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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records

Numerical Simulation of Nanostructure Growth

Nanoscale structures, such as nanowires and carbon nanotubes (CNTs), are often grown in gaseous or plasma environments. Successful growth of these structures is defined by achieving a specified crystallinity or chirality, size or diameter, alignment, etc., which in turn depend on gas mixture ratios. pressure, flow rate, substrate temperature, and other operating conditions. To date, there has not been a rigorous growth model that addresses the specific concerns of crystalline nanowire growth, while demonstrating the correct trends of the processing conditions on growth rates. Most crystal growth models are based on the Burton, Cabrera, and Frank (BCF) method, where adatoms are incorporated into a growing crystal at surface steps or spirals. When the supersaturation of the vapor is high, islands nucleate to form steps, and these steps subsequently spread (grow). The overall bulk growth rate is determined by solving for the evolving motion of the steps. Our approach is to use a phase field model to simulate the growth of finite sized nanowire crystals, linking the free energy equation with the diffusion equation of the adatoms. The phase field method solves for an order parameter that defines the evolving steps in a concentration field. This eliminates the need for explicit front tracking/location, or complicated shadowing routines, both of which can be computationally expensive, particularly in higher dimensions. We will present results demonstrating the effect of process conditions, such as substrate temperature, vapor supersaturation, etc. on the evolving morphologies and overall growth rates of the nanostructures.

Hwang, Helen H.↗

Modeling Growth of Nanostructures in Plasmas

As semiconductor circuits shrink to CDs below 0.1 nm, it is becoming increasingly critical to replace and/or enhance existing technology with nanoscale structures, such as nanowires for interconnects. Nanowires grown in plasmas are strongly dependent on processing conditions, such as gas composition and substrate temperature. Growth occurs at specific sites, or step-edges, with the bulk growth rate of the nanowires determined from the equation of motion of the nucleating crystalline steps. Traditional front-tracking algorithms, such as string-based or level set methods, suffer either from numerical complications in higher spatial dimensions, or from difficulties in incorporating surface-intense physical and chemical phenomena. Phase field models have the robustness of the level set method, combined with the ability to implement surface-specific chemistry that is required to model crystal growth, although they do not necessarily directly solve for the advancing front location. We have adopted a phase field approach and will present results of the adatom density and step-growth location in time as a function of processing conditions, such as temperature and plasma gas composition.

Hwang, Helen H.↗

Multi-Scale Computational Modeling of Two-Phased Metal Using GMC Method

A multi-scale computational model for determining plastic behavior in two-phased CMSX-4 Ni-based superalloys is developed on a finite element analysis (FEA) framework employing crystal plasticity constitutive model that can capture the microstructural scale stress field. The generalized method of cells (GMC) micromechanics model is used for homogenizing the local field quantities. At first, GMC as stand-alone is validated by analyzing a repeating unit cell (RUC) as a two-phased sample with 72.9% volume fraction of gamma'-precipitate in the gamma-matrix phase and comparing the results with those predicted by finite element analysis (FEA) models incorporating the same crystal plasticity constitutive model. The global stress-strain behavior and the local field quantity distributions predicted by GMC demonstrated good agreement with FEA. High computational saving, at the expense of some accuracy in the components of local tensor field quantities, was obtained with GMC. Finally, the capability of the developed multi-scale model linking FEA and GMC to solve real life sized structures is demonstrated by analyzing an engine disc component and determining the microstructural scale details of the field quantities.

nickel alloys↗

Three dimensional modeling of cirrus during the 1991 FIRE IFO 2: Detailed process study

A three-dimensional model of cirrus cloud formation and evolution, including microphysical, dynamical, and radiative processes, was used to simulate cirrus observed in the FIRE Phase 2 Cirrus field program (13 Nov. - 7 Dec. 1991). Sulfate aerosols, solution drops, ice crystals, and water vapor are all treated as interactive elements in the model. Ice crystal size distributions are fully resolved based on calculations of homogeneous freezing of solution drops, growth by water vapor deposition, evaporation, aggregation, and vertical transport. Visible and infrared radiative fluxes, and radiative heating rates are calculated using the two-stream algorithm described by Toon et al. Wind velocities, diffusion coefficients, and temperatures were taken from the MAPS analyses and the MM4 mesoscale model simulations. Within the model, moisture is transported and converted to liquid or vapor by the microphysical processes. The simulated cloud bulk and microphysical properties are shown in detail for the Nov. 26 and Dec. 5 case studies. Comparisons with lidar, radar, and in situ data are used to determine how well the simulations reproduced the observed cirrus. The roles played by various processes in the model are described in detail. The potential modes of nucleation are evaluated, and the importance of small-scale variations in temperature and humidity are discussed. The importance of competing ice crystal growth mechanisms (water vapor deposition and aggregation) are evaluated based on model simulations. Finally, the importance of ice crystal shape for crystal growth and vertical transport of ice are discussed.

Jensen, Eric J.↗

Aerosol-Cloud Interactions during Tropical Deep Convection: Evidence for the Importance of Free Tropospheric Aerosols

NASA's 2002 CRYSTAL-FACE field experiment focused on the formation and evolution of tropical cirrus cloud systems in southern Florida. Multiple aircraft extensively sampled cumulonimbus dynamical and microphysical properties, as well as characterizing ambient aerosol populations both inside and outside the full depth of the convective column. On July 18, unique measurements were taken when a powerful updraft was traversed directly by aircraft, providing a window into the primary source region of cumulonimbus anvil crystals. Observations of the updraft, entered at approximately l0 km altitude and -34 C, indicated more than 200 cloud particles per mL at vertical velocities exceeding 20 m/s and the presence of significant condensation nuclei and liquid water within the core. In this work, aerosol and cloud phase observations are integrated by simulating the updraft conditions using a large-eddy resolving model with 3 explicit multiphase microphysics, including treatment of size-resolved aerosol fields, aerosol activation and freezing, and evaporation of cloud particles back to the aerosol phase. Simulations were initialized with observed thermodynamic and aerosol size distributions profiles and convection was driven by surface fluxes assimilated from the ARPS forecast model. Model results are consistent with the conclusions that most crystals are homogeneously frozen droplets and that entrained free tropospheric aerosols may contribute a significant fraction of the crystals. Thus most anvil crystals appear to be formed aloft in updraft cores, well above cloud base. These conclusions are supported by observations of hydrometeor size distribution made while traversing the dore, as well as aerosol and cloud particle size distributions generally observed by aircraft below 4km and crystal properties generally observed by aircraft above 12km.

Ackerman, A.↗

Aerosol–Ice Formation Closure: A Southern Great Plains Field Campaign

Prediction of ice formation in clouds presents one of the grand challenges in the atmospheric sciences. Immersion freezing initiated by ice-nucleating particles (INPs) is the dominant pathway of primary ice crystal formation in mixed-phase clouds, where supercooled water droplets and ice crystals coexist, with important implications for the hydrological cycle and climate. However, derivation of INP number concentrations from an ambient aerosol population in cloud-resolving and climate models remains highly uncertain. We conducted an aerosol-ice formation closure pilot study using a field-observational approach to evaluate the predictive capability of immersion freezing INPs. The closure study relies on co-located measurements of the ambient size-resolved and single-particle composition and INP number concentrations. The acquired particle data serve as input in several immersion freezing parameterizations, that are employed in cloud-resolving and climate models, for prediction of INP number concentrations. We discuss in detail one closure case study in which a front passed through the measurement site, resulting in a change of ambient particle and INP populations. We achieved closure in some circumstances within uncertainties, but we emphasize the need for freezing parameterization of potentially missing INP types and evaluation of the choice of parameterization to be employed. Overall, this closure pilot study aims to assess the level of parameter details and measurement strategies needed to achieve aerosol-ice formation closure. The closure approach is designed to accurately guide immersion freezing schemes in models, and ultimately identify the leading causes for climate model bias in INP predictions.

ice formation↗

Piezoelectricity and pyroelectricity in polyvinylidene fluoride - Influence of the lattice structure

Piezoelectric and pyroelectric responses of beta-phase (Phase I) polyvinylidene fluoride are predicted for a model system of polarizable point dipoles. The model incorporates the influence of the orthorhombic crystal structure by including the dependence of the internal electric field on the lattice parameters. Strong anisotropy in the piezoelectric response under uniaxial stress is predicted as a consequence of the orthorhombic lattice structure. Predictions are found to be in reasonable agreement with room-temperature experimental data.

Purvis, C. K.↗

Pyroxene stability and the composition of the lunar magma ocean

Data on the liquidus stability fields of pyroxene phases in lunar-like systems are used to predict the crystallization sequence and residual liquid composition of lunar magma oceans. Fractional and equilibrium crystallization of major and trace elements are modeled quantitatively through use of analytical expressions for liquidus phase boundaries. According to the model, a magma ocean that differentiated chiefly at low pressure and contained 6-8 wt% A1203 and a subchondritic Ca/Al ratio probably formed the lunar crust. The chondrite-normalized pattern of heavy REE depletion in the magma ocean could have developed by self-contamination of extensively fractionated liquids, or could have been imparted during accretion.

Longhi, J.↗

CRYSTAL, EOS Validation, and CAMEX-5

CAMEX-5 is at an early phase of concept development. This future field deployment (2004 or 2005) concerning hurricanes could potentially benefit from collaboration with other programs within NASA. Specifically, the recently completed CRYSTAL- Florida Area Cirrus Experiment (FACE) offers a useful model of such a collaborative endeavor. CRYSTAL-FACE was concerned with deep tropical convection and its impact on the upper troposphere. Three separate NASA R&A Programs joined in supporting CRYSTAL-FACE, including the Radiation Sciences Program, the Atmospheric Chemistry, Modeling & Analysis Program, and the Upper Atmosphere Research Program as well as the EOS Validation Program. In addition, the National Science Foundation and the Department of Energy Atmospheric Measurements Programs were also substantive partners. Insights will be given into how this cooperative field experiment came to be and how it worked in the field. Possibilities for similar model for CAMEX-5 will be explored.

Starr, David↗

Testing Solar Flare Models with BATSE

We propose to use high-sensitivity Burst and Transient Source Experiment (BATSE) hard X-ray observations to test the thick-target and electric field acceleration models of solar flares. We will compare the predictions made by these models with hard X-ray spectral observations obtained with BATSE and simultaneous soft X-ray Ca XIX emission observed with the Yohkoh Bragg Crystal Spectrometer (BCS). The increased sensitivities of the BATSE and BCS (relative to previous detectors) permits a renewed study of the relationship between heating and dynamical motions during the crucial rise phase of flares. With these observations, we will: (1) investigate the ability of the thick-target model to explain the temporal evolution of hard X-ray emission relative to the soft X-ray blueshift during the earliest stages of the impulsive phase; and (2) search for evidence of electric-field acceleration as implied by temporal correlations between hard X-ray spectral breaks and the Ca XIX blueshift. The proposed study will utilize hard X-ray lightcurve and spectral measurements in the 10-100 keV energy range obtained with the BATSE Large Area Detectors (LAD). The DISCLA and CONT data will be the primary data products used in this analysis.

Zarro, Dominic M.↗

Influence of Melt Convection on Solid-Liquid Interface Under Terrestrial and Reduced Gravity Environments

Solidification and crystal growth processes involve thermal and solutal gradients within a molten phase. In the presence of gravity, such gradients result in convective flows which interact with diffusion fields at the solid-liquid interface. Dendritic growth kinetics was studied in transparent model systems which freeze similarily to most metals. Succinonitrile shows a strong influence of convection at supercoolings below about 1K. Fluid flows adjacent to solid-liquid interfaces and the behavior of shear flows in vertical annular geometries are studied. Novel low-frequency eigenstates were discovered and classified as coupled modes, for their involvement with interfacial deformation coupled to the fluid flow, and are unknown in systems without deformable interfaces. The dependence of coupled convection modes on interfacial geometry, gravity, fluid properties, and transformation characteristics studied for several annual flow arrangements with nominally pure solid-liquid systems.

Glicksman, M. E.↗

Application of Powder Diffraction Methods to the Analysis of Short- and Long-Range Atomic Order in Nanocrystalline Diamond and SiC: The Concept of the Apparent Lattice Parameter (alp)

Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.

Palosz, B.↗

Magnetism, dimensional changes, and magnetic transitions in hydrated cesium manganese chloride

Dimensional changes (strain) along the three principal crystal axes of the antiferromagnet CsMnCl3-2H2O are studied as a function of magnetic field and temperature in the antiferromagnetic, spin flopped, and paramagnetic phases. Changes in dimensions through the phase transitions between the magnetic states are examined. By applying the molecular field model and utilizing all available information, magnetic properties of CsMnCl3-2H2O are determined. The possible usefulness of this material in a magnetic refrigeration cycle is evaluated.

Woollam, J. A.↗

Wide Angle Liquid Crystal Optical Phased Array

Accurate modeling of a high resolution, liquid crystal (LC) based, optical phased array (OPA) is shown. The simulation shows excellent agreement with a test 2-D LC OPA. The modeling method is extendable to cases where the array element size is close to the wavelength of light. The fringing fields of such a device are first studied, and subsequently reduced. This results in a device that demonstrates plus or minus 7.4 degrees of continuous beam steering at a wavelength of 1550 nm, and a diffraction efficiency (DE) higher than 72%.

Wang, Xing-Hua↗

Radar Differential Phase Signatures of Ice Orientation for the Prediction of Lightning Initiation and Cessation

The majority of lightning-related casualties typically occur during thunderstorm initiation (e.g., first flash) or dissipation (e.g., last flash). The physics of electrification and lightning production during thunderstorm initiation is fairly well understood. As such, the literature includes a number of studies presenting various radar techniques (using reflectivity and, if available, other dual-polarimetric parameters) for the anticipation of initial electrification and first lightning flash. These radar techniques have shown considerable skill at forecasting first flash. On the other hand, electrical processes and lightning production during thunderstorm dissipation are not nearly as well understood and few, if any, successful techniques have been developed to anticipate the last flash and subsequent cessation of lightning. One promising approach involves the use of dual-polarimetric radar variables to infer the presence of oriented ice crystals in lightning producing storms. In the absence of strong vertical electric fields, ice crystals fall with their largest (semi-major) axis in the horizontal associated with gravitational and aerodynamic forces. In thunderstorms, strong vertical electric fields (100-200 kV m(sup -1)) have been shown to orient small (less than 2 mm) ice crystals such that their semi-major axis is vertical (or nearly vertical). After a lightning flash, the electric field is typically relaxed and prior radar research suggests that ice crystals rapidly resume their preferred horizontal orientation. In active thunderstorms, the vertical electric field quickly recovers and the ice crystals repeat this cycle of orientation for each nearby flash. This change in ice crystal orientation from primarily horizontal to vertical during the development of strong vertical electric fields prior to a lightning flash forms the physical basis for anticipating lightning initiation and, potentially, cessation. Research has shown that radar reflectivity (Z) and other co-polar back-scattering radar measurements like differential reflectivity (Z(sub dr)) typically measured by operational dual-polarimetric radars are not sensitive to these changes in ice crystal orientation. However, prior research has demonstrated that oriented ice crystals cause significant propagation effects that can be routinely measured by most dual-polarimetric radars from X-band (3 cm) to S-band (10 cm) wavelengths using the differential propagation phase shift (often just called differential phase, phi(sub dp)) or its range derivative, the specific differential phase (K(sub dp)). Advantages of the differential phase include independence from absolute or relative power calibration, attenuation, differential attenuation and relative insensitivity to ground clutter and partial beam occultation effects (as long as the signal remains above noise). In research mode, these sorts of techniques have been used to anticipate initial cloud electrification, lightning initiation, and cessation. In this study, we develop a simplified model of ice crystal size, shape, orientation, dielectric, and associated radar scattering and propagation effects in order to simulate various idealized scenarios of ice crystals responding to a hypothetical electric field and their dual-polarimetric radar signatures leading up to lightning initiation and particularly cessation. The sensitivity of the K(sub dp) ice orientation signature to various ice properties and radar wavelength will be explored. Since K(sub dp) is proportional to frequency in the Rayleigh- Gans scattering regime, the ice orientation signatures should be more obvious at higher (lower) frequencies (wavelengths). As a result, simulations at radar wavelengths from 10 cm down to 1 cm (Ka-band) will be conducted. Resonance effects will be considered using the T-matrix method. Since most K(sub dp) Vbased observations have been shown at S-band, we will present ice orientation signatures from C-band (UAH/NASA ARMOR) and X-bd (UAH MAX) dual-polarimetric radars located in Northern Alabama. Issues related to optimal radar scanning for the detection of oriented ice will be discussed. Preliminary suggestions on how these differential phase signatures of oriented ice could contribute to lightning initiation and cessation algorithms will be presented.

Carey, L.D.↗

Formation of ferrobasalt at east Pacific midocean spreading centers

A numerical modeling using a least squares petrologic mixing program demonstrates that ridge ferrobasalts from three east Pacific regions are generated from normal midocean ridge balsalt by crystal fractionation of plagioclase, clinopyroxene, and minor olivine at shallow mantle depths. Clinopyroxene is an important fractionating phase in this model in contrast to most previously proposed fractionation models. Calculations demonstrate that the ferrobasalts represent a much smaller percentage of residual liquid than has previously been proposed. Implications of extensive shallow crystal fractionation for the determination of depths of magma generation are discussed. The different fields on an anorthite-olivine-hypersthene ternary diagram for basalts from east Pacific fast and moderate spreading ridges can be explained by variable degrees of shallow crystal fractionation rather than by different depths of magma generation as suggested by Bass (1971) and Scheidegger (1973).

Clague, D. A.↗

Microgravity and Charge Transfer in the Neuronal Membrane: Implications for Computational Neurobiology

Evidence from natural and artificial membranes indicates that the neural membrane is a liquid crystal. A liquid-to-gel phase transition caused by the application of superposed electromagnetic fields to the outer membrane surface releases spin-correlated electron pairs which propagate through a charge transfer complex. The propagation generates Rydberg atoms in the lipid bilayer lattice. In the present model, charge density configurations in promoted orbitals interact as cellular automata and perform computations in Hilbert space. Due to the small binding energies of promoted orbitals, their automata are highly sensitive to microgravitational perturbations. It is proposed that spacetime is classical on the Rydberg scale, but formed of contiguous moving segments, each of which displays topological equivalence. This stochasticity is reflected in randomized Riemannian tensor values. Spacetime segments interact with charge automata as components of a computational process. At the termination of the algorithm, an orbital of high probability density is embedded in a more stabilized microscopic spacetime. This state permits the opening of an ion channel and the conversion of a quantum algorithm into a macroscopic frequency code.

Wallace, Ron↗

CRYSTAL-FACE: A Field Experiment and Modeling Program Focused on Tropical Anvils and Cirrus Layers

The Cirrus Regional Study of Tropical Anvils and Cirrus Layers - Florida Area Cirrus Experiment (CRYSTAL-FACE) is a measurement campaign designed to investigate tropical Cirrus cloud physical properties and formation processes. Understanding the production of upper tropospheric cirrus clouds is essential for the successful modeling of 'he Earth's climate. The deployment phase will occur in July, 2002 in southern Florida, USA. Several aircraft will be used, including the ER-2 and Proteus for cloud remote sensing, the WB-57 and Citation for in situ cloud measurements, the P-3 with a Doppler radar for characterization of convective systems, and the Twin otter for sampling of inflow airmasses. In addition, numerous ground-based and satellite remote sensing measurements will be contributing. A central focus of the mission is improvement of our ability to model cirrus clouds with numerical models. Several research groups with a variety of model types (cloud-resolving models, mesoscale models, weather-prediction models, and general circulation models) will be participating. Our hope is to fully characterize several mulonimbus/cirrus anvil systems that can be used as case studies for testing and improvement of the models. The models will be used for investigating cirrus generation and dissipation processes and the sensitivity of tropical cirrus to convective intensity and aerosol properties. Ultimately, we expect this effort to improve our ability to represent tropical cirrus in GCMs. A general description of the CRYSTAL-FACE program will be presented, with an emphasis on the cloud modeling approach.

Jenson, Eric↗