measuring the Sun's radiative output in X-ray and EUV wavelengths (0.1-121 nm). Along with the visually appealing observations will be discussions of what these measurements can tell us about how the plasma motions in all layers of the Sun modifies and strengthens the weak solar dipole magnetic field to drive large energy releases in solar eruptions. Also presented will be examples of how the release of the Sun's energy, in the form of photons and high energy particles, physically influence other bodies in the solar system such as Earth, Mars, and the Moon, and how these changes drive changes in the technology that we are becoming dependent upon. The presentation will continuously emphasize how SDO, the first satellite in NASA's Living with a Star program, improving our understanding of the variable Sun and its Heliospheric influence.

Chamberlin, P. C.↗

Observation of dynamic correlations in collisional redistribution and depolarization of light

Theory shows that to explain the polarization of light collisionally redistributed from the far line wings of an atomic transition, one must consider correlated events in which absorption during a collision, and propagation to the final Zeeman-state superposition at the end of the collision is important. Polarizations of up to about 40% have been measured in the far line wings, substantially confirming this prediction, and showing that scattering experiments cannot just be characterized by simple absorption or emission profiles.

Thomann, P.↗