Nested Dissection Interface Reconstruction in Pececillo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jibben, Zechariah Joel; Carlson, Neil N.; Francois, Marianne M.

A nested dissection method for interface reconstruction in a volume tracking framework has been implemented in Pececillo, a mini-app for Truchas, which is the ASC code for casting and additive manufacturing. This method provides a significant improvement over the traditional onion-skin method, which does not appropriately handle T-shaped multimaterial intersections and dynamic contact lines present in additive manufacturing simulations. The resulting implementation lays the groundwork for further research in contact angle estimates and surface tension calculations.

obtain3D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eftink, Benjamin Paul; Maloy, Stuart Andrew

This computer code uses the concept of the parallax to compute the x, y and z coordinates of points found using transmission electron microscopy (TEM), or any transmission imaging technique, using two images, each taken at a different perspective of the region containing the points. Points correspond, but are not limited, to the center of cavities or precipitates, positions of irradiation black dot damage, positions along a dislocation line, or positions along where an interface meets a free surface. The code allows the user to visualize the features containing the points in three dimensions. Features can include dislocations, interfaces, cavities,more » precipitates, inclusions etc. The x, y and z coordinates of the points are output in a text file as well. The program can also combine the x, y and z coordinates of the points with crystallographic directional information from diffraction pattern(s) to calculate dislocation line directions and interface plane normals.« less

Graphical Acoustic Liner Design and Analysis Tool

NASA Technical Reports Server (NTRS)

Howerton, Brian M. (Inventor); Jones, Michael G. (Inventor)

2016-01-01

An interactive liner design and impedance modeling tool comprises software utilized to design acoustic liners for use in constrained spaces, both regularly and irregularly shaped. A graphical user interface allows the acoustic channel geometry to be drawn in a liner volume while the surface impedance calculations are updated and displayed in real-time. A one-dimensional transmission line model may be used as the basis for the impedance calculations.

Determination of the Orbital Lineup at Reactive Organic Semiconductor Interfaces Using Photoemission Spectroscopy

DTIC Science & Technology

2001-04-02

The op- tical and electronic properties of Gaq3 are very similar to Alq3 while the photoionization cross section of Ga exceeds Al by a factor of 35.7...interaction layer The investigated interface offers the benefit of the high photoionization cross section of the Ga 2p line allowing well-resolved...corresponding UP HBECs.Downloaded 07 Apr 2004 to 132.250.151.63. Redistribution subject tComparison of our experimental results with theoretical calculations

Scaling law governing the roughness of the swash edge line

NASA Astrophysics Data System (ADS)

Bormashenko, E.; Musin, A.; Grynyov, R.

2014-09-01

The paper is devoted to the analysis of the shape of the swash edge line. Formation of the swash boundary is treated as an interfacial phenomenon. The simplest quantitative characteristic of the roughness of interface is its width w, defined as the root-mean-square fluctuation around the average position. For rough interfaces, the scaling with size of the system L is observed in the form w(L)~Lζ. The concept of scaling supplies a simple framework for classifying interfaces. It is suggested that the fine structure of the swash boundary results from the combined action of the pinning force applied by random defects of the beach and elasticity of distorted swash boundary. The roughness of the swash front was studied at the Mediterranean Sea coast for uprush and backwash flows. Value of exponent ζ for receding swash front line was 0.64 +/- 0.02, when in the case of advancing swash the value 0.73 +/- 0.03 was calculated. The scaling exponent established for the receding phase of the swash is very close to the values of the exponent established for the roughness of the triple line for water droplets deposited on rough surfaces, crack propagation front in Plexiglas, and for the motion of a magnetic domain walls.

The role of charge transfer in the energy level alignment at the pentacene/C60 interface.

PubMed

Beltrán, J; Flores, F; Ortega, J

2014-03-07

Understanding the mechanism of energy level alignment at organic-organic interfaces is a crucial line of research to optimize applications in organic electronics. We address this problem for the C60-pentacene interface by performing local-orbital Density Functional Theory (DFT) calculations, including the effect of the charging energies on the energy gap of both organic materials. The results are analyzed within the induced density of interface states (IDIS) model. We find that the induced interface potential is in the range of 0.06-0.10 eV, in good agreement with the experimental evidence, and that such potential is mainly induced by the small, but non-negligible, charge transfer between the two compounds and the multipolar contribution associated with pentacene. We also suggest that an appropriate external intercompound potential could create an insulator-metal transition at the interface.

Quantitative investigation of the edge enhancement in in-line phase contrast projections and tomosynthesis provided by distributing microbubbles on the interface between two tissues: a phantom study

NASA Astrophysics Data System (ADS)

Wu, Di; Donovan Wong, Molly; Li, Yuhua; Fajardo, Laurie; Zheng, Bin; Wu, Xizeng; Liu, Hong

2017-12-01

The objective of this study was to quantitatively investigate the ability to distribute microbubbles along the interface between two tissues, in an effort to improve the edge and/or boundary features in phase contrast imaging. The experiments were conducted by employing a custom designed tissue simulating phantom, which also simulated a clinical condition where the ligand-targeted microbubbles are self-aggregated on the endothelium of blood vessels surrounding malignant cells. Four different concentrations of microbubble suspensions were injected into the phantom: 0%, 0.1%, 0.2%, and 0.4%. A time delay of 5 min was implemented before image acquisition to allow the microbubbles to become distributed at the interface between the acrylic and the cavity simulating a blood vessel segment. For comparison purposes, images were acquired using three system configurations for both projection and tomosynthesis imaging with a fixed radiation dose delivery: conventional low-energy contact mode, low-energy in-line phase contrast and high-energy in-line phase contrast. The resultant images illustrate the edge feature enhancements in the in-line phase contrast imaging mode when the microbubble concentration is extremely low. The quantitative edge-enhancement-to-noise ratio calculations not only agree with the direct image observations, but also indicate that the edge feature enhancement can be improved by increasing the microbubble concentration. In addition, high-energy in-line phase contrast imaging provided better performance in detecting low-concentration microbubble distributions.

Interfacial structures and energetics of the strengthening precipitate phase in creep-resistant Mg-Nd-based alloys.

PubMed

Choudhuri, D; Banerjee, R; Srinivasan, S G

2017-01-17

The extraordinary creep-resistance of Mg-Nd-based alloys can be correlated to the formation of nanoscale-platelets of β 1 -Mg 3 Nd precipitates, that grow along 〈110〉 Mg in bulk hcp-Mg and on dislocation lines. The growth kinetics of β 1 is sluggish even at high temperatures, and presumably occurs via vacancy migration. However, the rationale for the high-temperature stability of precipitate-matrix interfaces and observed growth direction is unknown, and may likely be related to the interfacial structure and excess energy. Therefore, we study two interfaces- {112} β1 /{100} Mg and {111} β1 /{110} Mg - that are commensurate with β 1 /hcp-Mg orientation relationship via first principles calculations. We find that β 1 acquires plate-like morphology to reduce small lattice strain via the formation of energetically favorable {112} β1 /{100} Mg interfaces, and predict that β 1 grows along 〈110〉 Mg on dislocation lines due to the migration of metastable {111} β1 /{110} Mg . Furthermore, electronic charge distribution of the two interfaces studied here indicated that interfacial-energy of coherent precipitates is sensitive to the population of distorted lattice sites, and their spatial extent in the vicinity of interfaces. Our results have implications for alloy design as they suggest that formation of β 1 -like precipitates in the hcp-Mg matrix will require well-bonded coherent interface along precipitate broad-faces, while simultaneously destabilizing other interfaces.

Theory of Interface States at Silicon / Transition - - Silicide Interfaces.

NASA Astrophysics Data System (ADS)

Lim, Hunhwa

The Si/NiSi(,2)(111) interface is of both fundamental and techno- logical interest: From the fundamental point of view, it is the best characterized of all semiconductor/metal interfaces, with two well-determined geometries (A and B) involving nearly perfect bonding. (This is because Si and NiSi(,2) have nearly the same lattice spacing.) Consequently, a theoretical treatment of this system makes sense--as it would not for messier systems--and one can have some confidence that the theoretical predictions are relevant to experimental observa- tions. From the technological point of view, Si/NiSi(,2) is representative of the class of semiconductor/metal interfaces that are currently of greatest interest in regard to electronic devices--Si/transition -metal-silicide interfaces. The calculations of this dissertation are for the intrinsic interface states of Si/NiSi(,2)-A geometry. These calculations also provide a foundation for later studies of defects at this interface, and for studies of other related systems, such as CoSi(,2). The calculations employ empirical tight-binding Hamiltonians for both Si and NiSi(,2) (with the parameters fitted to prior calculations of the bulk band structures, which appear to be in agreement with the available experimental data on bulk Si and NiSi(,2)). They also employ Green's function techniques--in particular, the subspace Hamiltonian technique. Our principal results are the following: (1) Interface state disper- sion curves are predicted along the symmetry lines (')(GAMMA)(')M, (')M(')K and (')K(')(GAMMA) of the surface Brillouin zone. (2) A prominent band of interface states is found which disperses downward from an energy within the Si band gap to an energy below the Si valence band edge E(,(upsilon)) as the planar wavevector (')k increases from (')(GAMMA) ((')k = 0) to (')M or (')K (symmetry points at boundary of the surface Brillouin zone). This band of inter- face states should be observable. It produces a peak in the surface density of states well below the valence band edge ((TURN)1 - 2eV below). Experimental studies to confirm these predictions would be of con- siderable interest. (3) These results may help to explain the intrinsic interface states already observed for another Si/transition -metal-silicide interface--Si/Pd(,2)Si. (4) Although observable in photo- emission experiments, these intrinsic interface states probably do not explain the observed Schottky barrier for Si/NiSi(,2), since they are primarily associated with the metal (NiSi(,2)) rather than the semi- conductor (Si). This appears to indicate that defect states are the best candidate to explain the Schottky barrier. For this conclusion to be definitive, further studies of the proper- ties of the intrinsic states are required. Perhaps more importantly, the defect states themselves need to be calculated. Such calculations are planned for the future. The present theory can also be applied to other Si/transition-metal-silicide interfaces, such as CoSi(,2).

Line tension of a two dimensional gas-liquid interface.

PubMed

Santra, Mantu; Bagchi, Biman

2009-08-28

In two dimensional (2D) gas-liquid systems, the reported simulation values of line tension are known to disagree with the existing theoretical estimates. We find that while the simulation erred in truncating the range of the interaction potential, and as a result grossly underestimated the actual value, the earlier theoretical calculation was also limited by several approximations. When both the simulation and the theory are improved, we find that the estimate of line tension is in better agreement with each other. The small value of surface tension suggests increased influence of noncircular clusters in 2D gas-liquid nucleation, as indeed observed in a recent simulation.

Modeling Auditory-Haptic Interface Cues from an Analog Multi-line Telephone

NASA Technical Reports Server (NTRS)

Begault, Durand R.; Anderson, Mark R.; Bittner, Rachael M.

2012-01-01

The Western Electric Company produced a multi-line telephone during the 1940s-1970s using a six-button interface design that provided robust tactile, haptic and auditory cues regarding the "state" of the communication system. This multi-line telephone was used as a model for a trade study comparison of two interfaces: a touchscreen interface (iPad)) versus a pressure-sensitive strain gauge button interface (Phidget USB interface controllers). The experiment and its results are detailed in the authors' AES 133rd convention paper " Multimodal Information Management: Evaluation of Auditory and Haptic Cues for NextGen Communication Dispays". This Engineering Brief describes how the interface logic, visual indications, and auditory cues of the original telephone were synthesized using MAX/MSP, including the logic for line selection, line hold, and priority line activation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Avrett, E.; Tian, H.; Landi, E.

Semiempirical atmospheric modeling attempts to match an observed spectrum by finding the temperature distribution and other physical parameters along the line of sight through the emitting region such that the calculated spectrum agrees with the observed one. In this paper we take the observed spectrum of a sunspot and the quiet Sun in the EUV wavelength range 668–1475 Å from the 2001 SUMER atlas of Curdt et al. to determine models of the two atmospheric regions, extending from the photosphere through the overlying chromosphere into the transition region. We solve the coupled statistical equilibrium and optically thick radiative transfer equationsmore » for a set of 32 atoms and ions. The atoms that are part of molecules are treated separately, and are excluded from the atomic abundances and atomic opacities. We compare the Mg ii k line profile observations from the Interface Region Imaging Spectrograph with the profiles calculated from the two models. The calculated profiles for the sunspot are substantially lower than the observed ones, based on the SUMER models. The only way we have found to raise the calculated Mg ii lines to agree with the observations is to introduce illumination of the sunspot from the surrounding active region.« less

Natural convection in melt crystal growth - The influence of flow pattern on solute segregation

NASA Technical Reports Server (NTRS)

Brown, R. A.; Yamaguchi, Y.; Chang, C. J.

1982-01-01

The results of two lines of research aimed at calculating the structure of the flows driven by buoyancy in small-scale crystal growth systems and at understanding the coupling between these flows, the shape of the solidification interface, and dopant segregation in the crystal are reviewed. First, finite-element methods are combined with computer-aided methods for detecting multiple steady solutions to analyze the structure of the buoyancy-driven axisymmetric flows in a vertical cylinder heated from below. This system exhibits onset of convection, multiple steady flows, and loss of the primary stable flow beyond a critical value of the Rayleigh number. Second, results are presented for calculations of convection, melt/solid interface shape, and dopant segregation within a vertical ampoule with thermal boundary conditions that represent a prototype of the vertical Bridgman growth system.

Numerical solution of the Hele-Shaw equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whitaker, N.

1987-04-01

An algorithm is presented for approximating the motion of the interface between two immiscible fluids in a Hele-Shaw cell. The interface is represented by a set of volume fractions. We use the Simple Line Interface Calculation method along with the method of fractional steps to transport the interface. The equation of continuity leads to a Poisson equation for the pressure. The Poisson equation is discretized. Near the interface where the velocity field is discontinuous, the discretization is based on a weak formulation of the continuity equation. Interpolation is used on each side of the interface to increase the accuracy ofmore » the algorithm. The weak formulation as well as the interpolation are based on the computed volume fractions. This treatment of the interface is new. The discretized equations are solved by a modified conjugate gradient method. Surface tension is included and the curvature is computed through the use of osculating circles. For perturbations of small amplitude, a surprisingly good agreement is found between the numerical results and linearized perturbation theory. Numerical results are presented for the finite amplitude growth of unstable fingers. 62 refs., 13 figs.« less

LiGRO: a graphical user interface for protein-ligand molecular dynamics.

PubMed

Kagami, Luciano Porto; das Neves, Gustavo Machado; da Silva, Alan Wilter Sousa; Caceres, Rafael Andrade; Kawano, Daniel Fábio; Eifler-Lima, Vera Lucia

2017-10-04

To speed up the drug-discovery process, molecular dynamics (MD) calculations performed in GROMACS can be coupled to docking simulations for the post-screening analyses of large compound libraries. This requires generating the topology of the ligands in different software, some basic knowledge of Linux command lines, and a certain familiarity in handling the output files. LiGRO-the python-based graphical interface introduced here-was designed to overcome these protein-ligand parameterization challenges by allowing the graphical (non command line-based) control of GROMACS (MD and analysis), ACPYPE (ligand topology builder) and PLIP (protein-binder interactions monitor)-programs that can be used together to fully perform and analyze the outputs of complex MD simulations (including energy minimization and NVT/NPT equilibration). By allowing the calculation of linear interaction energies in a simple and quick fashion, LiGRO can be used in the drug-discovery pipeline to select compounds with a better protein-binding interaction profile. The design of LiGRO allows researchers to freely download and modify the software, with the source code being available under the terms of a GPLv3 license from http://www.ufrgs.br/lasomfarmacia/ligro/ .

Interfacial structures and energetics of the strengthening precipitate phase in creep-resistant Mg-Nd-based alloys

PubMed Central

Choudhuri, D.; Banerjee, R.; Srinivasan, S. G.

2017-01-01

The extraordinary creep-resistance of Mg-Nd-based alloys can be correlated to the formation of nanoscale-platelets of β1-Mg3Nd precipitates, that grow along 〈110〉Mg in bulk hcp-Mg and on dislocation lines. The growth kinetics of β1 is sluggish even at high temperatures, and presumably occurs via vacancy migration. However, the rationale for the high-temperature stability of precipitate-matrix interfaces and observed growth direction is unknown, and may likely be related to the interfacial structure and excess energy. Therefore, we study two interfaces– {112}β1/{100}Mg and {111}β1/{110}Mg– that are commensurate with β1/hcp-Mg orientation relationship via first principles calculations. We find that β1 acquires plate-like morphology to reduce small lattice strain via the formation of energetically favorable {112}β1/{100}Mg interfaces, and predict that β1 grows along 〈110〉Mg on dislocation lines due to the migration of metastable {111}β1/{110}Mg. Furthermore, electronic charge distribution of the two interfaces studied here indicated that interfacial-energy of coherent precipitates is sensitive to the population of distorted lattice sites, and their spatial extent in the vicinity of interfaces. Our results have implications for alloy design as they suggest that formation of β1-like precipitates in the hcp-Mg matrix will require well-bonded coherent interface along precipitate broad-faces, while simultaneously destabilizing other interfaces. PMID:28094302

Visualization of the equilibrium position of colloidal particles at fluid-water interfaces by deposition of nanoparticles

NASA Astrophysics Data System (ADS)

Sabapathy, Manigandan; Kollabattula, Viswas; Basavaraj, Madivala G.; Mani, Ethayaraja

2015-08-01

We present a general yet simple method to measure the contact angle of colloidal particles at fluid-water interfaces. In this method, the particles are spread at the required fluid-water interface as a monolayer. In the water phase a chemical reaction involving reduction of a metal salt such as aurochloric acid is initiated. The metal grows as a thin film or islands of nanoparticles on the particle surface exposed to the water side of the interface. Analyzing the images of particles by high resolution scanning microscopy (HRSEM), we trace the three phase contact line up to which deposition of the metal film occurs. From geometrical relations, the three phase contact angle is then calculated. We report the measurements of the contact angle of silica and polystyrene (PS) particles at different interfaces such as air-water, decane-water and octanol-water. We have also applied this method to measure the contact angle of surfactant treated polystyrene particles at the air-water interface, and we find a non-monotonic change of the contact angle with the concentration of the surfactant. Our results are compared with the well-known gel trapping technique and we find good comparison with previous measurements.We present a general yet simple method to measure the contact angle of colloidal particles at fluid-water interfaces. In this method, the particles are spread at the required fluid-water interface as a monolayer. In the water phase a chemical reaction involving reduction of a metal salt such as aurochloric acid is initiated. The metal grows as a thin film or islands of nanoparticles on the particle surface exposed to the water side of the interface. Analyzing the images of particles by high resolution scanning microscopy (HRSEM), we trace the three phase contact line up to which deposition of the metal film occurs. From geometrical relations, the three phase contact angle is then calculated. We report the measurements of the contact angle of silica and polystyrene (PS) particles at different interfaces such as air-water, decane-water and octanol-water. We have also applied this method to measure the contact angle of surfactant treated polystyrene particles at the air-water interface, and we find a non-monotonic change of the contact angle with the concentration of the surfactant. Our results are compared with the well-known gel trapping technique and we find good comparison with previous measurements. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr03369a

NLEdit: A generic graphical user interface for Fortran programs

NASA Technical Reports Server (NTRS)

Curlett, Brian P.

1994-01-01

NLEdit is a generic graphical user interface for the preprocessing of Fortran namelist input files. The interface consists of a menu system, a message window, a help system, and data entry forms. A form is generated for each namelist. The form has an input field for each namelist variable along with a one-line description of that variable. Detailed help information, default values, and minimum and maximum allowable values can all be displayed via menu picks. Inputs are processed through a scientific calculator program that allows complex equations to be used instead of simple numeric inputs. A custom user interface is generated simply by entering information about the namelist input variables into an ASCII file. There is no need to learn a new graphics system or programming language. NLEdit can be used as a stand-alone program or as part of a larger graphical user interface. Although NLEdit is intended for files using namelist format, it can be easily modified to handle other file formats.

A Development of Lightweight Grid Interface

NASA Astrophysics Data System (ADS)

Iwai, G.; Kawai, Y.; Sasaki, T.; Watase, Y.

2011-12-01

In order to help a rapid development of Grid/Cloud aware applications, we have developed API to abstract the distributed computing infrastructures based on SAGA (A Simple API for Grid Applications). SAGA, which is standardized in the OGF (Open Grid Forum), defines API specifications to access distributed computing infrastructures, such as Grid, Cloud and local computing resources. The Universal Grid API (UGAPI), which is a set of command line interfaces (CLI) and APIs, aims to offer simpler API to combine several SAGA interfaces with richer functionalities. These CLIs of the UGAPI offer typical functionalities required by end users for job management and file access to the different distributed computing infrastructures as well as local computing resources. We have also built a web interface for the particle therapy simulation and demonstrated the large scale calculation using the different infrastructures at the same time. In this paper, we would like to present how the web interface based on UGAPI and SAGA achieve more efficient utilization of computing resources over the different infrastructures with technical details and practical experiences.

Interactive Spectral Analysis and Computation (ISAAC)

NASA Technical Reports Server (NTRS)

Lytle, D. M.

1992-01-01

Isaac is a task in the NSO external package for IRAF. A descendant of a FORTRAN program written to analyze data from a Fourier transform spectrometer, the current implementation has been generalized sufficiently to make it useful for general spectral analysis and other one dimensional data analysis tasks. The user interface for Isaac is implemented as an interpreted mini-language containing a powerful, programmable vector calculator. Built-in commands provide much of the functionality needed to produce accurate line lists from input spectra. These built-in functions include automated spectral line finding, least squares fitting of Voigt profiles to spectral lines including equality constraints, various filters including an optimal filter construction tool, continuum fitting, and various I/O functions.

The PyRosetta Toolkit: a graphical user interface for the Rosetta software suite.

PubMed

Adolf-Bryfogle, Jared; Dunbrack, Roland L

2013-01-01

The Rosetta Molecular Modeling suite is a command-line-only collection of applications that enable high-resolution modeling and design of proteins and other molecules. Although extremely useful, Rosetta can be difficult to learn for scientists with little computational or programming experience. To that end, we have created a Graphical User Interface (GUI) for Rosetta, called the PyRosetta Toolkit, for creating and running protocols in Rosetta for common molecular modeling and protein design tasks and for analyzing the results of Rosetta calculations. The program is highly extensible so that developers can add new protocols and analysis tools to the PyRosetta Toolkit GUI.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Y.J.; Sohn, G.H.; Kim, Y.J.

Typical LBB (Leak-Before-Break) analysis is performed for the highest stress location for each different type of material in the high energy pipe line. In most cases, the highest stress occurs at the nozzle and pipe interface location at the terminal end. The standard finite element analysis approach to calculate J-Integral values at the crack tip utilizes symmetry conditions when modeling near the nozzle as well as away from the nozzle region to minimize the model size and simplify the calculation of J-integral values at the crack tip. A factor of two is typically applied to the J-integral value to accountmore » for symmetric conditions. This simplified analysis can lead to conservative results especially for small diameter pipes where the asymmetry of the nozzle-pipe interface is ignored. The stiffness of the residual piping system and non-symmetries of geometry along with different material for the nozzle, safe end and pipe are usually omitted in current LBB methodology. In this paper, the effects of non-symmetries due to geometry and material at the pipe-nozzle interface are presented. Various LBB analyses are performed for a small diameter piping system to evaluate the effect a nozzle has on the J-integral calculation, crack opening area and crack stability. In addition, material differences between the nozzle and pipe are evaluated. Comparison is made between a pipe model and a nozzle-pipe interface model, and a LBB PED (Piping Evaluation Diagram) curve is developed to summarize the results for use by piping designers.« less

The FTS atomic spectrum tool (FAST) for rapid analysis of line spectra

NASA Astrophysics Data System (ADS)

Ruffoni, M. P.

2013-07-01

The FTS Atomic Spectrum Tool (FAST) is an interactive graphical program designed to simplify the analysis of atomic emission line spectra obtained from Fourier transform spectrometers. Calculated, predicted and/or known experimental line parameters are loaded alongside experimentally observed spectral line profiles for easy comparison between new experimental data and existing results. Many such line profiles, which could span numerous spectra, may be viewed simultaneously to help the user detect problems from line blending or self-absorption. Once the user has determined that their experimental line profile fits are good, a key feature of FAST is the ability to calculate atomic branching fractions, transition probabilities, and oscillator strengths-and their uncertainties-which is not provided by existing analysis packages. Program SummaryProgram title: FAST: The FTS Atomic Spectrum Tool Catalogue identifier: AEOW_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEOW_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 293058 No. of bytes in distributed program, including test data, etc.: 13809509 Distribution format: tar.gz Programming language: C++. Computer: Intel x86-based systems. Operating system: Linux/Unix/Windows. RAM: 8 MB minimum. About 50-200 MB for a typical analysis. Classification: 2.2, 2.3, 21.2. Nature of problem: Visualisation of atomic line spectra including the comparison of theoretical line parameters with experimental atomic line profiles. Accurate intensity calibration of experimental spectra, and the determination of observed relative line intensities that are needed for calculating atomic branching fractions and oscillator strengths. Solution method: FAST is centred around a graphical interface, where a user may view sets of experimental line profiles and compare them to calculated data (such as from the Kurucz database [1]), predicted line parameters, and/or previously known experimental results. With additional information on the spectral response of the spectrometer, obtained from a calibrated standard light source, FT spectra may be intensity calibrated. In turn, this permits the user to calculate atomic branching fractions and oscillator strengths, and their respective uncertainties. Running time: Open ended. Defined by the user. References: [1] R.L. Kurucz (2007). URL http://kurucz.harvard.edu/atoms/.

A first-principles analysis of ballistic conductance, grain boundary scattering and vertical resistance in aluminum interconnects

NASA Astrophysics Data System (ADS)

Zhou, Tianji; Lanzillo, Nicholas A.; Bhosale, Prasad; Gall, Daniel; Quon, Roger

2018-05-01

We present an ab initio evaluation of electron scattering mechanisms in Al interconnects from a back-end-of-line (BEOL) perspective. We consider the ballistic conductance as a function of nanowire size, as well as the impact of surface oxidation on electron transport. We also consider several representative twin grain boundaries and calculate the specific resistivity and reflection coefficients for each case. Lastly, we calculate the vertical resistance across the Al/Ta(N)/Al and Cu/Ta(N)/Cu interfaces, which are representative of typical vertical interconnect structures with diffusion barriers. Despite a high ballistic conductance, the calculated specific resistivities at grain boundaries are 70-100% higher in Al than in Cu, and the vertical resistance across Ta(N) diffusion barriers are 60-100% larger for Al than for Cu. These results suggest that in addition to the well-known electromigration limitations in Al interconnects, electron scattering represents a major problem in achieving low interconnect line resistance at fine dimensions.

NEQAIR96,Nonequilibrium and Equilibrium Radiative Transport and Spectra Program: User's Manual

NASA Technical Reports Server (NTRS)

Whiting, Ellis E.; Park, Chul; Liu, Yen; Arnold, James O.; Paterson, John A.

1996-01-01

This document is the User's Manual for a new version of the NEQAIR computer program, NEQAIR96. The program is a line-by-line and a line-of-sight code. It calculates the emission and absorption spectra for atomic and diatomic molecules and the transport of radiation through a nonuniform gas mixture to a surface. The program has been rewritten to make it easy to use, run faster, and include many run-time options that tailor a calculation to the user's requirements. The accuracy and capability have also been improved by including the rotational Hamiltonian matrix formalism for calculating rotational energy levels and Hoenl-London factors for dipole and spin-allowed singlet, doublet, triplet, and quartet transitions. Three sample cases are also included to help the user become familiar with the steps taken to produce a spectrum. A new user interface is included that uses check location, to select run-time options and to enter selected run data, making NEQAIR96 easier to use than the older versions of the code. The ease of its use and the speed of its algorithms make NEQAIR96 a valuable educational code as well as a practical spectroscopic prediction and diagnostic code.

Surface free energy and some other properties of a crystal-vapor interface: Molecular dynamics simulation of a Lennard-Jones system

NASA Astrophysics Data System (ADS)

Baidakov, V. G.; Tipeev, A. O.; Protsenko, K. R.

2017-07-01

The surface tension γ and surface energy u bar have been calculated in molecular dynamics simulation of an FCC crystal-vapor equilibrium in systems containing from 54000 to 108000 Lennard-Jones (LJ) particles with a cutoff radius of the potential rc = 6.78 d . The surface entropy s bar and the surface free energy σ along the sublimation line have been determined by the method of thermodynamic integration from the zero of temperature, where the classical entropy has been obtained from the dynamical theory of crystal lattice by data on γ (T) and u bar (T) . Calculations were made on the planes (1 0 0), (1 1 0) and (1 1 1) of an LJ crystal. The anisotropy of surface properties is considerable at low temperatures and smooths over at the approach of the triple point. At a temperature 1/3 lower than the melting temperature of the bulk phase changes are observed in the character of temperature dependences of the properties of a crystal-vapor interface, which are connected with surface premelting. The temperature of the beginning of surface premelting correlates with that at which the metastable extension of the melting line meets the spinodal of a stretched liquid.

Frequencies of gravity-capillary waves on highly curved interfaces with edge constraints

NASA Astrophysics Data System (ADS)

Shankar, P. N.

2007-06-01

A recently developed technique to calculate the natural frequencies of gravity-capillary waves in a confined liquid mass with a possibly highly curved free surface is extended to the case where the contact line is pinned. The general technique is worked out in detail for the cases of rectangular and cylindrical containers of circular section, the cases for which experimental data are available. The results of the present method are in excellent agreement with all earlier experimental and theoretical data for the flat static interface case [Benjamin and Scott, 1979. Gravity-capillary waves with edge constraints. J. Fluid Mech. 92, 241-267; Graham-Eagle, 1983. A new method for calculating eigenvalues with applications to gravity-capillary waves with edge constraints. Math. Proc. Camb. Phil. Soc. 94, 553-564; Henderson and Miles, 1994. Surface-wave damping in a circular cylinder with a fixed contact line. J. Fluid Mech. 275, 285-299]. However, the present method is applicable even when the contact angle is not π/2 and the static interface is curved. As a consequence we are able to work out the effects of a curved meniscus on the results of Cocciaro et al. [1993. Experimental investigation of capillary effects on surface gravity waves: non-wetting boundary conditions. J. Fluid Mech. 246, 43-66] where the measured contact angle was 62∘. We find that the meniscus does indeed account, as suggested by Cocciaro et al., for the earlier discrepancy between theory and experiment of about 20 mHz and there is now excellent agreement between the two.

When Will It Be ...?: U.S. Naval Observatory Sidereal Time and Julian Date Calculators

NASA Astrophysics Data System (ADS)

Chizek Frouard, Malynda R.; Lesniak, Michael V.; Bartlett, Jennifer L.

2017-01-01

Sidereal time and Julian date are two values often used in observational astronomy that can be tedious to calculate. Fortunately, the U.S. Naval Observatory (USNO) has redesigned its on-line Sidereal Time and Julian Date (JD) calculators to provide data through an Application Programming Interface (API). This flexible interface returns dates and times in JavaScript Object Notation (JSON) that can be incorporated into third-party websites or applications.Via the API, Sidereal Time can be obtained for any location on Earth for any date occurring in the current, previous, or subsequent year. Up to 9999 iterations of sidereal time data with intervals from 1 second to 1095 days can be generated, as long as the data doesn’t extend past the date limits. The API provides the Gregorian calendar date and time (in UT1), Greenwich Mean Sidereal Time, Greenwich Apparent Sidereal Time, Local Mean Sidereal Time, Local Apparent Sidereal Time, and the Equation of the Equinoxes.Julian Date can be converted to calendar date, either Julian or Gregorian as appropriate, for any date between JD 0 (January 1, 4713 BCE proleptic Julian) and JD 5373484 (December 31, 9999 CE Gregorian); the reverse calendar date to Julian Date conversion is also available. The calendar date and Julian Date are returned for all API requests; the day of the week is also returned for Julian Date to calendar date conversions.On-line documentation for using all USNO API-enabled calculators, including sample calls, is available (http://aa.usno.navy.mil/data/docs/api.php).For those who prefer using traditional data input forms, Sidereal Time can still be accessed at http://aa.usno.navy.mil/data/docs/siderealtime.php, and the Julian Date Converter at http://aa.usno.navy.mil/data/docs/JulianDate.php.

Section-constrained local geological interface dynamic updating method based on the HRBF surface

NASA Astrophysics Data System (ADS)

Guo, Jiateng; Wu, Lixin; Zhou, Wenhui; Li, Chaoling; Li, Fengdan

2018-02-01

Boundaries, attitudes and sections are the most common data acquired from regional field geological surveys, and they are used for three-dimensional (3D) geological modelling. However, constructing topologically consistent 3D geological models from rapid and automatic regional modelling with convenient local modifications remains unresolved. In previous works, the Hermite radial basis function (HRBF) surface was introduced for the simulation of geological interfaces from geological boundaries and attitudes, which allows 3D geological models to be automatically extracted from the modelling area by the interfaces. However, the reasonability and accuracy of non-supervised subsurface modelling is limited without further modifications generated through explanations and analyses performed by geology experts. In this paper, we provide flexible and convenient manual interactive manipulation tools for geologists to sketch constraint lines, and these tools may help geologists transform and apply their expert knowledge to the models. In the modified modelling workflow, the geological sections were treated as auxiliary constraints to construct more reasonable 3D geological models. The geometric characteristics of section lines were abstracted to coordinates and normal vectors, and along with the transformed coordinates and vectors from boundaries and attitudes, these characteristics were adopted to co-calculate the implicit geological surface function parameters of the HRBF equations and form constrained geological interfaces from topographic (boundaries and attitudes) and subsurface data (sketched sections). Based on this new modelling method, a prototype system was developed, in which the section lines could be imported from databases or interactively sketched, and the models could be immediately updated after the new constraints were added. Experimental comparisons showed that all boundary, attitude and section data are well represented in the constrained models, which are consistent with expert explanations and help improve the quality of the models.

Accurate image-charge method by the use of the residue theorem for core-shell dielectric sphere

NASA Astrophysics Data System (ADS)

Fu, Jing; Xu, Zhenli

2018-02-01

An accurate image-charge method (ICM) is developed for ionic interactions outside a core-shell structured dielectric sphere. Core-shell particles have wide applications for which the theoretical investigation requires efficient methods for the Green's function used to calculate pairwise interactions of ions. The ICM is based on an inverse Mellin transform from the coefficients of spherical harmonic series of the Green's function such that the polarization charge due to dielectric boundaries is represented by a series of image point charges and an image line charge. The residue theorem is used to accurately calculate the density of the line charge. Numerical results show that the ICM is promising in fast evaluation of the Green's function, and thus it is useful for theoretical investigations of core-shell particles. This routine can also be applicable for solving other problems with spherical dielectric interfaces such as multilayered media and Debye-Hückel equations.

An improved multimodal method for sound propagation in nonuniform lined ducts.

PubMed

Bi, WenPing; Pagneux, Vincent; Lafarge, Denis; Aurégan, Yves

2007-07-01

An efficient method is proposed for modeling time harmonic acoustic propagation in a nonuniform lined duct without flow. The lining impedance is axially segmented uniform, but varies circumferentially. The sound pressure is expanded in term of rigid duct modes and an additional function that carries the information about the impedance boundary. The rigid duct modes and the additional function are known a priori so that calculations of the true liner modes, which are difficult, are avoided. By matching the pressure and axial velocity at the interface between different uniform segments, scattering matrices are obtained for each individual segment; these are then combined to construct a global scattering matrix for multiple segments. The present method is an improvement of the multimodal propagation method, developed in a previous paper [Bi et al., J. Sound Vib. 289, 1091-1111 (2006)]. The radial rate of convergence is improved from O(n(-2)), where n is the radial mode indices, to O(n(-4)). It is numerically shown that using the present method, acoustic propagation in the nonuniform lined intake of an aeroengine can be calculated by a personal computer for dimensionless frequency K up to 80, approaching the third blade passing frequency of turbofan noise.

An Unconditionally Stable Fully Conservative Semi-Lagrangian Method (PREPRINT)

DTIC Science & Technology

2010-08-07

Alessandrini. An Hamiltonian interface SPH formulation for multi-fluid and free surface flows . J. of Comput. Phys., 228(22):8380–8393, 2009. [11] J.T...and J. Welch. Numerical Calculation of Time-Dependent Viscous Incompressible Flow of Fluid with Free Surface . Phys. Fluids, 8:2182–2189, 1965. [14... flow is divergence free , one would generally expect these lines to be commensurate, however, due to numerical errors in interpolation there is some

Analysis and calculation of macrosegregation in a casting ingot, exhibits C and E

NASA Technical Reports Server (NTRS)

Poirier, D. R.; Maples, A. L.

1984-01-01

A computer model which describes the solidification of a binary metal alloy in an insulated rectangular mold with a temperature gradient is presented. A numerical technique, applicable to a broad class of moving boundary problems, was implemented therein. The solidification model described is used to calculate the macrosegregation within the solidified casting by coupling the equations for liquid flow in the solid/liquid or mushy zone with the energy equation for heat flow throughout the ingot and thermal convection in the bulk liquid portion. The rate of development of the solid can be automatically calculated by the model. Numerical analysis of such solidification parameters as enthalpy and boundary layer flow is displayed. On-line user interface and software documentation are presented.

Investigation the evaporation-condensation problem by means of the joint numerical solution of the Boltzmann kinetic equation and interface modelling

NASA Astrophysics Data System (ADS)

Shiskova, I. N.; Kryukov, A. P.; Levashov, V. Yu

2017-11-01

The paper is devoted to research of the heat and mass transfer processes in liquid and vapor phase on the basis of the uniform approach assuming the through description of liquid, interface and vapor. Multiparticles interactions in liquid will be taken into account. The problem is studied when temperature in the depth of liquid differs from temperature in the vapor region. In this case there are both mass flux and heat flux. The study of influence of the correlations resulting from interactions of molecules set in thin near-surface liquid layers and an interface on intensity of evaporation is made. As a result of calculations the equilibrium line of the liquid-vapor saturation is obtained, which corresponds good enough with experimental data. Distributions of density, temperature, pressure, heat and mass fluxes, both in a liquid and in vapor are also presented.

Working with HITRAN Database Using Hapi: HITRAN Application Programming Interface

NASA Astrophysics Data System (ADS)

Kochanov, Roman V.; Hill, Christian; Wcislo, Piotr; Gordon, Iouli E.; Rothman, Laurence S.; Wilzewski, Jonas

2015-06-01

A HITRAN Application Programing Interface (HAPI) has been developed to allow users on their local machines much more flexibility and power. HAPI is a programming interface for the main data-searching capabilities of the new "HITRANonline" web service (http://www.hitran.org). It provides the possibility to query spectroscopic data from the HITRAN database in a flexible manner using either functions or query language. Some of the prominent current features of HAPI are: a) Downloading line-by-line data from the HITRANonline site to a local machine b) Filtering and processing the data in SQL-like fashion c) Conventional Python structures (lists, tuples, and dictionaries) for representing spectroscopic data d) Possibility to use a large set of third-party Python libraries to work with the data e) Python implementation of the HT lineshape which can be reduced to a number of conventional line profiles f) Python implementation of total internal partition sums (TIPS-2011) for spectra simulations g) High-resolution spectra calculation accounting for pressure, temperature and optical path length h) Providing instrumental functions to simulate experimental spectra i) Possibility to extend HAPI's functionality by custom line profiles, partitions sums and instrumental functions Currently the API is a module written in Python and uses Numpy library providing fast array operations. The API is designed to deal with data in multiple formats such as ASCII, CSV, HDF5 and XSAMS. This work has been supported by NASA Aura Science Team Grant NNX14AI55G and NASA Planetary Atmospheres Grant NNX13AI59G. L.S. Rothman et al. JQSRT, Volume 130, 2013, Pages 4-50 N.H. Ngo et al. JQSRT, Volume 129, November 2013, Pages 89-100 A. L. Laraia at al. Icarus, Volume 215, Issue 1, September 2011, Pages 391-400

Study of silicon crystal surface formation based on molecular dynamics simulation results

NASA Astrophysics Data System (ADS)

Barinovs, G.; Sabanskis, A.; Muiznieks, A.

2014-04-01

The equilibrium shape of <110>-oriented single crystal silicon nanowire, 8 nm in cross-section, was found from molecular dynamics simulations using LAMMPS molecular dynamics package. The calculated shape agrees well to the shape predicted from experimental observations of nanocavities in silicon crystals. By parametrization of the shape and scaling to a known value of {111} surface energy, Wulff form for solid-vapor interface was obtained. The Wulff form for solid-liquid interface was constructed using the same model of the shape as for the solid-vapor interface. The parameters describing solid-liquid interface shape were found using values of surface energies in low-index directions known from published molecular dynamics simulations. Using an experimental value of the liquid-vapor interface energy for silicon and graphical solution of Herring's equation, we constructed angular diagram showing relative equilibrium orientation of solid-liquid, liquid-vapor and solid-vapor interfaces at the triple phase line. The diagram gives quantitative predictions about growth angles for different growth directions and formation of facets on the solid-liquid and solid-vapor interfaces. The diagram can be used to describe growth ridges appearing on the crystal surface grown from a melt. Qualitative comparison to the ridges of a Float zone silicon crystal cone is given.

fgui: A Method for Automatically Creating Graphical User Interfaces for Command-Line R Packages

PubMed Central

Hoffmann, Thomas J.; Laird, Nan M.

2009-01-01

The fgui R package is designed for developers of R packages, to help rapidly, and sometimes fully automatically, create a graphical user interface for a command line R package. The interface is built upon the Tcl/Tk graphical interface included in R. The package further facilitates the developer by loading in the help files from the command line functions to provide context sensitive help to the user with no additional effort from the developer. Passing a function as the argument to the routines in the fgui package creates a graphical interface for the function, and further options are available to tweak this interface for those who want more flexibility. PMID:21625291

The art and science of straight lines in radiology.

PubMed

Day, Cynthia M; Sodickson, Aaron

2011-02-01

The purpose of this article is to review the physical basis for straight radiographic lines, identify the possible components that may form a straight line interface in the body, provide illustrative examples across multiple organ systems and modalities, and explore how the detection of these interfaces can support specific diagnoses. Detection of a straight line interface can help the radiologist recognize otherwise difficult or subtle pathologic processes, and identification of its components can provide valuable clues to diagnosis.

Calculation of nanodrop profile from fluid density distribution.

PubMed

Berim, Gersh O; Ruckenstein, Eli

2016-05-01

Two approaches are examined, which can be used to determine the drop profile from the fluid density distributions (FDDs) obtained on the basis of microscopic theories. For simplicity, only two-dimensional (cylindrical, or axisymmetrical) distributions are examined and it is assumed that the fluid is either in contact with a smooth solid or separated from the smooth solid by a lubricating liquid film. The first approach is based on the sharp-kink interface approximation in which the density of the liquid inside and the density of the vapor outside the drop are constant with the exception of the surface layer of the drop where the density is different from the above ones. In this case, the drop profile was calculated by minimizing the total potential energy of the system. The second approach is based on a nonuniform FDD obtained either by the density functional theory or molecular dynamics simulations. To determine the drop profile from such an FDD, which does not contain sharp interfaces, three procedures can be used. In the first two procedures, P1 and P2, the one-dimensional FDDs along straight lines which are parallel to the surface of the solid are extracted from the two-dimensional FDD. Each of those one-dimensional FDDs has a vapor-liquid interface at which the fluid density changes from vapor-like to liquid-like values. Procedure P1 uses the locations of the equimolar dividing surfaces for the one-dimensional FDDs as points of the drop profile. Procedure P2 is based on the assumption that the fluid density is constant on the surface of the drop, that density being selected either arbitrarily or as a fluid density at the location of the equimolar dividing surface for one of the one-dimensional FDDs employed in procedure P1. In the third procedure, P3, which is suggested for the first time in this paper, the one-dimensional FDDs are taken along the straight lines passing through a selected point inside the drop (radial line). Then, the drop profile is calculated like in procedure P1. It is shown, that procedure P3 provides a drop profile which is more reasonable than the other ones. Relationship of the discussed procedures to those used in image analysis is briefly discussed. Copyright © 2016 Elsevier B.V. All rights reserved.

Assessment of all-solid-state lithium-ion batteries

NASA Astrophysics Data System (ADS)

Braun, P.; Uhlmann, C.; Weiss, M.; Weber, A.; Ivers-Tiffée, E.

2018-07-01

All-solid-state lithium-ion batteries (ASSBs) are considered as next generation energy storage systems. A model might be very useful, which describes all contributions to the internal cell resistance, enables an optimization of the cell design, and calculates the performance of an open choice of cell architectures. A newly developed one-dimensional model for ASSBs is presented, based on a design concept which employs the use of composite electrodes. The internal cell resistance is calculated by linking two-phase transmission line models representing the composite electrodes with an ohmic resistance representing the solid electrolyte (separator). Thereby, electrical parameters, i.e. ionic and electronic conductivity, electrochemical parameters, i.e. charge-transfer resistance at interfaces and lithium solid-state diffusion, and microstructure parameters, i.e. electrode thickness, particle size, interface area, phase composition and tortuosity, are considered as the most important material and design parameters. Subsequently, discharge curves are simulated, and energy- and power-density characteristics of all-solid-state cell architectures are calculated. These model calculations are discussed and compared with experimental data from literature for a high power LiCoO2-Li10GeP2S12/Li10GeP2S12/Li4Ti5O12-Li10GeP2S12 cell.

Phases, phase equilibria, and phase rules in low-dimensional systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frolov, T., E-mail: timfrol@berkeley.edu; Mishin, Y., E-mail: ymishin@gmu.edu

2015-07-28

We present a unified approach to thermodynamic description of one, two, and three dimensional phases and phase transformations among them. The approach is based on a rigorous definition of a phase applicable to thermodynamic systems of any dimensionality. Within this approach, the same thermodynamic formalism can be applied for the description of phase transformations in bulk systems, interfaces, and line defects separating interface phases. For both lines and interfaces, we rigorously derive an adsorption equation, the phase coexistence equations, and other thermodynamic relations expressed in terms of generalized line and interface excess quantities. As a generalization of the Gibbs phasemore » rule for bulk phases, we derive phase rules for lines and interfaces and predict the maximum number of phases than may coexist in systems of the respective dimensionality.« less

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

DOE PAGES

Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R.; ...

2018-02-13

Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory (DFT), have found widespread use in the calculation of point-defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT) tomore » expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. As a result, we anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it will provide a foundation for automated, high-throughput calculations.« less

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

NASA Astrophysics Data System (ADS)

Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R.; Yu, Guodong; Canning, Andrew; Haranczyk, Maciej; Asta, Mark; Hautier, Geoffroy

2018-05-01

Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory (DFT), have found widespread use in the calculation of point-defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT) to expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. We anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it will provide a foundation for automated, high-throughput calculations.

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R.

Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory DFT), have found widespread use in the calculation of point defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT)more » to expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. We anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it will provide a foundation for automated, high-throughput calculations.« less

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R.

Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory (DFT), have found widespread use in the calculation of point-defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT) tomore » expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. As a result, we anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it will provide a foundation for automated, high-throughput calculations.« less

Gender Differences between Graphical User Interfaces and Command Line Interfaces in Computer Instruction.

ERIC Educational Resources Information Center

Barker, Dan L.

This study focused primarily on two types of computer interfaces and the differences in academic performance that resulted from their use; it was secondarily designed to examine gender differences that may have existed before and after any change in interface. Much of the basic research in computer use was conducted with command line interface…

Development report: Automatic System Test and Calibration (ASTAC) equipment

NASA Technical Reports Server (NTRS)

Thoren, R. J.

1981-01-01

A microcomputer based automatic test system was developed for the daily performance monitoring of wind energy system time domain (WEST) analyzer. The test system consists of a microprocessor based controller and hybrid interface unit which are used for inputing prescribed test signals into all WEST subsystems and for monitoring WEST responses to these signals. Performance is compared to theoretically correct performance levels calculated off line on a large general purpose digital computer. Results are displayed on a cathode ray tube or are available from a line printer. Excessive drift and/or lack of repeatability of the high speed analog sections within WEST is easily detected and the malfunctioning hardware identified using this system.

The wave-based substructuring approach for the efficient description of interface dynamics in substructuring

NASA Astrophysics Data System (ADS)

Donders, S.; Pluymers, B.; Ragnarsson, P.; Hadjit, R.; Desmet, W.

2010-04-01

In the vehicle design process, design decisions are more and more based on virtual prototypes. Due to competitive and regulatory pressure, vehicle manufacturers are forced to improve product quality, to reduce time-to-market and to launch an increasing number of design variants on the global market. To speed up the design iteration process, substructuring and component mode synthesis (CMS) methods are commonly used, involving the analysis of substructure models and the synthesis of the substructure analysis results. Substructuring and CMS enable efficient decentralized collaboration across departments and allow to benefit from the availability of parallel computing environments. However, traditional CMS methods become prohibitively inefficient when substructures are coupled along large interfaces, i.e. with a large number of degrees of freedom (DOFs) at the interface between substructures. The reason is that the analysis of substructures involves the calculation of a number of enrichment vectors, one for each interface degree of freedom (DOF). Since large interfaces are common in vehicles (e.g. the continuous line connections to connect the body with the windshield, roof or floor), this interface bottleneck poses a clear limitation in the vehicle noise, vibration and harshness (NVH) design process. Therefore there is a need to describe the interface dynamics more efficiently. This paper presents a wave-based substructuring (WBS) approach, which allows reducing the interface representation between substructures in an assembly by expressing the interface DOFs in terms of a limited set of basis functions ("waves"). As the number of basis functions can be much lower than the number of interface DOFs, this greatly facilitates the substructure analysis procedure and results in faster design predictions. The waves are calculated once from a full nominal assembly analysis, but these nominal waves can be re-used for the assembly of modified components. The WBS approach thus enables efficient structural modification predictions of the global modes, so that efficient vibro-acoustic design modification, optimization and robust design become possible. The results show that wave-based substructuring offers a clear benefit for vehicle design modifications, by improving both the speed of component reduction processes and the efficiency and accuracy of design iteration predictions, as compared to conventional substructuring approaches.

A computational method for sharp interface advection.

PubMed

Roenby, Johan; Bredmose, Henrik; Jasak, Hrvoje

2016-11-01

We devise a numerical method for passive advection of a surface, such as the interface between two incompressible fluids, across a computational mesh. The method is called isoAdvector, and is developed for general meshes consisting of arbitrary polyhedral cells. The algorithm is based on the volume of fluid (VOF) idea of calculating the volume of one of the fluids transported across the mesh faces during a time step. The novelty of the isoAdvector concept consists of two parts. First, we exploit an isosurface concept for modelling the interface inside cells in a geometric surface reconstruction step. Second, from the reconstructed surface, we model the motion of the face-interface intersection line for a general polygonal face to obtain the time evolution within a time step of the submerged face area. Integrating this submerged area over the time step leads to an accurate estimate for the total volume of fluid transported across the face. The method was tested on simple two-dimensional and three-dimensional interface advection problems on both structured and unstructured meshes. The results are very satisfactory in terms of volume conservation, boundedness, surface sharpness and efficiency. The isoAdvector method was implemented as an OpenFOAM ® extension and is published as open source.

A coronal magnetic field model with horizontal volume and sheet currents

NASA Technical Reports Server (NTRS)

Zhao, Xuepu; Hoeksema, J. Todd

1994-01-01

When globally mapping the observed photospheric magnetic field into the corona, the interaction of the solar wind and magnetic field has been treated either by imposing source surface boundary conditions that tacitly require volume currents outside the source surface or by limiting the interaction to thin current sheets between oppositely directed field regions. Yet observations and numerical Magnetohydrodynamic (MHD) calculations suggest the presence of non-force-free volume currents throughout the corona as well as thin current sheets in the neighborhoods of the interfaces between closed and open field lines or between oppositely directed open field lines surrounding coronal helmet-streamer structures. This work presents a model including both horizontal volume currents and streamer sheet currents. The present model builds on the magnetostatic equilibria developed by Bogdan and Low and the current-sheet modeling technique developed by Schatten. The calculation uses synoptic charts of the line-of-sight component of the photospheric magnetic field measured at the Wilcox Solar Observatory. Comparison of an MHD model with the calculated model results for the case of a dipole field and comparison of eclipse observations with calculations for CR 1647 (near solar minimum) show that this horizontal current-current-sheet model reproduces polar plumes and axes of corona streamers better than the source-surface model and reproduces polar plumes and axes of corona streamers better than the source-surface model and reproduces coro nal helmet structures better than the current-sheet model.

Accurate line intensities of methane from first-principles calculations

NASA Astrophysics Data System (ADS)

Nikitin, Andrei V.; Rey, Michael; Tyuterev, Vladimir G.

2017-10-01

In this work, we report first-principle theoretical predictions of methane spectral line intensities that are competitive with (and complementary to) the best laboratory measurements. A detailed comparison with the most accurate data shows that discrepancies in integrated polyad intensities are in the range of 0.4%-2.3%. This corresponds to estimations of the best available accuracy in laboratory Fourier Transform spectra measurements for this quantity. For relatively isolated strong lines the individual intensity deviations are in the same range. A comparison with the most precise laser measurements of the multiplet intensities in the 2ν3 band gives an agreement within the experimental error margins (about 1%). This is achieved for the first time for five-atomic molecules. In the Supplementary Material we provide the lists of theoretical intensities at 269 K for over 5000 strongest transitions in the range below 6166 cm-1. The advantage of the described method is that this offers a possibility to generate fully assigned exhaustive line lists at various temperature conditions. Extensive calculations up to 12,000 cm-1 including high-T predictions will be made freely available through the TheoReTS information system (http://theorets.univ-reims.fr, http://theorets.tsu.ru) that contains ab initio born line lists and provides a user-friendly graphical interface for a fast simulation of the absorption cross-sections and radiance.

Digital Interface Modules for Active-Readout X-Ray Spectrometer.

DTIC Science & Technology

1985-03-01

strategy. Emitting a significant fraction of its total energy as complex series of high temperature characteristic x-ray lines, the PRS source is used for...0.001’ for the Reticon RL1024S detector). This is done by calculating the increment in photon energy dE that maps into a sensor width dg. The required...peak signal to r.m.s. noise). For most work the effects of temperature on the SSPA and other electronics will be more significant to the repeatability

On-line applications of numerical models in the Black Sea GIS

NASA Astrophysics Data System (ADS)

Zhuk, E.; Khaliulin, A.; Zodiatis, G.; Nikolaidis, A.; Nikolaidis, M.; Stylianou, Stavros

2017-09-01

The Black Sea Geographical Information System (GIS) is developed based on cutting edge information technologies, and provides automated data processing and visualization on-line. Mapserver is used as a mapping service; the data are stored in MySQL DBMS; PHP and Python modules are utilized for data access, processing, and exchange. New numerical models can be incorporated in the GIS environment as individual software modules, compiled for a server-based operational system, providing interaction with the GIS. A common interface allows setting the input parameters; then the model performs the calculation of the output data in specifically predefined files and format. The calculation results are then passed to the GIS for visualization. Initially, a test scenario of integration of a numerical model into the GIS was performed, using software, developed to describe a two-dimensional tsunami propagation in variable basin depth, based on a linear long surface wave model which is legitimate for more than 5 m depth. Furthermore, the well established oil spill and trajectory 3-D model MEDSLIK (http://www.oceanography.ucy.ac.cy/medslik/) was integrated into the GIS with more advanced GIS functionality and capabilities. MEDSLIK is able to forecast and hind cast the trajectories of oil pollution and floating objects, by using meteo-ocean data and the state of oil spill. The MEDSLIK module interface allows a user to enter all the necessary oil spill parameters, i.e. date and time, rate of spill or spill volume, forecasting time, coordinates, oil spill type, currents, wind, and waves, as well as the specification of the output parameters. The entered data are passed on to MEDSLIK; then the oil pollution characteristics are calculated for pre-defined time steps. The results of the forecast or hind cast are then visualized upon a map.

Investigations of the Rayleigh-Taylor and Richtmyer-Meshkov Instabilities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Riccardo Bonazza; Mark Anderson; Jason Oakley

2008-03-14

The present program is centered on the experimental study of shock-induced interfacial fluid instabilities. Both 2-D (near-sinusoids) and 3-D (spheres) initial conditions are studied in a large, vertical square shock tube facility. The evolution of the interface shape, its distortion, the modal growth rates and the mixing of the fluids at the interface are all objectives of the investigation. In parallel to the experiments, calculations are performed using the Raptor code, on platforms made available by LLNL. These flows are of great relevance to both ICF and stockpile stewardship. The involvement of four graduate students is in line with themore » national laboratories' interest in the education of scientists and engineers in disciplines and technologies consistent with the labs' missions and activities.« less

Investigation of the Richtmyer-Meshkov instability

DOE Office of Scientific and Technical Information (OSTI.GOV)

Riccardo Bonazza; Mark Anderson; Jason Oakley

2008-12-22

The present program is centered on the experimental study of shock-induced interfacial fluid instabilities. Both 2-D (near-sinusoids) and 3-D (spheres) initial conditions are studied in a large, vertical square shock tube facility. The evolution of the interface shape, its distortion, the modal growth rates and the mixing of the fluids at the interface are all objectives of the investigation. In parallel to the experiments, calculations are performed using the Raptor code, on platforms made available by LLNL. These flows are of great relevance to both ICF and stockpile stewardship. The involvement of three graduate students is in line with themore » national laboratories' interest in the education of scientists and engineers in disciplines and technologies consistent with the labs' missions and activities.« less

Standard line slopes as a measure of a relative matrix effect in quantitative HPLC-MS bioanalysis.

PubMed

Matuszewski, B K

2006-01-18

A simple experimental approach for studying and identifying the relative matrix effect (for example "plasma-to-plasma" and/or "urine-to-urine") in quantitative analyses by HPLC-MS/MS is described. Using as a database a large number of examples of methods developed in recent years in our laboratories, the relationship between the precision of standard line slopes constructed in five different lots of a biofluid (for example plasma) and the reliability of determination of concentration of an analyte in a particular plasma lot (or subject) was examined. In addition, the precision of standard line slopes was compared when stable isotope-labeled analytes versus analogs were used as internal standards (IS). Also, in some cases, a direct comparison of standard line slopes was made when different HPLC-MS interfaces (APCI versus ESI) were used for the assay of the same compound, using the same IS and the same sample preparation and chromatographic separation conditions. In selected cases, the precision of standard line slopes in five different lots of a biofluid was compared with precision values determined five times in a single lot. The results of these studies indicated that the variability of standard line slopes in different lots of a biofluid [precision of standard line slopes expressed as coefficient of variation, CV (%)] may serve as a good indicator of a relative matrix effect and, it is suggested, this precision value should not exceed 3-4% for the method to be considered reliable and free from the relative matrix effect liability. Based on the results presented, in order to assess the relative matrix effect in bioanalytical methods, it is recommended to perform assay precision and accuracy determination in five different lots of a biofluid, instead of repeat (n=5) analysis in the same, single biofluid lot, calculate standard line slopes and precision of these slopes, and to use <3-4% slope precision value as a guide for method applicability to support clinical studies. It was also demonstrated that when stable isotope-labeled analytes were used as internal standards, the precision of standard line slopes in five different lots of a biofluid was

JTHERGAS: Thermodynamic Estimation from 2D Graphical Representations of Molecules

PubMed Central

Blurock, Edward; Warth, V.; Grandmougin, X.; Bounaceur, R.; Glaude, P.A.; Battin-Leclerc, F.

2013-01-01

JTHERGAS is a versatile calculator (implemented in JAVA) to estimate thermodynamic information from two dimensional graphical representations of molecules and radicals involving covalent bonds based on the Benson additivity method. The versatility of JTHERGAS stems from its inherent philosophy that all the fundamental data used in the calculation should be visible, to see exactly where the final values came from, and modifiable, to account for new data that can appear in the literature. The main use of this method is within automatic combustion mechanism generation systems where fast estimation of a large number and variety of chemical species is needed. The implementation strategy is based on meta-atom definitions and substructure analysis allowing a highly extensible database without modification of the core algorithms. Several interfaces for the database and the calculations are provided from terminal line commands, to graphical interfaces to web-services. The first order estimation of thermodynamics is based summing up the contributions of each heavy atom bonding description. Second order corrections due to steric hindrance and ring strain are made. Automatic estimate of contributions due to internal, external and optical symmetries are also made. The thermodynamical data for radicals is calculated by taking the difference due to the lost of a hydrogen radical taking into account changes in symmetry, spin, rotations, vibrations and steric hindrances. The software is public domain and is based on standard libraries such as CDK and CML. PMID:23761949

UManSysProp v1.0: an online and open-source facility for molecular property prediction and atmospheric aerosol calculations

NASA Astrophysics Data System (ADS)

Topping, David; Barley, Mark; Bane, Michael K.; Higham, Nicholas; Aumont, Bernard; Dingle, Nicholas; McFiggans, Gordon

2016-03-01

In this paper we describe the development and application of a new web-based facility, UManSysProp (http://umansysprop.seaes.manchester.ac.uk), for automating predictions of molecular and atmospheric aerosol properties. Current facilities include pure component vapour pressures, critical properties, and sub-cooled densities of organic molecules; activity coefficient predictions for mixed inorganic-organic liquid systems; hygroscopic growth factors and CCN (cloud condensation nuclei) activation potential of mixed inorganic-organic aerosol particles; and absorptive partitioning calculations with/without a treatment of non-ideality. The aim of this new facility is to provide a single point of reference for all properties relevant to atmospheric aerosol that have been checked for applicability to atmospheric compounds where possible. The group contribution approach allows users to upload molecular information in the form of SMILES (Simplified Molecular Input Line Entry System) strings and UManSysProp will automatically extract the relevant information for calculations. Built using open-source chemical informatics, and hosted at the University of Manchester, the facilities are provided via a browser and device-friendly web interface, or can be accessed using the user's own code via a JSON API (application program interface). We also provide the source code for all predictive techniques provided on the site, covered by the GNU GPL (General Public License) license to encourage development of a user community. We have released this via a Github repository (doi:10.5281/zenodo.45143). In this paper we demonstrate its use with specific examples that can be simulated using the web-browser interface.

The structural, electronic and optical properties of Au-ZnO interface structure from the first-principles calculation

NASA Astrophysics Data System (ADS)

Huo, Jin-Rong; Li, Lu; Cheng, Hai-Xia; Wang, Xiao-Xu; Zhang, Guo-Hua; Qian, Ping

2018-03-01

The interface structure, electronic and optical properties of Au-ZnO are studied using the first-principles calculation based on density functional theory (DFT). Given the interfacial distance, bonding configurations and terminated surface, we built the optimal interface structure and calculated the electronic and optical properties of the interface. The total density of states, partial electronic density of states, electric charge density and atomic populations (Mulliken) are also displayed. The results show that the electrons converge at O atoms at the interface, leading to a stronger binding of interfaces and thereby affecting the optical properties of interface structures. In addition, we present the binding energies of different interface structures. When the interface structure of Au-ZnO gets changed, furthermore, varying optical properties are exhibited.

A computational method for sharp interface advection

PubMed Central

Bredmose, Henrik; Jasak, Hrvoje

2016-01-01

We devise a numerical method for passive advection of a surface, such as the interface between two incompressible fluids, across a computational mesh. The method is called isoAdvector, and is developed for general meshes consisting of arbitrary polyhedral cells. The algorithm is based on the volume of fluid (VOF) idea of calculating the volume of one of the fluids transported across the mesh faces during a time step. The novelty of the isoAdvector concept consists of two parts. First, we exploit an isosurface concept for modelling the interface inside cells in a geometric surface reconstruction step. Second, from the reconstructed surface, we model the motion of the face–interface intersection line for a general polygonal face to obtain the time evolution within a time step of the submerged face area. Integrating this submerged area over the time step leads to an accurate estimate for the total volume of fluid transported across the face. The method was tested on simple two-dimensional and three-dimensional interface advection problems on both structured and unstructured meshes. The results are very satisfactory in terms of volume conservation, boundedness, surface sharpness and efficiency. The isoAdvector method was implemented as an OpenFOAM® extension and is published as open source. PMID:28018619

Scattering of SH wave by a semi-cylindrical salient near vertical interface in the bi-material half space

NASA Astrophysics Data System (ADS)

Qi, Hui; Zhang, Xi-meng

2017-10-01

With the aid of the Green function method and image method, the problem of scattering of SH-wave by a semi-cylindrical salient near vertical interface in bi-material half-space is considered to obtain its steady state response. Firstly, by the means of the image method, Green function which is the essential solution of displacement field is constructed to satisfy the stress-free condition on the horizontal boundary in a right-angle space including a semi-cylindrical salient and bearing a harmonic out-of-plane line source force at any point on the vertical boundary. Secondly, the bi-material is separated into two parts along the vertical interface, then unknown anti-plane forces are applied on the vertical interface, and according to the continuity condition, the first kind of Fredholm integral equations is established to determine unknown anti-plane forces by "the conjunction method", then the integral equations are reduced to the linear algebraic equations by effective truncation. Finally, the dynamic stress concentration factor (DSCF) around the edge of semi-cylindrical salient is calculated, and the influences of incident wave number, incident angle, effect of interface and different combination of material parameters, etc. on DSCF are discussed.

Physiological joint line total knee arthroplasty designs are especially sensitive to rotational placement - A finite element analysis.

PubMed

Moewis, Philippe; Checa, Sara; Kutzner, Ines; Hommel, Hagen; Duda, Georg N

2018-01-01

Mechanical and kinematical aligning techniques are the usual positioning methods during total knee arthroplasty. However, alteration of the physiological joint line and unbalanced medio-lateral load distribution are considered disadvantages in the mechanical and kinematical techniques, respectively. The aim of this study was to analyse the influence of the joint line on the strain and stress distributions in an implanted knee and their sensitivity to rotational mal-alignment. Finite element calculations were conducted to analyse the stresses in the PE-Inlay and the mechanical strains at the bone side of the tibia component-tibia bone interface during normal positioning of the components and internal and external mal-rotation of the tibial component. Two designs were included, a horizontal and a physiological implant. The loading conditions are based on internal knee joint loads during walking. A medialization of the stresses on the PE-Inlay was observed in the physiological implant in a normal position, accompanied by higher stresses in the mal-rotated positions. Within the tibia component-tibia bone interface, similar strain distributions were observed in both implant geometries in the normal position. However, a medialization of the strains was observed in the physiological implant in both mal-rotated conditions with greater bone volume affected by higher strains. Although evident changes due to mal-rotation were observed, the stresses do not suggest a local plastic deformation of the PE-Inlay. The strains values within most of the tibia component-tibia bone interface were in the physiological strain zone and no significant bone changes would be expected. The physiological cut on the articular aspect showed no detrimental effect compared to the horizontal implant.

On the physically based modeling of surface tension and moving contact lines with dynamic contact angles on the continuum scale

NASA Astrophysics Data System (ADS)

Huber, M.; Keller, F.; Säckel, W.; Hirschler, M.; Kunz, P.; Hassanizadeh, S. M.; Nieken, U.

2016-04-01

The description of wetting phenomena is a challenging problem on every considerable length-scale. The behavior of interfaces and contact lines on the continuum scale is caused by intermolecular interactions like the Van der Waals forces. Therefore, to describe surface tension and the resulting dynamics of interfaces and contact lines on the continuum scale, appropriate formulations must be developed. While the Continuum Surface Force (CSF) model is well-engineered for the description of interfaces, there is still a lack of treatment of contact lines, which are defined by the intersection of an ending fluid interface and a solid boundary surface. In our approach we use a balance equation for the contact line and extend the Navier-Stokes equations in analogy to the extension of a two-phase interface in the CSF model. Since this model depicts a physically motivated approach on the continuum scale, no fitting parameters are introduced and the deterministic description leads to a dynamical evolution of the system. As verification of our theory, we show a Smoothed Particle Hydrodynamics (SPH) model and simulate the evolution of droplet shapes and their corresponding contact angles.

Efficient Flowline Simulations of Ice Shelf-Ocean Interactions: Sensitivity Studies with a Fully Coupled Model

NASA Technical Reports Server (NTRS)

Walker, Ryan Thomas; Holland, David; Parizek, Byron R.; Alley, Richard B.; Nowicki, Sophie M. J.; Jenkins, Adrian

2013-01-01

Thermodynamic flowline and plume models for the ice shelf-ocean system simplify the ice and ocean dynamics sufficiently to allow extensive exploration of parameters affecting ice-sheet stability while including key physical processes. Comparison between geophysically and laboratory-based treatments of ice-ocean interface thermodynamics shows reasonable agreement between calculated melt rates, except where steep basal slopes and relatively high ocean temperatures are present. Results are especially sensitive to the poorly known drag coefficient, highlighting the need for additional field experiments to constrain its value. These experiments also suggest that if the ice-ocean interface near the grounding line is steeper than some threshold, further steepening of the slope may drive higher entrainment that limits buoyancy, slowing the plume and reducing melting; if confirmed, this will provide a stabilizing feedback on ice sheets under some circumstances.

OBSERVATION AND ANALYSIS OF BALLISTIC DOWNFLOWS IN AN M-CLASS FLARE WITH THE INTERFACE REGION IMAGING SPECTROGRAPH

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brannon, Sean R.

Despite significant advances in instrumentation, there remain no studies that analyze observations of on-disk flare loop plasma flows covering the entire evolution from chromospheric evaporation, through plasma cooling, to draining downflows. We present results from an imaging and spectroscopic observation from the Interface Region Imaging Spectrograph ( IRIS ) of the SOL2015–03–12T11:50:00 M-class flare, at high spatial resolution and time cadence. Our analysis of this event reveals initial plasma evaporation at flare temperatures indicated by 100–200 km s{sup −1} blueshifts in the Fe xxi line. We subsequently observe plasma cooling into chromospheric lines (Si iv and O iv) with ∼11more » minute delay, followed by loop draining at ∼40 km s{sup −1} as indicated by a “C”-shaped redshift structure and significant (∼60 km s{sup −1}) non-thermal broadening. We use density-sensitive lines to calculate a plasma density for the flare loops, and estimate a theoretical cooling time approximately equal to the observed delay. Finally, we use a simple elliptical free-fall draining model to construct synthetic spectra, and perform what we believe to be the first direct comparison of such synthetic spectra to observations of draining downflows in flare loops.« less

Fluid-fluid interfacial mobility from random walks

NASA Astrophysics Data System (ADS)

Barclay, Paul L.; Lukes, Jennifer R.

2017-12-01

Dual control volume grand canonical molecular dynamics is used to perform the first calculation of fluid-fluid interfacial mobilities. The mobility is calculated from one-dimensional random walks of the interface by relating the diffusion coefficient to the interfacial mobility. Three different calculation methods are employed: one using the interfacial position variance as a function of time, one using the mean-squared interfacial displacement, and one using the time-autocorrelation of the interfacial velocity. The mobility is calculated for two liquid-liquid interfaces and one liquid-vapor interface to examine the robustness of the methods. Excellent agreement between the three calculation methods is shown for all the three interfaces, indicating that any of them could be used to calculate the interfacial mobility.

eXtended CASA Line Analysis Software Suite (XCLASS)

NASA Astrophysics Data System (ADS)

Möller, T.; Endres, C.; Schilke, P.

2017-02-01

The eXtended CASA Line Analysis Software Suite (XCLASS) is a toolbox for the Common Astronomy Software Applications package (CASA) containing new functions for modeling interferometric and single dish data. Among the tools is the myXCLASS program which calculates synthetic spectra by solving the radiative transfer equation for an isothermal object in one dimension, whereas the finite source size and dust attenuation are considered as well. Molecular data required by the myXCLASS program are taken from an embedded SQLite3 database containing entries from the Cologne Database for Molecular Spectroscopy (CDMS) and JPL using the Virtual Atomic and Molecular Data Center (VAMDC) portal. Additionally, the toolbox provides an interface for the model optimizer package Modeling and Analysis Generic Interface for eXternal numerical codes (MAGIX), which helps to find the best description of observational data using myXCLASS (or another external model program), that is, finding the parameter set that most closely reproduces the data. http://www.astro.uni-koeln.de/projects/schilke/myXCLASSInterface A copy of the code is available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/598/A7

A Computer Program for Drip Irrigation System Design for Small Plots

NASA Astrophysics Data System (ADS)

Philipova, Nina; Nicheva, Olga; Kazandjiev, Valentin; Chilikova-Lubomirova, Mila

2012-12-01

A computer programhas been developed for design of surface drip irrigation system. It could be applied for calculation of small scale fields with an area up to 10 ha. The program includes two main parts: crop water requirements and hydraulic calculations of the system. It has been developed in Graphical User Interface in MATLAB and gives opportunity for selecting some parameters from tables such as: agro- physical soil properties, characteristics of the corresponding crop, climatic data. It allows the user of the program to assume and set a definite value, for example the emitter discharge, plot parameters and etc. Eight cases of system layout according to the water source layout and the number of plots of the system operation are laid into hydraulic section of the program. It includes the design of lateral, manifold, main line and pump calculations. The program has been compiled to work in Windows.

Investigation of local evaporation flux and vapor-phase pressure at an evaporative droplet interface.

PubMed

Duan, Fei; Ward, C A

2009-07-07

In the steady-state experiments of water droplet evaporation, when the throat was heating at a stainless steel conical funnel, the interfacial liquid temperature was found to increase parabolically from the center line to the rim of the funnel with the global vapor-phase pressure at around 600 Pa. The energy conservation analysis at the interface indicates that the energy required for evaporation is maintained by thermal conduction to the interface from the liquid and vapor phases, thermocapillary convection at interface, and the viscous dissipation globally and locally. The local evaporation flux increases from the center line to the periphery as a result of multiple effects of energy transport at the interface. The local vapor-phase pressure predicted from statistical rate theory (SRT) is also found to increase monotonically toward the interface edge from the center line. However, the average value of the local vapor-phase pressures is in agreement with the measured global vapor-phase pressure within the measured error bar.

3D Equilibrium Effects Due to RMP Application on DIII-D

DOE Office of Scientific and Technical Information (OSTI.GOV)

S. Lazerson, E. Lazarus, S. Hudson, N. Pablant and D. Gates

2012-06-20

The mitigation and suppression of edge localized modes (ELMs) through application of resonant magnetic perturbations (RMPs) in Tokamak plasmas is a well documented phenomenon [1]. Vacuum calculations suggest the formation of edge islands and stochastic regions when RMPs are applied to the axisymmetric equilibria. Self-consistent calculations of the plasma equilibrium with the VMEC [2] and SPEC [3] codes have been performed for an up-down symmetric shot (142603) in DIII-D. In these codes, a self-consistent calculation of the plasma response due to the RMP coils is calculated. The VMEC code globally enforces the constraints of ideal MHD; consequently, a continuously nestedmore » family of flux surfaces is enforced throughout the plasma domain. This approach necessarily precludes the observation of islands or field-line chaos. The SPEC code relaxes the constraints of ideal MHD locally, and allows for islands and field line chaos at or near the rational surfaces. Equilibria with finite pressure gradients are approximated by a set of discrete "ideal-interfaces" at the most irrational flux surfaces and where the strongest pressure gradients are observed. Both the VMEC and SPEC calculations are initialized from EFIT reconstructions of the plasma that are consistent with the experimental pressure and current profiles. A 3D reconstruction using the STELLOPT code, which fits VMEC equilibria to experimental measurements, has also been performed. Comparisons between the equilibria generated by the 3D codes and between STELLOPT and EFIT are presented.« less

3D Equilibrium Effects Due to RMP Application on DIII-D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lazerson, S.; Lazarus, E.; Hudson, S.

2012-06-20

The mitigation and suppression of edge localized modes (ELMs) through application of resonant magnetic perturbations (RMPs) in Tokamak plasmas is a well documented phenomenon. Vacuum calculations suggest the formation of edge islands and stochastic regions when RMPs are applied to the axisymmetric equilibria. Self-consistent calculations of the plasma equilibrium with the VMEC and SPEC codes have been performed for an up-down symmetric shot in DIII-D. In these codes, a self-consistent calculation of the plasma response due to the RMP coils is calculated. The VMEC code globally enforces the constraints of ideal MHD; consequently, a continuously nested family of flux surfacesmore » is enforced throughout the plasma domain. This approach necessarily precludes the observation of islands or field-line chaos. The SPEC code relaxes the constraints of ideal MHD locally, and allows for islands and field line chaos at or near the rational surfaces. Equilibria with finite pressure gradients are approximated by a set of discrete "ideal-interfaces" at the most irrational flux surfaces and where the strongest pressure gradients are observed. Both the VMEC and SPEC calculations are initialized from EFIT reconstructions of the plasma that are consistent with the experimental pressure and current profiles. A 3D reconstruction using the STELLOPT code, which fits VMEC equilibria to experimental measurements, has also been performed. Comparisons between the equilibria generated by the 3D codes and between STELLOPT and EFIT are presented.« less

Preliminary In-Flight Loads Analysis of In-Line Launch Vehicles using the VLOADS 1.4 Program

NASA Technical Reports Server (NTRS)

Graham, J. B.; Luz, P. L.

1998-01-01

To calculate structural loads of in-line launch vehicles for preliminary design, a very useful computer program is VLOADS 1.4. This software may also be used to calculate structural loads for upper stages and planetary transfer vehicles. Launch vehicle inputs such as aerodynamic coefficients, mass properties, propellants, engine thrusts, and performance data are compiled and analyzed by VLOADS to produce distributed shear loads, bending moments, axial forces, and vehicle line loads as a function of X-station along the vehicle's length. Interface loads, if any, and translational accelerations are also computed. The major strength of the software is that it enables quick turnaround analysis of structural loads for launch vehicles during the preliminary design stage of its development. This represents a significant improvement over the alternative-the time-consuming, and expensive chore of developing finite element models. VLOADS was developed as a Visual BASIC macro in a Microsoft Excel 5.0 work book on a Macintosh. VLOADS has also been implemented on a PC computer using Microsoft Excel 7.0a for Windows 95. VLOADS was developed in 1996, and the current version was released to COSMIC, NASA's Software Technology Transfer Center, in 1997. The program is a copyrighted work with all copyright vested in NASA.

Radiation characteristics of a source in a thin substrate mounted over a dielectric medium

NASA Technical Reports Server (NTRS)

Engheta, Nader; Elachi, Charles

1988-01-01

The radiation pattern of a line source is calculated for the case in which the source is lying on the top or the bottom surface of a lossless dielectric substrate that is mounted on the top of semiinfinite dielectric medium. It is found that in both cases the pattern along the interfaces has a null; that the pattern in the upper semiinfinite medium has a single lobe; and that the pattern in the lower semiinfinite medium has many lobes, the number of which varies with the substrate thickness. In both cases, the power radiated into the lower medium is more than that radiated into the upper medium. Applications of this calculation to remote sensing, microstrip antenna technology, and antenna arrays are discussed.

Cavity Adaptation of Water-Based Restoratives Placed as Liners under a Resin Composite

PubMed Central

Gaintantzopoulou, Maria D.; Eliades, George

2017-01-01

Purpose. To investigate the cavity adaptation of mineral trioxide (ProRoot MTA/MT), tricalcium silicate (Biodentine/BD), and glass ionomer (Equia Fil/EF) cements used as liners and the interfacial integrity between those liners and a composite resin placed as the main restorative material. Materials and Methods. Standardized class I cavities (n: 8 per group) were prepared in upper premolars. Cavities were lined with a 1 mm thick layer of each of the tested materials and restored with Optibond FL adhesive and Herculite Precis composite resin. Cavity adaptation of the restorations was investigated by computerized X-ray microtomography. The regions of interest (ROI) were set at the cavity-liner (CL) interface and the liner-resin (LR) interface. The percentage void volume fraction (%VVF) in the ROI was calculated. The specimens were then sectioned and the interfaces were evaluated by reflection optical microscopy, to measure the % length (%LD) of the interfacial gaps. Selected samples were further evaluated by scanning electron microscopy. Statistical analysis was performed by two-way ANOVA and Student-Newman-Keuls multiple comparison test (a = 0.05). Results. MT showed significantly higher %VVF and %LD values in CL interfaces than BD and EF (p < 0.05). No significant differences were found among the materials for the same values at the LR interfaces. Conclusions. When used as a composite liner, ProRoot MTA showed inferior cavity adaptation at dentin/liner interface when compared to Biodentine and Equia Fil. PMID:28465685

Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach

NASA Astrophysics Data System (ADS)

Zerbetto, Mirco; Polimeno, Antonino; Barone, Vincenzo

2009-12-01

We discuss in this work a new software tool, named E-SpiReS (Electron Spin Resonance Simulations), aimed at the interpretation of dynamical properties of molecules in fluids from electron spin resonance (ESR) measurements. The code implements an integrated computational approach (ICA) for the calculation of relevant molecular properties that are needed in order to obtain spectral lines. The protocol encompasses information from atomistic level (quantum mechanical) to coarse grained level (hydrodynamical), and evaluates ESR spectra for rigid or flexible single or multi-labeled paramagnetic molecules in isotropic and ordered phases, based on a numerical solution of a stochastic Liouville equation. E-SpiReS automatically interfaces all the computational methodologies scheduled in the ICA in a way completely transparent for the user, who controls the whole calculation flow via a graphical interface. Parallelized algorithms are employed in order to allow running on calculation clusters, and a web applet Java has been developed with which it is possible to work from any operating system, avoiding the problems of recompilation. E-SpiReS has been used in the study of a number of different systems and two relevant cases are reported to underline the promising applicability of the ICA to complex systems and the importance of similar software tools in handling a laborious protocol. Program summaryProgram title: E-SpiReS Catalogue identifier: AEEM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL v2.0 No. of lines in distributed program, including test data, etc.: 311 761 No. of bytes in distributed program, including test data, etc.: 10 039 531 Distribution format: tar.gz Programming language: C (core programs) and Java (graphical interface) Computer: PC and Macintosh Operating system: Unix and Windows Has the code been vectorized or parallelized?: Yes RAM: 2 048 000 000 Classification: 7.2 External routines: Babel-1.1, CLAPACK, BLAS, CBLAS, SPARSEBLAS, CQUADPACK, LEVMAR Nature of problem:Ab initio simulation of cw-ESR spectra of radicals in solution Solution method: E-SpiReS uses an hydrodynamic approach to calculate the diffusion tensor of the molecule, DFT methodologies to evaluate magnetic tensors and linear algebra techniques to solve numerically the stochastic Liouville equation to obtain an ESR spectrum. Running time: Variable depending on the task. It takes seconds for small molecules in the fast motional regime to hours for big molecules in viscous and/or ordered media.

Back-Analyses of Landfill Instability Induced by High Water Level: Case Study of Shenzhen Landfill

PubMed Central

Peng, Ren; Hou, Yujing; Zhan, Liangtong; Yao, Yangping

2016-01-01

In June 2008, the Shenzhen landfill slope failed. This case is used as an example to study the deformation characteristics and failure mode of a slope induced by high water levels. An integrated monitoring system, including water level gauges, electronic total stations, and inclinometers, was used to monitor the slope failure process. The field measurements suggest that the landfill landslide was caused by a deep slip along the weak interface of the composite liner system at the base of the landfill. The high water level is considered to be the main factor that caused this failure. To calculate the relative interface shear displacements in the geosynthetic multilayer liner system, a series of numerical direct shear tests were carried out. Based on the numerical results, the composite lining system simplified and the centrifuge modeling technique was used to quantitatively evaluate the effect of water levels on landfill instability. PMID:26771627

Water liquid-vapor interface subjected to various electric fields: A molecular dynamics study.

PubMed

Nikzad, Mohammadreza; Azimian, Ahmad Reza; Rezaei, Majid; Nikzad, Safoora

2017-11-28

Investigation of the effects of E-fields on the liquid-vapor interface is essential for the study of floating water bridge and wetting phenomena. The present study employs the molecular dynamics method to investigate the effects of parallel and perpendicular E-fields on the water liquid-vapor interface. For this purpose, density distribution, number of hydrogen bonds, molecular orientation, and surface tension are examined to gain a better understanding of the interface structure. Results indicate enhancements in parallel E-field decrease the interface width and number of hydrogen bonds, while the opposite holds true in the case of perpendicular E-fields. Moreover, perpendicular fields disturb the water structure at the interface. Given that water molecules tend to be parallel to the interface plane, it is observed that perpendicular E-fields fail to realign water molecules in the field direction while the parallel ones easily do so. It is also shown that surface tension rises with increasing strength of parallel E-fields, while it reduces in the case of perpendicular E-fields. Enhancement of surface tension in the parallel field direction demonstrates how the floating water bridge forms between the beakers. Finally, it is found that application of external E-fields to the liquid-vapor interface does not lead to uniform changes in surface tension and that the liquid-vapor interfacial tension term in Young's equation should be calculated near the triple-line of the droplet. This is attributed to the multi-directional nature of the droplet surface, indicating that no constant value can be assigned to a droplet's surface tension in the presence of large electric fields.

SU-E-T-29: A Web Application for GPU-Based Monte Carlo IMRT/VMAT QA with Delivered Dose Verification

DOE Office of Scientific and Technical Information (OSTI.GOV)

Folkerts, M; University of California, San Diego, La Jolla, CA; Graves, Y

Purpose: To enable an existing web application for GPU-based Monte Carlo (MC) 3D dosimetry quality assurance (QA) to compute “delivered dose” from linac logfile data. Methods: We added significant features to an IMRT/VMAT QA web application which is based on existing technologies (HTML5, Python, and Django). This tool interfaces with python, c-code libraries, and command line-based GPU applications to perform a MC-based IMRT/VMAT QA. The web app automates many complicated aspects of interfacing clinical DICOM and logfile data with cutting-edge GPU software to run a MC dose calculation. The resultant web app is powerful, easy to use, and is ablemore » to re-compute both plan dose (from DICOM data) and delivered dose (from logfile data). Both dynalog and trajectorylog file formats are supported. Users upload zipped DICOM RP, CT, and RD data and set the expected statistic uncertainty for the MC dose calculation. A 3D gamma index map, 3D dose distribution, gamma histogram, dosimetric statistics, and DVH curves are displayed to the user. Additional the user may upload the delivery logfile data from the linac to compute a 'delivered dose' calculation and corresponding gamma tests. A comprehensive PDF QA report summarizing the results can also be downloaded. Results: We successfully improved a web app for a GPU-based QA tool that consists of logfile parcing, fluence map generation, CT image processing, GPU based MC dose calculation, gamma index calculation, and DVH calculation. The result is an IMRT and VMAT QA tool that conducts an independent dose calculation for a given treatment plan and delivery log file. The system takes both DICOM data and logfile data to compute plan dose and delivered dose respectively. Conclusion: We sucessfully improved a GPU-based MC QA tool to allow for logfile dose calculation. The high efficiency and accessibility will greatly facilitate IMRT and VMAT QA.« less

Python Radiative Transfer Emission code (PyRaTE): non-LTE spectral lines simulations

NASA Astrophysics Data System (ADS)

Tritsis, A.; Yorke, H.; Tassis, K.

2018-05-01

We describe PyRaTE, a new, non-local thermodynamic equilibrium (non-LTE) line radiative transfer code developed specifically for post-processing astrochemical simulations. Population densities are estimated using the escape probability method. When computing the escape probability, the optical depth is calculated towards all directions with density, molecular abundance, temperature and velocity variations all taken into account. A very easy-to-use interface, capable of importing data from simulations outputs performed with all major astrophysical codes, is also developed. The code is written in PYTHON using an "embarrassingly parallel" strategy and can handle all geometries and projection angles. We benchmark the code by comparing our results with those from RADEX (van der Tak et al. 2007) and against analytical solutions and present case studies using hydrochemical simulations. The code will be released for public use.

Effects of printing-induced interfaces on localized strain within 3D printed hydrogel structures.

PubMed

Christensen, Kyle; Davis, Brian; Jin, Yifei; Huang, Yong

2018-08-01

Additive manufacturing, or 3D printing, is a promising approach for the fabrication of biological structures for regenerative medicine applications using tissue-like materials such as hydrogels. Herein, inkjet printing is implemented as a model droplet-based 3D printing technology for which interfaces have been shown to form between printed lines within printed layers of hydrogel structures. Experimental samples with interfaces in two orientations are fabricated by inkjet printing and control samples with and without interfaces are fabricated by extrusion printing and casting, respectively. The formation of partial and full interfaces is modeled in terms of printing conditions and gelation parameters, and an approach to predicting the ratio of interfacial area to the total contact area between two adjacent lines is presented. Digital image correlation is used to determine strain distributions and identify regions of increased localized deformation for samples under uniaxial tension. Despite the presence of interfaces in inkjet-printed samples, strain distributions are found to be homogeneous regardless of interface orientation, which may be attributed to the multi-layer nature of samples. Conversely, single-layer extrusion-printed samples exhibit localized regions of increased deformation between printed lines, indicating delamination along interfaces. The effective stiffness, failure strength, and failure strain of inkjet-printed samples are found to be dependent on the orientation of interfaces within layers. Specifically, inkjet-printed samples in which tensile forces pull apart interfaces exhibit significantly decreased mechanical properties compared to cast samples. Copyright © 2018 Elsevier B.V. All rights reserved.

AITRAC: Augmented Interactive Transient Radiation Analysis by Computer. User's information manual

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1977-10-01

AITRAC is a program designed for on-line, interactive, DC, and transient analysis of electronic circuits. The program solves linear and nonlinear simultaneous equations which characterize the mathematical models used to predict circuit response. The program features 100 external node--200 branch capability; conversional, free-format input language; built-in junction, FET, MOS, and switch models; sparse matrix algorithm with extended-precision H matrix and T vector calculations, for fast and accurate execution; linear transconductances: beta, GM, MU, ZM; accurate and fast radiation effects analysis; special interface for user-defined equations; selective control of multiple outputs; graphical outputs in wide and narrow formats; and on-line parametermore » modification capability. The user describes the problem by entering the circuit topology and part parameters. The program then automatically generates and solves the circuit equations, providing the user with printed or plotted output. The circuit topology and/or part values may then be changed by the user, and a new analysis, requested. Circuit descriptions may be saved on disk files for storage and later use. The program contains built-in standard models for resistors, voltage and current sources, capacitors, inductors including mutual couplings, switches, junction diodes and transistors, FETS, and MOS devices. Nonstandard models may be constructed from standard models or by using the special equations interface. Time functions may be described by straight-line segments or by sine, damped sine, and exponential functions. 42 figures, 1 table. (RWR)« less

Mechanism of electromigration failure in Damascene processed copper interconnects

NASA Astrophysics Data System (ADS)

Michael, Nancy Lyn

2002-11-01

A major unresolved issue in Cu interconnect reliability is the interface role in the failure mechanism of real structures. The present study investigates failure in single-level damascene Cu interconnects with variations in interface condition, passivation and barrier, and linewidth. In the first phase, accelerated electromigration testing of 0.25mum Cu interconnects capped with SiN or SiCN, shows that lifetime and failure mode vary with capping layer. The first mode, seen primarily in SiN samples, is characterized by gradual resistance increase and extensive interface damage, believed to result from failure led by interface electromigration. The competing failure mode, found in SiCN capped samples, is characterized by abrupt resistance increase and localized voiding. The second phase fixes SiCN as the capping material and varies barrier material and line width. The three barrier materials, Ta, TaN, and Ta/TaN, produce similar lifetime statistics and failure is abrupt. Line width, however, does have a strong influence on failure time. The line width/grain size ratio ranged from 0.53 to 2.2 but does not correlate with mean time to failure (MTF). The strong dependence on interface fraction, combined with the conclusion from phase one that interface electromigration is not rate controlling, suggests another mechanism related to the interface is a controlling factor. The possibility that contamination and defects at the interface are key to this failure mode was investigated using electro-thermal fatigue (ETF). In ETF, where lines are simultaneously subjected to thermal cycling and constant current, damage caused by thermal stress is accelerated. Tests reveal that in 80 nm lines, transient failure occurs at times far below MTF in electromigration tests at higher temperatures. Failure found in ETF is clearly a result of damage growth due to thermal/mechanical stress rather than electromigration. At the stress levels created by the moderate ETF test conditions, the only place voids are likely to nucleate and grow is at pre-existing defects and impurities. In narrower lines, where smaller voids can cause catastrophic damage, defects have a greater effect on MTF. Results from this investigation suggest that impurities and defects in the Cu and at the interface, must be carefully controlled to make reliable narrow Cu interconnects.

Hydrogen interaction with ferrite/cementite interface: ab initio calculations and thermodynamics

NASA Astrophysics Data System (ADS)

Mirzoev, A. A.; Verkhovykh, A. V.; Okishev, K. Yu.; Mirzaev, D. A.

2018-02-01

The paper presents the results of ab initio modelling of the interaction of hydrogen atoms with ferrite/cementite interfaces in steels and thermodynamic assessment of the ability of interfaces to trap hydrogen atoms. Modelling was performed using the density functional theory with generalised gradient approximation (GGA'96), as implemented in WIEN2k package. An Isaichev-type orientation relationship between the two phases was accepted, with a habit plane (101)c ∥ (112)α. The supercell contained 64 atoms (56 Fe and 8 C). The calculated formation energies of ferrite/cementite interface were 0.594 J/m2. The calculated trapping energy at cementite interstitial was 0.18 eV, and at the ferrite/cementite interface - 0.30 eV. Considering calculated zero-point energy, the trapping energies at cementite interstitial and ferrite/cementite interface become 0.26 eV and 0.39 eV, respectively. The values are close to other researchers' data. These results were used to construct a thermodynamic description of ferrite/cementite interface-hydrogen interaction. Absorption calculations using the obtained trapping energy values showed that even thin lamellar ferrite/cementite mixture with an interlamellar spacing smaller than 0.1 μm has noticeable hydrogen trapping ability at a temperature below 400 K.

Bond strength and interface energy between Pd membranes and TiAl supports

NASA Astrophysics Data System (ADS)

Gong, H. R.; He, Y. H.; Huang, B. Y.

2008-09-01

Intermetallic TiAl alloy is proposed as a promising support for Pd membranes. First principles calculations reveal that coherent Pd/TiAl interfaces possess high values of bond strengths. Calculations also show that Ti-terminated (100) Pd/(100) TiAl and (110) Pd/(110) TiAl interfaces are energetically favorable with negative interface energies of about -3.1 J/m2, and that the bond strengths of Pd-Ti are bigger than those of Pd-Al. In addition, densities of states calculations suggest that a stronger chemical bonding is formed in the Pd/TiAl interface than corresponding Pd or TiAl bulks, which agrees well with similar experimental observations in literature.

Inexpensive Eddy-Current Standard

NASA Technical Reports Server (NTRS)

Berry, Robert F., Jr.

1985-01-01

Radial crack replicas serve as evaluation standards. Technique entails intimately joining two pieces of appropriate aluminum alloy stock and centering drilled hole through and along interface. Bore surface of hole presents two vertical stock interface lines 180 degrees apart. These lines serve as radial crack defect replicas during eddy-current technique setup and verification.

Lattice structures and electronic properties of MO/MoSe2 interface from first-principles calculations

NASA Astrophysics Data System (ADS)

Zhang, Yu; Tang, Fu-Ling; Xue, Hong-Tao; Lu, Wen-Jiang; Liu, Jiang-Fei; Huang, Min

2015-02-01

Using first-principles plane-wave calculations within density functional theory, we theoretically studied the atomic structure, bonding energy and electronic properties of the perfect Mo (110)/MoSe2 (100) interface with a lattice mismatch less than 4.2%. Compared with the perfect structure, the interface is somewhat relaxed, and its atomic positions and bond lengths change slightly. The calculated interface bonding energy is about -1.2 J/m2, indicating that this interface is very stable. The MoSe2 layer on the interface has some interface states near the Fermi level, the interface states are mainly caused by Mo 4d orbitals, while the Se atom almost have no contribution. On the interface, Mo-5s and Se-4p orbitals hybridize at about -6.5 to -5.0 eV, and Mo-4d and Se-4p orbitals hybridize at about -5.0 to -1.0 eV. These hybridizations greatly improve the bonding ability of Mo and Se atom in the interface. By Bader charge analysis, we find electron redistribution near the interface which promotes the bonding of the Mo and MoSe2 layer.

The investigation of contact line effect on nanosized droplet wetting behavior with solid temperature condition

NASA Astrophysics Data System (ADS)

Haegon, Lee; Joonsang, Lee

2017-11-01

In many multi-phase fluidic systems, there are essentially contact interfaces including liquid-vapor, liquid-solid, and solid-vapor phase. There is also a contact line where these three interfaces meet. The existence of these interfaces and contact lines has a considerable impact on the nanoscale droplet wetting behavior. However, recent studies have shown that Young's equation does not accurately represent this behavior at the nanoscale. It also emphasized the importance of the contact line effect.Therefore, We performed molecular dynamics simulation to imitate the behavior of nanoscale droplets with solid temperature condition. And we find the effect of solid temperature on the contact line motion. Furthermore, We figure out the effect of contact line force on the wetting behavior of droplet according to the different solid temperature condition. With solid temperature condition variation, the magnitude of contact line friction decreases significantly. We also divide contact line force by effect of bulk liquid, interfacial tension, and solid surface. This work was also supported by the National Research Foundation of Korea (NRF) Grant funded by the Korean Government (MSIP) (No. 2015R1A5A1037668) and BrainKorea21plus.

A versatile program for the calculation of linear accelerator room shielding.

PubMed

Hassan, Zeinab El-Taher; Farag, Nehad M; Elshemey, Wael M

2018-03-22

This work aims at designing a computer program to calculate the necessary amount of shielding for a given or proposed linear accelerator room design in radiotherapy. The program (Shield Calculation in Radiotherapy, SCR) has been developed using Microsoft Visual Basic. It applies the treatment room shielding calculations of NCRP report no. 151 to calculate proper shielding thicknesses for a given linear accelerator treatment room design. The program is composed of six main user-friendly interfaces. The first enables the user to upload their choice of treatment room design and to measure the distances required for shielding calculations. The second interface enables the user to calculate the primary barrier thickness in case of three-dimensional conventional radiotherapy (3D-CRT), intensity modulated radiotherapy (IMRT) and total body irradiation (TBI). The third interface calculates the required secondary barrier thickness due to both scattered and leakage radiation. The fourth and fifth interfaces provide a means to calculate the photon dose equivalent for low and high energy radiation, respectively, in door and maze areas. The sixth interface enables the user to calculate the skyshine radiation for photons and neutrons. The SCR program has been successfully validated, precisely reproducing all of the calculated examples presented in NCRP report no. 151 in a simple and fast manner. Moreover, it easily performed the same calculations for a test design that was also calculated manually, and produced the same results. The program includes a new and important feature that is the ability to calculate required treatment room thickness in case of IMRT and TBI. It is characterised by simplicity, precision, data saving, printing and retrieval, in addition to providing a means for uploading and testing any proposed treatment room shielding design. The SCR program provides comprehensive, simple, fast and accurate room shielding calculations in radiotherapy.

Interface For Fault-Tolerant Control System

NASA Technical Reports Server (NTRS)

Shaver, Charles; Williamson, Michael

1989-01-01

Interface unit and controller emulator developed for research on electronic helicopter-flight-control systems equipped with artificial intelligence. Interface unit interrupt-driven system designed to link microprocessor-based, quadruply-redundant, asynchronous, ultra-reliable, fault-tolerant control system (controller) with electronic servocontrol unit that controls set of hydraulic actuators. Receives digital feedforward messages from, and transmits digital feedback messages to, controller through differential signal lines or fiber-optic cables (thus far only differential signal lines have been used). Analog signals transmitted to and from servocontrol unit via coaxial cables.

Surface evolution in bare bamboo-type metal lines under diffusion and electric field effects

NASA Astrophysics Data System (ADS)

Averbuch, Amir; Israeli, Moshe; Nathan, Menachem; Ravve, Igor

2003-07-01

Irregularities such as voids and cracks often occur in bamboo-type metal lines of microelectronic interconnects. They increase the resistance of the circuits, and may even lead to a fatal failure. In this work, we analyze numerically the electromigration of an unpassivated bamboo-type line with pre-existing irregularities in its top surface (also called a grain-void interface). The bamboo line is subjected to surface diffusion forces and external electric fields. Under these forces, initial defects may either heal or become worse. The grain-void interface is considered to be one-dimensional, and the physical formulation of an electromigration and diffusion model results in two coupled, fourth order, one-dimensional time-dependent PDEs, with the boundary conditions imposed at the electrode points and at the triple point, which belongs to two neighboring grains and the void. These equations are discretized by finite differences on a regular grid in space, and by a Runge-Kutta integration scheme in time, and solved simultaneously with a static Laplace equation describing the voltage distribution throughout each grain, when the substrate conductivity is neglected. Since the voltage distribution is required only along an interface line, the two-dimensional discretization of the grain interior is not needed, and the static problem is solved by the boundary element method at each time step. The motion of the interface line is studied for different ratios between diffusion and electric field forces, and for different initial configurations of the grain-void interface. We study plain and tilted contour lines, considering positive and negative tilts with respect to the external electric field, a stepped contour with field lines entering or exiting the 'step', and a number of modifications of the classical Mullins problem of thermal grooving. We also consider a two-grain Mullins problem with a normal and tilted boundary between the grains, examining positive and negative tilts.

Adaptive control of interface by temperature and interface profile feedback in transparent multi-zone crystal growth furnace

NASA Technical Reports Server (NTRS)

Batur, Celal

1991-01-01

The objective of this research is to control the dynamics of multizone programmable crystal growth furnaces. Due to the inevitable heat exchange among different heating zones and the transient nature of the process, the dynamics of multizone furnaces is time varying, distributed, and therefore complex in nature. Electrical power to heating zones and the translational speed of the ampoule are employed as inputs to control the dynamics. Structural properties of the crystal is the ultimate aim of this adaptive control system. These properties can be monitored in different ways. Following an order of complexity, these may include: (1) on line measurement of the material optical properties such as the refractive index of crystal; (2) on line x-ray imaging of the interface topology; (3) on line optical quantification of the interface profile such as the determination of concavity or convexity of the interface shape; and (4) on line temperature measurement at points closest to the material such as measurements of the ampoule's outside and inside surface temperatures. The research performed makes use of the temperature and optical measurements, specified in (3) and (4) as the outputs of furnace dynamics. However, if the instrumentation is available, the proposed control methodology can be extended to the measurements listed in (1) and (2).

Iterative User Interface Design for Automated Sequential Organ Failure Assessment Score Calculator in Sepsis Detection

PubMed Central

Herasevich, Vitaly

2017-01-01

Background The new sepsis definition has increased the need for frequent sequential organ failure assessment (SOFA) score recalculation and the clerical burden of information retrieval makes this score ideal for automated calculation. Objective The aim of this study was to (1) estimate the clerical workload of manual SOFA score calculation through a time-motion analysis and (2) describe a user-centered design process for an electronic medical record (EMR) integrated, automated SOFA score calculator with subsequent usability evaluation study. Methods First, we performed a time-motion analysis by recording time-to-task-completion for the manual calculation of 35 baseline and 35 current SOFA scores by 14 internal medicine residents over a 2-month period. Next, we used an agile development process to create a user interface for a previously developed automated SOFA score calculator. The final user interface usability was evaluated by clinician end users with the Computer Systems Usability Questionnaire. Results The overall mean (standard deviation, SD) time-to-complete manual SOFA score calculation time was 61.6 s (33). Among the 24% (12/50) usability survey respondents, our user-centered user interface design process resulted in >75% favorability of survey items in the domains of system usability, information quality, and interface quality. Conclusions Early stakeholder engagement in our agile design process resulted in a user interface for an automated SOFA score calculator that reduced clinician workload and met clinicians’ needs at the point of care. Emerging interoperable platforms may facilitate dissemination of similarly useful clinical score calculators and decision support algorithms as “apps.” A user-centered design process and usability evaluation should be considered during creation of these tools. PMID:28526675

Iterative User Interface Design for Automated Sequential Organ Failure Assessment Score Calculator in Sepsis Detection.

PubMed

Aakre, Christopher Ansel; Kitson, Jaben E; Li, Man; Herasevich, Vitaly

2017-05-18

The new sepsis definition has increased the need for frequent sequential organ failure assessment (SOFA) score recalculation and the clerical burden of information retrieval makes this score ideal for automated calculation. The aim of this study was to (1) estimate the clerical workload of manual SOFA score calculation through a time-motion analysis and (2) describe a user-centered design process for an electronic medical record (EMR) integrated, automated SOFA score calculator with subsequent usability evaluation study. First, we performed a time-motion analysis by recording time-to-task-completion for the manual calculation of 35 baseline and 35 current SOFA scores by 14 internal medicine residents over a 2-month period. Next, we used an agile development process to create a user interface for a previously developed automated SOFA score calculator. The final user interface usability was evaluated by clinician end users with the Computer Systems Usability Questionnaire. The overall mean (standard deviation, SD) time-to-complete manual SOFA score calculation time was 61.6 s (33). Among the 24% (12/50) usability survey respondents, our user-centered user interface design process resulted in >75% favorability of survey items in the domains of system usability, information quality, and interface quality. Early stakeholder engagement in our agile design process resulted in a user interface for an automated SOFA score calculator that reduced clinician workload and met clinicians' needs at the point of care. Emerging interoperable platforms may facilitate dissemination of similarly useful clinical score calculators and decision support algorithms as "apps." A user-centered design process and usability evaluation should be considered during creation of these tools. ©Christopher Ansel Aakre, Jaben E Kitson, Man Li, Vitaly Herasevich. Originally published in JMIR Human Factors (http://humanfactors.jmir.org), 18.05.2017.

On the inclusion of alkanes into the monolayer of aliphatic alcohols at the water/alkane vapor interface: a quantum chemical approach.

PubMed

Vysotsky, Yuri B; Fomina, Elena S; Belyaeva, Elena A; Fainerman, Valentin B; Vollhardt, Dieter

2013-02-14

In the framework of the quantum chemical semiempirical PM3 method thermodynamic and structural parameters of the formation and clusterization of aliphatic alcohols C(n)H(2n+1)OH (n(OH) = 8-16) at 298 K at the water/alkane vapor C(n)H(2n+2), (n(CH(3)) = 6-16) interface were calculated. The dependencies of enthalpy, entropy and Gibbs' energy of clusterization per one monomer molecule of 2D films on the alkyl chain length of corresponding alcohols and alkanes, the molar fraction of alkanes in the monolayers and the immersion degree of alcohol molecules into the water phase were shown to be linear or stepwise. The threshold of spontaneous clusterization of aliphatic alcohols at the water/alkane vapor interface was 10-11 carbon atoms at 298 K which is in line with experimental data at the air/water interface. It is shown that the presence of alkane vapor does not influence the process of alcohol monolayer formation. The structure of these monolayers is analogous to those obtained at the air/water interface in agreement with experimental data. The inclusion of alkane molecules into the amphiphilic monolayer at the water/alkane vapor interface is possible for amphiphiles with the spontaneous clusterization threshold at the air/water interface (n(s)(0)) of at least 16 methylene units in the alkyl chain, and it does not depend on the molar fraction of alkanes in the corresponding monolayer. The inclusion of alkanes from the vapor phase into the amphiphilic monolayer also requires that the difference between the alkyl chain lengths of alcohols and alkanes is not larger than n(s)(0) - 15 and n(s)(0) - 14 for the 2D film 1 and 2D film 2, respectively.

Density functional theory calculations of biomolecules adsorption on phosphorene for biomedical applications

NASA Astrophysics Data System (ADS)

Rubio-Pereda, Pamela; H. Cocoletzi, Gregorio

2018-01-01

Recent experimental studies have found that phosphorene, the two-dimensional counterpart of black phosphorus, is more biological-friendly, in comparison with graphene, for the design of bio-integrated electronics based devices for biomedical applications. Following this research line, we theoretically investigate by first principle calculations, accounting for van der Waals effects, the interactions between phosphorene and typical amino acids (nonpolar, aromatic, positively charged and negatively charged). Testing different possible molecular orientations adsorption calculations have been done. Structural analysis, Löwdin electron population analysis and the study of the hydrophobic effect upon adsorption orientation were carried out in order to reveal the nature of the composite system interactions. Results show that amino acid molecules physisorb, mediated by an electron transfer process, on the phosphorene surface with a minimum disruption of their structure. Furthermore, the hydrophilic nature of phosphorene dictates the more energetically preferred adsorbed amino acid orientation. Ultimately, the nature of these interactions manifests the biological-friendly characteristic of phosphorene and its potential to be used as part of bioinorganic interfaces.

A theoretical and practical clarification on the calculation of reflection loss for microwave absorbing materials

NASA Astrophysics Data System (ADS)

Liu, Ying; Zhao, Kun; Drew, Michael G. B.; Liu, Yue

2018-01-01

Reflection loss is usually calculated and reported as a function of the thickness of microwave absorption material. However, misleading results are often obtained since the principles imbedded in the popular methods contradict the fundamental facts that electromagnetic waves cannot be reflected in a uniform material except when there is an interface and that there are important differences between the concepts of characteristic impedance and input impedance. In this paper, these inconsistencies have been analyzed theoretically and corrections provided. The problems with the calculations indicate a gap between the background knowledge of material scientists and microwave engineers and for that reason a concise review of transmission line theory is provided along with the mathematical background needed for a deeper understanding of the theory of reflection loss. The expressions of gradient, divergence, Laplacian, and curl operators in a general orthogonal coordinate system have been presented including the concept of reciprocal vectors. Gauss's and Stokes's theorems have been related to Green's theorem in a novel way.

GOssTo: a stand-alone application and a web tool for calculating semantic similarities on the Gene Ontology.

PubMed

Caniza, Horacio; Romero, Alfonso E; Heron, Samuel; Yang, Haixuan; Devoto, Alessandra; Frasca, Marco; Mesiti, Marco; Valentini, Giorgio; Paccanaro, Alberto

2014-08-01

We present GOssTo, the Gene Ontology semantic similarity Tool, a user-friendly software system for calculating semantic similarities between gene products according to the Gene Ontology. GOssTo is bundled with six semantic similarity measures, including both term- and graph-based measures, and has extension capabilities to allow the user to add new similarities. Importantly, for any measure, GOssTo can also calculate the Random Walk Contribution that has been shown to greatly improve the accuracy of similarity measures. GOssTo is very fast, easy to use, and it allows the calculation of similarities on a genomic scale in a few minutes on a regular desktop machine. alberto@cs.rhul.ac.uk GOssTo is available both as a stand-alone application running on GNU/Linux, Windows and MacOS from www.paccanarolab.org/gossto and as a web application from www.paccanarolab.org/gosstoweb. The stand-alone application features a simple and concise command line interface for easy integration into high-throughput data processing pipelines. © The Author 2014. Published by Oxford University Press.

Forces between a rigid probe particle and a liquid interface. II. The general case.

PubMed

Dagastine, R R; White, L R

2002-03-15

The semianalytic theory developed previously (Chan, D. Y. C., Dagastine, R. R., and White, L. R., J. Colloid Interface Sci. 236, 141 (2001)) to predict the force curve of an AFM measurement at a liquid interface using a colloidal probe has been expanded to incorporate a general force law with both attractive and repulsive forces. Expressions for the gradient of the force curve are developed to calculate the point at which the probe particle on the cantilever will spontaneously jump in toward the liquid interface. The calculation of the jump instability is reduced to a straightforward embroidery of the simple algorithms presented in Chan et al. In a variety of sample calculations using force laws including van der Waals, electrostatic, and hydrophobic forces for both oil/water and bubble/water interfaces, we have duplicated the general behaviors observed in several AFM investigations at liquid interfaces. The behavior of the drop as a Hookean spring and the numerical difficulties of a full numerical calculation of F(deltaX) are also discussed.

On the Mixing of Single and Opposed Rows of Jets With a Confined Crossflow

NASA Technical Reports Server (NTRS)

Holdeman, James D.; Clisset, James R.; Moder, Jeffrey P.; Lear, William E.

2006-01-01

The primary objectives of this study were 1) to demonstrate that contour plots could be made using the data interface in the NASA GRC jet-in-crossflow (JIC) spreadsheet, and 2) to investigate the suitability of using superposition for the case of opposed rows of jets with their centerlines in-line. The current report is similar to NASA/TM-2005-213137 but the "basic" effects of a confined JIC that are shown in profile plots there are shown as contour plots in this report, and profile plots for opposed rows of aligned jets are presented here using both symmetry and superposition models. Although superposition was found to be suitable for most cases of opposed rows of jets with jet centerlines in-line, the calculation procedure in the JIC spreadsheet was not changed and it still uses the symmetry method for this case, as did all previous publications of the NASA empirical model.

Interpretation of the prominence differential emissions measure for 3 geometries

NASA Technical Reports Server (NTRS)

Schmahl, E. J.; Orrall, F. Q.

1986-01-01

Researchers have used prominence extreme ultraviolet line intensities observed from Skylab to derive the differential emission measure Q(T) in the prominence-corona (PC) interface from 3 x 10,000 to 3 times 1 million K, including the effects of Lyman Continuum absorption. Using lines both shortward and longward of the Lyman limit, researchers have estimated the importance of absorption as function of temperature. The magnitude of the absorption, as well as its rate of increase as a function of temperature, place limits on the thread scales and the character of the interfilar medium. Researchers have calculated models based on three assumed geometries: (1) threads with hot sheaths and cool cores; (2) isothermal threads; and (3) threads with longitudinal temperature gradients along the magnetic field. Comparison of the absorption computed from these models with the observed absorption in prominences shows that none of the geometries is totally satisfactory.

Curvature capillary migration of microspheres.

PubMed

Sharifi-Mood, Nima; Liu, Iris B; Stebe, Kathleen J

2015-09-14

We address the question: how does capillarity propel microspheres along curvature gradients? For a particle on a fluid interface, there are two conditions that can apply at the three phase contact line: either the contact line adopts an equilibrium contact angle, or it can be pinned by kinetic trapping, e.g. at chemical heterogeneities, asperities, or other pinning sites on the particle surface. We formulate the curvature capillary energy for both scenarios for particles smaller than the capillary length and far from any pinning boundaries. The scale and range of the distortion made by the particle are set by the particle radius; we use singular perturbation methods to find the distortions and to rigorously evaluate the associated capillary energies. For particles with equilibrium contact angles, contrary to the literature, we find that the capillary energy is negligible, with the first contribution bounded to fourth order in the product of the particle radius and the deviatoric curvature of the host interface. For pinned contact lines, we find curvature capillary energies that are finite, with a functional form investigated previously by us for disks and microcylinders on curved interfaces. In experiments, we show microspheres migrate along deterministic trajectories toward regions of maximum deviatoric curvature with curvature capillary energies ranging from 6 × 10(3)-5 × 10(4)kBT. These data agree with the curvature capillary energy for the case of pinned contact lines. The underlying physics of this migration is a coupling of the interface deviatoric curvature with the quadrupolar mode of nanometric disturbances in the interface owing to the particle's contact line undulations. This work is an example of the major implications of nanometric roughness and contact line pinning for colloidal dynamics.

Optimization of Monte Carlo dose calculations: The interface problem

NASA Astrophysics Data System (ADS)

Soudentas, Edward

1998-05-01

High energy photon beams are widely used for radiation treatment of deep-seated tumors. The human body contains many types of interfaces between dissimilar materials that affect dose distribution in radiation therapy. Experimentally, significant radiation dose perturbations has been observed at such interfaces. The EGS4 Monte Carlo code was used to calculate dose perturbations at boundaries between dissimilar materials (such as bone/water) for 60Co and 6 MeV linear accelerator beams using a UNIX workstation. A simple test of the reliability of a random number generator was also developed. A systematic study of the adjustable parameters in EGS4 was performed in order to minimize calculational artifacts at boundaries. Calculations of dose perturbations at boundaries between different materials showed that there is a 12% increase in dose at water/bone interface, and a 44% increase in dose at water/copper interface. with the increase mainly due to electrons produced in water and backscattered from the high atomic number material. The dependence of the dose increase on the atomic number was also investigated. The clinically important case of using two parallel opposed beams for radiation therapy was investigated where increased doses at boundaries has been observed. The Monte Carlo calculations can provide accurate dosimetry data under conditions of electronic non-equilibrium at tissue interfaces.

The impact of metal line reflections on through-wafer TPA SEE testing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khachatrian, Ani; Roche, Nicolas J-H.; Dodds, Nathaniel A.

2015-12-17

Charge-collection experiments and simulations designed to quantify the effects of reflections from metallization during through-wafer TPA testing are presented. The results reveal a strong dependence on metal line width and metal line position inside the SiO 2 overlayer. The charge-collection enhancement is largest for the widest metal lines and the metal lines closest to the Si/SiO 2 interface. The charge-collection enhancement is also dependent on incident laser pulse energy, an effect that is a consequence of higher-order optical nonlinearities induced by the ultrashort optical pulses. However, for the lines further away from the Si/SiO 2 interface, variations in laser pulsemore » energies affect the charge-collection enhancement to a lesser degree. Z-scan measurements reveal that the peak charge collection occurs when the axial position of the laser focal point is inside the Si substrate. There is a downward trend in peak collected-charge enhancement with the increase in laser pulse energies for the metal lines further away from the Si/SiO 2 interface. Metallization enhances the collected charge by same amount regardless of the applied bias voltage. In conclusion, for thinner metal lines and laser pulse energies lower than 1 nJ, the collected charge enhancement due to metallization is negligible.« less

Surface tension and long range corrections of cylindrical interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bourasseau, E.; Malfreyt, P.; Ghoufi, A., E-mail: aziz.ghoufi@univ-rennes1.fr

2015-12-21

The calculation of the surface tension of curved interfaces has been deeply investigated from molecular simulation during this last past decade. Recently, the thermodynamic Test-Area (TA) approach has been extended to the calculation of surface tension of curved interfaces. In the case of the cylindrical vapour-liquid interfaces of water and Lennard-Jones fluids, it was shown that the surface tension was independent of the curvature of the interface. In addition, the surface tension of the cylindrical interface is higher than that of the planar interface. Molecular simulations of cylindrical interfaces have been so far performed (i) by using a shifted potential,more » (ii) by means of large cutoff without periodic boundary conditions, or (iii) by ignoring the long range corrections to the surface tension due to the difficulty to estimate them. Indeed, unlike the planar interfaces there are no available operational expressions to consider the tail corrections to the surface tension of cylindrical interfaces. We propose here to develop the long range corrections of the surface tension for cylindrical interfaces by using the non-exponential TA (TA2) method. We also extend the formulation of the Mecke-Winkelmann corrections initially developed for planar surfaces to cylindrical interfaces. We complete this study by the calculation of the surface tension of cylindrical surfaces of liquid tin and copper using the embedded atom model potentials.« less

Gnuastro: GNU Astronomy Utilities

NASA Astrophysics Data System (ADS)

Akhlaghi, Mohammad

2018-01-01

Gnuastro (GNU Astronomy Utilities) manipulates and analyzes astronomical data. It is an official GNU package of a large collection of programs and C/C++ library functions. Command-line programs perform arithmetic operations on images, convert FITS images to common types like JPG or PDF, convolve an image with a given kernel or matching of kernels, perform cosmological calculations, crop parts of large images (possibly in multiple files), manipulate FITS extensions and keywords, and perform statistical operations. In addition, it contains programs to make catalogs from detection maps, add noise, make mock profiles with a variety of radial functions using monte-carlo integration for their centers, match catalogs, and detect objects in an image among many other operations. The command-line programs share the same basic command-line user interface for the comfort of both the users and developers. Gnuastro is written to comply fully with the GNU coding standards and integrates well with all Unix-like operating systems. This enables astronomers to expect a fully familiar experience in the source code, building, installing and command-line user interaction that they have seen in all the other GNU software that they use. Gnuastro's extensive library is included for users who want to build their own unique programs.

A thermodynamic model to predict electron mobility in superfluid helium.

PubMed

Aitken, Frédéric; Volino, Ferdinand; Mendoza-Luna, Luis Guillermo; Haeften, Klaus von; Eloranta, Jussi

2017-06-21

Electron mobility in superfluid helium is modeled between 0.1 and 2.2 K by a van der Waals-type thermodynamic equation of state, which relates the free volume of solvated electrons to temperature, density, and phase dependent internal pressure. The model is first calibrated against known electron mobility reference data along the saturated vapor pressure line and then validated to reproduce the existing mobility literature values as a function of pressure and temperature with at least 10% accuracy. Four different electron mobility regimes are identified: (1) Landau critical velocity limit (T ≈ 0), (2) mobility limited by thermal phonons (T < 0.6 K), (3) thermal phonon and discrete roton scattering ("roton gas") limited mobility (0.6 K < T < 1.2 K), and (4) the viscous liquid ("roton continuum") limit (T > 1.2 K) where the ion solvation structure directly determines the mobility. In the latter regime, the Stokes equation can be used to estimate the hydrodynamic radius of the solvated electron based on its mobility and fluid viscosity. To account for the non-continuum behavior appearing below 1.2 K, the temperature and density dependent Millikan-Cunningham factor is introduced. The hydrodynamic electron bubble radii predicted by the present model appear generally larger than the solvation cavity interface barycenter values obtained from density functional theory (DFT) calculations. Based on the classical Stokes law, this difference can arise from the variation of viscosity and flow characteristics around the electron. The calculated DFT liquid density profiles show distinct oscillations at the vacuum/liquid interface, which increase the interface rigidity.

Electronics design of the airborne stabilized platform attitude acquisition module

NASA Astrophysics Data System (ADS)

Xu, Jiang; Wei, Guiling; Cheng, Yong; Li, Baolin; Bu, Hongyi; Wang, Hao; Zhang, Zhanwei; Li, Xingni

2014-02-01

We present an attitude acquisition module electronics design for the airborne stabilized platform. The design scheme, which is based on Integrated MEMS sensor ADIS16405, develops the attitude information processing algorithms and the hardware circuit. The hardware circuits with a small volume of only 44.9 x 43.6 x 24.6 mm3, has the characteristics of lightweight, modularization and digitalization. The interface design of the PC software uses the combination plane chart with track line to receive the attitude information and display. Attitude calculation uses the Kalman filtering algorithm to improve the measurement accuracy of the module in the dynamic environment.

MELTS_Excel: A Microsoft Excel-based MELTS interface for research and teaching of magma properties and evolution

NASA Astrophysics Data System (ADS)

Gualda, Guilherme A. R.; Ghiorso, Mark S.

2015-01-01

thermodynamic modeling software MELTS is a powerful tool for investigating crystallization and melting in natural magmatic systems. Rhyolite-MELTS is a recalibration of MELTS that better captures the evolution of silicic magmas in the upper crust. The current interface of rhyolite-MELTS, while flexible, can be somewhat cumbersome for the novice. We present a new interface that uses web services consumed by a VBA backend in Microsoft Excel©. The interface is contained within a macro-enabled workbook, where the user can insert the model input information and initiate computations that are executed on a central server at OFM Research. Results of simple calculations are shown immediately within the interface itself. It is also possible to combine a sequence of calculations into an evolutionary path; the user can input starting and ending temperatures and pressures, temperature and pressure steps, and the prevailing oxidation conditions. The program shows partial updates at every step of the computations; at the conclusion of the calculations, a series of data sheets and diagrams are created in a separate workbook, which can be saved independently of the interface. Additionally, the user can specify a grid of temperatures and pressures and calculate a phase diagram showing the conditions at which different phases are present. The interface can be used to apply the rhyolite-MELTS geobarometer. We demonstrate applications of the interface using an example early-erupted Bishop Tuff composition. The interface is simple to use and flexible, but it requires an internet connection. The interface is distributed for free from http://melts.ofm-research.org.

Out-of-Equilibrium Dynamics of Colloidal Particles at Interfaces

NASA Astrophysics Data System (ADS)

Wang, Anna

It is widely assumed that when colloidal particles adsorb to a fluid-fluid interface, they reach equilibrium rapidly. Recently, however, Kaz et al. [Nature Materials, 11, 138-142 (2012)] found that a variety of functionalised latex microspheres breaching an aqueous phase-oil interface relax logarithmically with time toward equilibrium. The relaxation is so slow that the time projected for the particles to reach the equilibrium contact angle of 110° is months--far longer than typical experimental timescales. In this thesis, we seek to understand the out-of-equilibrium behaviour of particles near interfaces. Because contact line pinning is likely an extra source of dissipation at interfaces, we start with experiments to elucidate the origins of contact-line pinning and find that polymer hairs on aqueous dispersed polymer particles strongly pin the contact-line. For particles without polymer hairs, nanoscale surface roughness can also pin the contact-line, though with a lower energy. We then extend our digital holography capabilities to track non-spherical particles. We demonstrate that we can track the centre-of-mass of a colloidal spherocylinder to a precision of 35 nm in all three dimensions and its orientation to a precision of 1.5°. Furthermore, the measured translational and rotational diffusion coefficients for the spherocylinders agree with hydrodynamic predictions to within 0.3%. This new functionality enables us to track colloidal ellipsoids and spherocylinders as they breach interfaces. By comparing the adsorption trajectories of the non-spherical particles to what is predicted from energy minimisation, we learn that contact-line pinning affects not just the timescales of breaching, but also the pathway to equilibrium. In fact, a particle's path to equilibrium can have complications even before the particle breaches the interface. Some particles are attracted to the interface, but stay within a few nanometers without ever breaching. We refer to this binding-mode as 'non-capillary binding', and we investigate when this binding mode is present, what causes it, and how interparticle interactions depend on the binding mode. The last few chapters in this thesis are extensions of ideas developed in the first part. We track the run and tumble of E.coli to demonstrate the potential of digital holographic microscopy as an imaging tool for active particles. Taking all of the particle-interface literature into account, we also outline some simple design principles for making particle-stabilised Pickering emulsions.

A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface

NASA Astrophysics Data System (ADS)

Wu, Kongping; Liao, Meiyong; Sang, Liwen; Liu, Jiangwei; Imura, Masataka; Ye, Haitao; Koide, Yasuo

2018-04-01

Tailoring the electronic states of the dielectric oxide/diamond interface is critical to the development of next generation semiconductor devices like high-power high-frequency field-effect transistors. In this work, we investigate the electronic states of the TiO2/diamond 2 × 1-(100) interface by using first principles total energy calculations. Based on the calculation of the chemical potentials for the TiO2/diamond interface, it is observed that the hetero-interfaces with the C-OTi configuration or with two O vacancies are the most energetically favorable structures under the O-rich condition and under Ti-rich condition, respectively. The band structure and density of states of both TiO2/diamond and TiO2/H-diamond hetero-structures are calculated. It is revealed that there are considerable interface states at the interface of the anatase TiO2/diamond hetero-structure. By introducing H on the diamond surface, the interface states are significantly suppressed. A type-II alignment band structure is disclosed at the interface of the TiO2/diamond hetero-structure. The valence band offset increases from 0.6 to 1.7 eV when H is introduced at the TiO2/diamond interface.

Method for bonding a transmission line to a downhole tool

DOEpatents

Hall, David R.; Fox, Joe

2007-11-06

An apparatus for bonding a transmission line to the central bore of a downhole tool includes a pre-formed interface for bonding a transmission line to the inside diameter of a downhole tool. The pre-formed interface includes a first surface that substantially conforms to the outside contour of a transmission line and a second surface that substantially conforms to the inside diameter of a downhole tool. In another aspect of the invention, a method for bonding a transmission line to the inside diameter of a downhole tool includes positioning a transmission line near the inside wall of a downhole tool and placing a mold near the transmission line and the inside wall. The method further includes injecting a bonding material into the mold and curing the bonding material such that the bonding material bonds the transmission line to the inside wall.

Numerical Simulation of Dynamic Contact Angles and Contact Lines in Multiphase Flows using Level Set Method

NASA Astrophysics Data System (ADS)

Pendota, Premchand

Many physical phenomena and industrial applications involve multiphase fluid flows and hence it is of high importance to be able to simulate various aspects of these flows accurately. The Dynamic Contact Angles (DCA) and the contact lines at the wall boundaries are a couple of such important aspects. In the past few decades, many mathematical models were developed for predicting the contact angles of the inter-face with the wall boundary under various flow conditions. These models are used to incorporate the physics of DCA and contact line motion in numerical simulations using various interface capturing/tracking techniques. In the current thesis, a simple approach to incorporate the static and dynamic contact angle boundary conditions using the level set method is developed and implemented in multiphase CFD codes, LIT (Level set Interface Tracking) (Herrmann (2008)) and NGA (flow solver) (Desjardins et al (2008)). Various DCA models and associated boundary conditions are reviewed. In addition, numerical aspects such as the occurrence of a stress singularity at the contact lines and grid convergence of macroscopic interface shape are dealt with in the context of the level set approach.

Effect of surface tension anisotropy on cellular morphologies

NASA Technical Reports Server (NTRS)

Mcfadden, G. B.; Coriell, S. R.; Sekerka, R. F.

1988-01-01

A three-dimensional weakly nonlinear analysis for conditions near the onset of instability at the crystal-melt interface was carried out to second order, taking into account the effects of latent heat generation and surface-tension anisotropy of the crystal-melt interface; particular consideration was given to the growth of a cubic crystal in the 001-, 011-, and 111-line directions. Numerical calculations by McFadden et al. (1987), performed for an aluminum-chromium alloy with the assumption of a linear temperature field and an isotropic surface tension, showed that only hexagonal nodes (and not hexagonal cells) occurred near the onset of instability. The results of the present analysis indicate that the nonlinear temperature field (which occurs when thermal conductivities of the crystal and the melt are different and/or the latent heat effects are not negligible) can modify this result and, for certain alloys and processing conditions, can cause the occurrence of hexagonal cells near the onset of instability.

Manipulating the dipole layer of polar organic molecules on metal surfaces via different charge-transfer channels

NASA Astrophysics Data System (ADS)

Lin, Meng-Kai; Nakayama, Yasuo; Zhuang, Ying-Jie; Wang, Chin-Yung; Pi, Tun-Wen; Ishii, Hisao; Tang, S.-J.

The key properties of organic films such as energy level alignment (ELA), work functions, and injection barriers are closely linked to this dipole layer. Using angle resolved photoemission spectroscopy (ARPES), we systemically investigate the coverage-dependent work functions and spectra line shapes of occupied molecular orbital states of a polar molecule, chloroaluminium phthalocyanine (ClAlPc), grown on Ag(111) to show that the orientations of the first ClAlPc layer can be manipulated via the molecule deposition rate and post annealing, causing ELA at organic-metal interface to differ for about 0.3 eV between Cl-up and Cl-down configuration. Moreover, by comparing the experimental results with the calculations based on both gas-phase model and realistic model of ClAlPc on Ag(111) , we evidence that the different orientations of ClAlPc dipole layers lead to different charge-transfer channels between ClAlPc and Ag, a key factor that controls the ELA at organic-metal interface.

Software Transition Project Retrospectives and the Application of SEL Effort Estimation Model and Boehm's COCOMO to Complex Software Transition Projects

NASA Technical Reports Server (NTRS)

McNeill, Justin

1995-01-01

The Multimission Image Processing Subsystem (MIPS) at the Jet Propulsion Laboratory (JPL) has managed transitions of application software sets from one operating system and hardware platform to multiple operating systems and hardware platforms. As a part of these transitions, cost estimates were generated from the personal experience of in-house developers and managers to calculate the total effort required for such projects. Productivity measures have been collected for two such transitions, one very large and the other relatively small in terms of source lines of code. These estimates used a cost estimation model similar to the Software Engineering Laboratory (SEL) Effort Estimation Model. Experience in transitioning software within JPL MIPS have uncovered a high incidence of interface complexity. Interfaces, both internal and external to individual software applications, have contributed to software transition project complexity, and thus to scheduling difficulties and larger than anticipated design work on software to be ported.

CalcHEP 3.4 for collider physics within and beyond the Standard Model

NASA Astrophysics Data System (ADS)

Belyaev, Alexander; Christensen, Neil D.; Pukhov, Alexander

2013-07-01

We present version 3.4 of the CalcHEP software package which is designed for effective evaluation and simulation of high energy physics collider processes at parton level. The main features of CalcHEP are the computation of Feynman diagrams, integration over multi-particle phase space and event simulation at parton level. The principle attractive key-points along these lines are that it has: (a) an easy startup and usage even for those who are not familiar with CalcHEP and programming; (b) a friendly and convenient graphical user interface (GUI); (c) the option for the user to easily modify a model or introduce a new model by either using the graphical interface or by using an external package with the possibility of cross checking the results in different gauges; (d) a batch interface which allows to perform very complicated and tedious calculations connecting production and decay modes for processes with many particles in the final state. With this features set, CalcHEP can efficiently perform calculations with a high level of automation from a theory in the form of a Lagrangian down to phenomenology in the form of cross sections, parton level event simulation and various kinematical distributions. In this paper we report on the new features of CalcHEP 3.4 which improves the power of our package to be an effective tool for the study of modern collider phenomenology. Program summaryProgram title: CalcHEP Catalogue identifier: AEOV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOV_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 78535 No. of bytes in distributed program, including test data, etc.: 818061 Distribution format: tar.gz Programming language: C. Computer: PC, MAC, Unix Workstations. Operating system: Unix. RAM: Depends on process under study Classification: 4.4, 5. External routines: X11 Nature of problem: Implement new models of particle interactions. Generate Feynman diagrams for a physical process in any implemented theoretical model. Integrate phase space for Feynman diagrams to obtain cross sections or particle widths taking into account kinematical cuts. Simulate collisions at modern colliders and generate respective unweighted events. Mix events for different subprocesses and connect them with the decays of unstable particles. Solution method: Symbolic calculations. Squared Feynman diagram approach Vegas Monte Carlo algorithm. Restrictions: Up to 2→4 production (1→5 decay) processes are realistic on typical computers. Higher multiplicities sometimes possible for specific 2→5 and 2→6 processes. Unusual features: Graphical user interface, symbolic algebra calculation of squared matrix element, parallelization on a pbs cluster. Running time: Depends strongly on the process. For a typical 2→2 process it takes seconds. For 2→3 processes the typical running time is of the order of minutes. For higher multiplicities it could take much longer.

Design of a CAN bus interface for photoelectric encoder in the spaceflight camera

NASA Astrophysics Data System (ADS)

Sun, Ying; Wan, Qiu-hua; She, Rong-hong; Zhao, Chang-hai; Jiang, Yong

2009-05-01

In order to make photoelectric encoder usable in a spaceflight camera which adopts CAN bus as the communication method, CAN bus interface of the photoelectric encoder is designed in this paper. CAN bus interface hardware circuit of photoelectric encoder consists of CAN bus controller SJA 1000, CAN bus transceiver TJA1050 and singlechip. CAN bus interface controlling software program is completed in C language. A ten-meter shield twisted pair line is used as the transmission medium in the spaceflight camera, and speed rate is 600kbps.The experiments show that: the photoelectric encoder with CAN bus interface which has the advantages of more reliability, real-time, transfer rate and transfer distance overcomes communication line's shortcomings of classical photoelectric encoder system. The system works well in automatic measuring and controlling system.

Controlling suspended samplers by programmable calculator and interface circuitry

Treesearch

Rand E. Eads; Mark R. Boolootian

1985-01-01

A programmable calculator connected to an interface circuit can control automatic samplers and record streamflow data. The circuit converts a voltage representing water stage to a digital signal. The sampling program logs streamflow data when there is a predefined deviation from a linear trend in the water elevation. The calculator estimates suspended sediment...

Controlling suspended sediment samplers by programmable calculator and interface circuitry

Treesearch

Rand E. Eads; Mark R. Boolootian

1985-01-01

A programmable calculator connected to an interface circuit can control automatic samplers and record streamflow data. The circuit converts a voltage representing water stage to a digital signal. The sampling program logs streamflow data when there is a predefined deviation from a linear trend in the water elevation. The calculator estimates suspended sediment...

Electromigration in epitaxial Cu(001) lines

NASA Astrophysics Data System (ADS)

Ramanath, G.; Kim, H.; Goindi, H. S.; Frederick, M. J.; Shin, C.-S.; Goswami, R.; Petrov, I.; Greene, J. E.

2002-04-01

We report the electromigration (EM) response of single-domain epitaxial Cu(001) lines on layers of Ta, TaN, and TiN. Epitaxial Cu(001) lines on nitride layers exhibit nearly two orders of magnitude higher mean-time-to-failure (MTTF) values than those on Ta, indicating the strong influence of the underlayer. The activation energy of EM for Cu on the nitrides is ˜0.8-1.2 eV, and that of Cu on Ta is ˜0.2 eV, for 200-300 °C. Our results also indicate that the MTTF values correlate inversely to the crystal quality of the Cu layers measured by X-ray diffraction. The EM resistance of epitaxial Cu lines with different crystal quality on TaN were measured to separate the effects of interface chemistry and crystal quality. While higher quality epitaxial films reveal a higher EM resistance, the magnitude of the change is smaller than that obtained by changing the interface chemistry. Epitaxial lines exhibit more than 3-4 orders of magnitude higher MTTF than polycrystalline lines on the same underlayer. Based upon our results, we propose that the Cu/underlayer interface chemistry and presence of grain boundary diffusion play important roles in unpassivated Cu films.

Atomistic calculations of interface elastic properties in noncoherent metallic bilayers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mi Changwen; Jun, Sukky; Kouris, Demitris A.

2008-02-15

The paper describes theoretical and computational studies associated with the interface elastic properties of noncoherent metallic bicrystals. Analytical forms of interface energy, interface stresses, and interface elastic constants are derived in terms of interatomic potential functions. Embedded-atom method potentials are then incorporated into the model to compute these excess thermodynamics variables, using energy minimization in a parallel computing environment. The proposed model is validated by calculating surface thermodynamic variables and comparing them with preexisting data. Next, the interface elastic properties of several fcc-fcc bicrystals are computed. The excess energies and stresses of interfaces are smaller than those on free surfacesmore » of the same crystal orientations. In addition, no negative values of interface stresses are observed. Current results can be applied to various heterogeneous materials where interfaces assume a prominent role in the systems' mechanical behavior.« less

The surface and through crack problems in layered orthotropic plates

NASA Technical Reports Server (NTRS)

Erdogan, Fazil; Wu, Binghua

1991-01-01

An analytical method is developed for a relatively accurate calculation of Stress Intensity Factors in a laminated orthotropic plate containing a through or part-through crack. The laminated plate is assumed to be under bending or membrane loading and the mode 1 problem is considered. First three transverse shear deformation plate theories (Mindlin's displacement based first-order theory, Reissner's stress-based first-order theory, and a simple-higher order theory due to Reddy) are reviewed and examined for homogeneous, laminated and heterogeneous orthotropic plates. Based on a general linear laminated plate theory, a method by which the stress intensity factors can be obtained in orthotropic laminated and heterogeneous plates with a through crack is developed. Examples are given for both symmetrically and unsymmetrically laminated plates and the effects of various material properties on the stress intensity factors are studied. In order to implement the line-spring model which is used later to study the surface crack problem, the corresponding plane elasticity problem of a two-bonded orthotropic plated containing a crack perpendicular to the interface is also considered. Three different crack profiles: an internal crack, an edge crack, and a crack terminating at the interface are considered. The effect of the different material combinations, geometries, and material orthotropy on the stress intensity factors and on the power of stress singularity for a crack terminating at the interface is fully examined. The Line Spring model of Rice and Levy is used for the part-through crack problem. The surface crack is assumed to lie in one of the two-layered laminated orthotropic plates due to the limitation of the available plane strain results. All problems considered are of the mixed boundary value type and are reduced to Cauchy type of singular integral equations which are then solved numerically.

Development of non-bonded interaction parameters between graphene and water using particle swarm optimization.

PubMed

Bejagam, Karteek K; Singh, Samrendra; Deshmukh, Sanket A

2018-05-05

New Lennard-Jones parameters have been developed to describe the interactions between atomistic model of graphene, represented by REBO potential, and five commonly used all-atom water models, namely SPC, SPC/E, SPC/Fw, SPC/Fd, and TIP3P/Fs by employing particle swarm optimization (PSO) method. These new parameters were optimized to reproduce the macroscopic contact angle of water on a graphene sheet. The calculated line tension was in the order of 10 -11 J/m for the droplets of all water models. Our molecular dynamics simulations indicate the preferential orientation of water molecules near graphene-water interface with one OH bond pointing toward the graphene surface. Detailed analysis of simulation trajectories reveals the presence of water molecules with ≤∼1, ∼2, and ∼4 hydrogen bonds at the surface of air-water interface, graphene-water interface, and bulk region of the water droplet, respectively. Presence of water molecules with ≤∼1 and ∼2 hydrogen bonds suggest the existence of water clusters of different sizes at these interfaces. The trends observed in the libration, bending, and stretching bands of the vibrational spectra are closely associated with these structural features of water. The inhomogeneity in hydrogen bond network of water at the air-water and graphene-water interface is manifested by broadening of the peaks in the libration band for water present at these interfaces. The stretching band for the molecules in water droplet shows a blue shift as compared to the pure bulk water, which conjecture the presence of weaker hydrogen bond network in a droplet. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Development and evaluation of a self-regulating alternating pressure air cushion.

PubMed

Nakagami, Gojiro; Sanada, Hiromi; Sugama, Junko

2015-03-01

To investigate the effect of alternating air cells of a newly developed dynamic cushion on interface pressure and tissue oxygenation levels. This cross-over experimental study included 19 healthy volunteers. The dynamic cushion used has an automatic self-regulating alternating pressure air-cell system with 35 small and four large air cells for maintaining posture while seated. This cushion also has 17 bottoming-out detectors that automatically inflate the air cells to release a high interface pressure. To assess the effect of this alternating system, participants sat on the new cushion with an alternating system or static system for 30 min and then performed push-ups. The interface pressure was monitored by pressure-sensitive and conductive ink film sensors and tissue oxygenation levels were monitored by near-infrared spectroscopy. A reactive hyperaemia indicator was calculated using tissue oxygenation levels as an outcome measure. The peak interface pressure was not significantly different between the groups. The reactive hyperaemia indicator was significantly higher in the static group than in the alternating group. An alternating system has beneficial effects on blood oxygenation levels without increasing interface pressure. Therefore, our new cushion is promising for preventing pressure ulcers with patients with limited ability to perform push-ups. Implications for Rehabilitation A dynamic cushion was developed, which consists of a uniquely-designed air-cell layout, detectors for bottoming out, and an alternating system with multiple air-cell lines. The alternating system did not increase interface pressure and it significantly reduced reactive hyperaemia after 30 min of sitting in healthy volunteers. This cushion is a new option for individuals who require stable posture but have limitations in performing scheduled push-ups for prevention of pressure ulcers.

First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces.

PubMed

Kharche, Neerav; Muckerman, James T; Hybertsen, Mark S

2014-10-24

A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The  GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b1 energy level in water. The application to the specific cases of nonpolar (101¯0) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. These effects contribute up to 0.5 eV.

Statistical Investigation of Supersonic Downflows in the Transition Region above Sunspots

NASA Astrophysics Data System (ADS)

Samanta, Tanmoy; Tian, Hui; Prasad Choudhary, Debi

2018-06-01

Downflows at supersonic speeds have been observed in the transition region (TR) above sunspots for more than three decades. These downflows are often seen in different TR spectral lines above sunspots. We have performed a statistical investigation of these downflows using a large sample that was missing previously. The Interface Region Imaging Spectrograph (IRIS) has provided a wealth of observational data of sunspots at high spatial and spectral resolutions in the past few years. We have identified 60 data sets obtained with IRIS raster scans. Using an automated code, we identified the locations of strong downflows within these sunspots. We found that around 80% of our sample shows supersonic downflows in the Si IV 1403 Å line. These downflows mostly appear in the penumbral regions, though some of them are found in the umbrae. We also found that almost half of these downflows show signatures in chromospheric lines. Furthermore, a detailed spectral analysis was performed by selecting a small spectral window containing the O IV 1400/1401 Å and Si IV 1403 Å lines. Six Gaussian functions were simultaneously fitted to these three spectral lines and their satellite lines associated with the supersonic downflows. We calculated the intensity, Doppler velocity, and line width for these lines. Using the O IV 1400/1401 Å line ratio, we find that the downflow components are around one order of magnitude less dense than the regular components. Results from our statistical analysis suggest that these downflows may originate from the corona and that they are independent of the background TR plasma.

Thermodynamics of surface defects at the aspirin/water interface

NASA Astrophysics Data System (ADS)

Schneider, Julian; Zheng, Chen; Reuter, Karsten

2014-09-01

We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics simulations. To this end, we adopt and modify existing approaches to calculate binding free energies of biological ligand/receptor complexes to be applicable to common surface defects, such as step edges and kink sites. We obtain statistically accurate and reliable free energy values for the aspirin/water interface, which can be applied to estimate the distribution of defects using well-established thermodynamic relations. As a show case we calculate the free energy upon dissolving molecules from kink sites at the interface. This free energy can be related to the solubility concentration and we obtain solubility values in excellent agreement with experimental results.

Model for the Operation of a Monolayer MoS2 Thin-Film Transistor with Charges Trapped near the Channel Interface

NASA Astrophysics Data System (ADS)

Hur, Ji-Hyun; Park, Junghak; Kim, Deok-kee; Jeon, Sanghun

2017-04-01

We propose a model that describes the operation characteristics of a two-dimensional electron gas (2DEG) in a monolayer transition-metal dichalcogenide thin-film transistor (TFT) having trapped charges near the channel interface. We calculate the drift mobility of the carriers scattered by charged defects located in the channel or near the channel interfaces. The calculated drift mobility is a function of the 2DEG areal density of interface traps. Finally, we calculate the model transfer (ID-VG S ) and output (ID-VS D ) characteristics and verify them by comparing with the experimental results performed with monolayer MoS2 TFTs. We find the modeled results to be excellently consistent with the experiments. This proposed model can be utilized for measuring the interface-trapped charge and trap site densities from the measured transfer curves directly, avoiding more complicated and expensive measurement methods.

Tuning charge transfer in the LaTiO3/RO/LaNiO3 (R = rare-earth) superlattices by the rare-earth oxides interfaces from a first-principles calculation

NASA Astrophysics Data System (ADS)

Yao, Fen; Zhang, Lifang; Meng, Junling; Liu, Xiaojuan; Zhang, Xiong; Zhang, Wenwen; Meng, Jian; Zhang, Hongjie

2018-03-01

We investigate the internal charge transfer at the isopolar interfaces in LaTiO3/RO/LaNiO3 (R = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) superlattices by means of density functional theory calculations. The charge transfer from Ti sites to Ni sites in all superlattices is induced by the electronegativity difference between the elements Ti and Ni, and the lanthanide oxides interfaces can modulate the amount of charge transfer. Comparison of the perovskite heterostructures with the different rare-earth interfaces shows that increasing the deviations of bond angles from 180.0° and the oxygen motions near the interfaces enhance charge transfer. The 4f electrons themselves of rare-earth elements have faint influences on charge transfer. In addition, the reasons why our calculated 4f states of Sm and Tm elements disagree with the experimental systems have been provided. It is hoped that all the calculated results could be used to design new functional nanoelectronic devices in perovskite oxides.

Student Preferences toward Microcomputer User Interfaces.

ERIC Educational Resources Information Center

Hazari, Sunil I.; Reaves, Rita R.

1994-01-01

Describes a study of undergraduates that was conducted to determine students' preferences toward Graphical User Interface versus Command Line Interface during computer-assisted instruction. Previous experience, comfort level, performance scores, and student attitudes are examined and compared, and the computer use survey is appended. (Contains 13…

Improved Discretization of Grounding Lines and Calving Fronts using an Embedded-Boundary Approach in BISICLES

NASA Astrophysics Data System (ADS)

Martin, D. F.; Cornford, S. L.; Schwartz, P.; Bhalla, A.; Johansen, H.; Ng, E.

2017-12-01

Correctly representing grounding line and calving-front dynamics is of fundamental importance in modeling marine ice sheets, since the configuration of these interfaces exerts a controlling influence on the dynamics of the ice sheet. Traditional ice sheet models have struggled to correctly represent these regions without very high spatial resolution. We have developed a front-tracking discretization for grounding lines and calving fronts based on the Chombo embedded-boundary cut-cell framework. This promises better representation of these interfaces vs. a traditional stair-step discretization on Cartesian meshes like those currently used in the block-structured AMR BISICLES code. The dynamic adaptivity of the BISICLES model complements the subgrid-scale discretizations of this scheme, producing a robust approach for tracking the evolution of these interfaces. Also, the fundamental discontinuous nature of flow across grounding lines is respected by mathematically treating it as a material phase change. We present examples of this approach to demonstrate its effectiveness.

First-principles based calculation of the macroscopic α/β interface in titanium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Dongdong; Key Lab of Nonferrous Materials of Ministry of Education, Central South University, Changsha 410083; Zhu, Lvqi

2016-06-14

The macroscopic α/β interface in titanium and titanium alloys consists of a ledge interface (112){sub β}/(01-10){sub α} and a side interface (11-1){sub β}/(2-1-10){sub α} in a zig-zag arrangement. Here, we report a first-principles study for predicting the atomic structure and the formation energy of the α/β-Ti interface. Both component interfaces were calculated using supercell models within a restrictive relaxation approach, with various staking sequences and high-symmetry parallel translations being considered. The ledge interface energy was predicted as 0.098 J/m{sup 2} and the side interface energy as 0.811 J/m{sup 2}. By projecting the zig-zag interface area onto the macroscopic broad face, the macroscopicmore » α/β interface energy was estimated to be as low as ∼0.12 J/m{sup 2}, which, however, is almost double the ad hoc value used in previous phase-field simulations.« less

Lattice structures and electronic properties of CIGS/CdS interface: First-principles calculations

NASA Astrophysics Data System (ADS)

Tang, Fu-Ling; Liu, Ran; Xue, Hong-Tao; Lu, Wen-Jiang; Feng, Yu-Dong; Rui, Zhi-Yuan; Huang, Min

2014-07-01

Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective (2VCu+InCu) CuInGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of (2VCu+InCu) interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the (2VCu+InCu) interface the interface states near the Fermi level in CuInGaSe2 and CdS band gap regions are mainly composed of interfacial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CuInGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.

Extensions to the integral line-beam method for gamma-ray skyshine analyses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shultis, J.K.; Faw, R.E.

1995-08-01

A computationally simple method for estimating gamma-ray skyshine dose rates has been developed on the basis of the line-beam response function. Both Monte Carlo and pointkernel calculations that account for both annihilation and bremsstrahlung were used in the generation of line beam response functions (LBRF) for gamma-ray energies between 10 and 100 MeV. The LBRF is approximated by a three-parameter formula. By combining results with those obtained in an earlier study for gamma energies below 10 MeV, LBRF values are readily and accurately evaluated for source energies between 0.02 and 100 MeV, for source-to-detector distances between 1 and 3000 m,more » and beam angles as great as 180 degrees. Tables of the parameters for the approximate LBRF are presented. The new response functions are then applied to three simple skyshine geometries, an open silo geometry, an infinite wall, and a rectangular four-wall building. Results are compared to those of previous calculations and to benchmark measurements. A new approach is introduced to account for overhead shielding of the skyshine source and compared to the simplistic exponential-attenuation method used in earlier studies. The effect of the air-ground interface, usually neglected in gamma skyshine studies, is also examined and an empirical correction factor is introduced. Finally, a revised code based on the improved LBRF approximations and the treatment of the overhead shielding is presented, and results shown for several benchmark problems.« less

A Braille Interface to the Texas Instruments SR-52 Programmable Calculator.

DTIC Science & Technology

1976-09-21

F / _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ AD—A039 US PENNSYLVANIA STATE UNIV JNIVtRSITY PARK APPLIED RESE——ETc F/G 9/2 * BRAILLE INTERFACE to PC TEXAS...UNCLASSiFIED A BRAILLE INTERFACE TO THE TEXAS INSTRUMENTS SR-52 PR0CRA)*~ABLE CALCULATOR C. P~ JANOTA Technical Memorandum D D C File No. TM 76-244 i...SUPPLEMENTARY NOTES ~~~~ ~ 15. KEY WORDS (ConUnti. on ,.v.ra• .Id. If nøc....ry and td~n t tf y by block ntanb.r) AIDS TO HANDICAPPED BRAILLE INTERFACE

When Will It Be... USNO Seasons and Apsides Calculator

NASA Astrophysics Data System (ADS)

Chizek Frouard, Malynda; Bartlett, Jennifer Lynn

2018-01-01

The turning of the Earth’s seasons (solstices and equinoxes) and apsides (perihelions and aphelions) are times often used in observational astronomy and also of interest to the public. To avoid tedious calculations, the U.S. Naval Observatory (USNO) has developed an on-line interactive calculator, Earth’s Seasons and Apsides to provide information about events between 1600 and 2200. The new data service uses an Application Programming Interface (API), which returns values in JavaScript Object Notation (JSON) that can be incorporated into third-party websites or applications. For a requested year, the Earth’s Seasons and Apsides API provides the Gregorian calendar date and time of the Vernal Equinox, Summer Solstice, Autumnal Equinox, Winter Solstice, Aphelion, and Perihelion. The user may specify the time zone for their results, including the optional addition of U.S. daylight saving time for years after 1966.On-line documentation for using the API-enabled Earth’s Seasons and Apsides is available, including sample calls (http://aa.usno.navy.mil/data/docs/api.php). A traditional forms-based interface is available as well (http://aa.usno.navy.mil/data/docs/EarthSeasons.php). This data service replaces the popular Earth's Seasons: Equinoxes, Solstices, Perihelion, and Aphelion page that provided a static list of events for 2000–2025. The USNO also provides API-enabled data services for Complete Sun and Moon Data for One Day (http://aa.usno.navy.mil/data/docs/RS_OneDay.php), Dates of the Primary Phases of the Moon (http://aa.usno.navy.mil/data/docs/MoonPhase.php), Selected Christian Observances (http://aa.usno.navy.mil/data/docs/easter.php), Selected Islamic Observances (http://aa.usno.navy.mil/data/docs/islamic.php), Selected Jewish Observances (http://aa.usno.navy.mil/data/docs/passover.php), Julian Date Conversion (http://aa.usno.navy.mil/data/docs/JulianDate.php), and Sidereal Time (http://aa.usno.navy.mil/data/docs/siderealtime.php) as well as its Solar Eclipse Computer (http://aa.usno.navy.mil/data/docs/SolarEclipses.php).

Interplanetary Lyman α background and the heliospheric interface

NASA Astrophysics Data System (ADS)

Quémerais, Eric; Sander, Bill R.; Clarke, John T.

2006-09-01

We present some recent measurements of the interplanetary Lyman α background which show a clear signature of the heliospheric interface. The Voyager 1 Ultraviolet Spectrometer has measured the variation of the upwind intensity from 1993 to 2006. The derived radial variation of the intensity is clearly slower than what is expected from a hot model computation. This shows that the hydrogen number density increases ahead of the spacecraft, toward the upwind direction. The data also show an abrupt change of slope in 1998 when the Voyager 1 spacecraft was at 65 AU from the sun. This may be linked to temporal variations induced at the heliospheric interface by the variations of solar activity. Interplanetary Lyman α line profiles measured at one AU from the sun also show a clear signature of the heliospheric interface. The SWAN instrument on-board the SOHO spacecraft has studied the line profiles between 1996 and 2002. It was found that the variations seen in line of sight velocities from solar minimum to solar maximum have a larger amplitude than what is derived from hot model computations. The observed features can be better understood when considering that some of the hydrogen atoms crossing the interface region are slowed down and heated. These results are in good agreement with the present models of the interface. Independent spectral observations made by the Hubble Space Telescope in 1995-2001 confirm the SWAN/SOHO measurements.

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Ceriotti, Michele; More, Joshua; Manolopoulos, David E.

2014-03-01

Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effort, which has hindered their adoption. Here we describe i-PI, an interface written in Python that has been designed to minimise the effort required to bring state-of-the-art path integral techniques to an electronic structure program. While it is best suited to first principles calculations and path integral molecular dynamics, i-PI can also be used to perform classical molecular dynamics simulations, and can just as easily be interfaced with an empirical forcefield code. To give just one example of the many potential applications of the interface, we use it in conjunction with the CP2K electronic structure package to showcase the importance of nuclear quantum effects in high-pressure water. Catalogue identifier: AERN_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AERN_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 138626 No. of bytes in distributed program, including test data, etc.: 3128618 Distribution format: tar.gz Programming language: Python. Computer: Multiple architectures. Operating system: Linux, Mac OSX, Windows. RAM: Less than 256 Mb Classification: 7.7. External routines: NumPy Nature of problem: Bringing the latest developments in the modelling of nuclear quantum effects with path integral molecular dynamics to ab initio electronic structure programs with minimal implementational effort. Solution method: State-of-the-art path integral molecular dynamics techniques are implemented in a Python interface. Any electronic structure code can be patched to receive the atomic coordinates from the Python interface, and to return the forces and energy that are used to integrate the equations of motion. Restrictions: This code only deals with distinguishable particles. It does not include fermonic or bosonic exchanges between equivalent nuclei, which can become important at very low temperatures. Running time: Depends dramatically on the nature of the simulation being performed. A few minutes for short tests with empirical force fields, up to several weeks for production calculations with ab initio forces. The examples provided with the code run in less than an hour.

Reduced interface spin polarization by antiferromagnetically coupled Mn segregated to the C o2MnSi /GaAs (001) interface

NASA Astrophysics Data System (ADS)

Rath, Ashutosh; Sivakumar, Chockalingam; Sun, C.; Patel, Sahil J.; Jeong, Jong Seok; Feng, J.; Stecklein, G.; Crowell, Paul A.; Palmstrøm, Chris J.; Butler, William H.; Voyles, Paul M.

2018-01-01

We have investigated the interfacial structure and its correlation with the calculated spin polarization in C o2MnSi /GaAs(001) lateral spin valves. C o2MnSi (CMS) films were grown on As-terminated c(4 ×4 ) GaAs(100) by molecular beam epitaxy using different first atomic layers: MnSi, Co, and Mn. Atomically resolved Z -contrast scanning transmission electron microscopy (STEM) imaging and electron energy loss spectroscopy (EELS) were used to develop atomic structural models of the CMS/GaAs interfaces that were used as inputs for first-principles calculations to understand the magnetic and electronic properties of the interface. First-principles structures were relaxed and then validated by comparing experimental and simulated high-resolution STEM images. STEM-EELS results show that all three films have similar six atomic layer thick, Mn- and As-rich multilayer interfaces. However, the Co-initiated interface contains a M n2As -like layer, which is antiferromagnetic, and which is not present in the other two interfaces. Density functional theory calculations show a higher degree of interface spin polarization in the Mn- and MnSi-initiated cases, compared to the Co-initiated case, although none of the interfaces are half-metallic. The loss of half-metallicity is attributed, at least in part, to the segregation of Mn at the interface, which leads to the formation of interface states. The implications for the performance of lateral spin valves based on these interfaces are discussed briefly.

First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

DOE PAGES

Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.

2014-10-21

A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1 b₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation andmore » the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.« less

Adhesion at WC/diamond interfaces - A theoretical study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Padmanabhan, Haricharan; Rao, M. S. Ramachandra; Nanda, B. R. K., E-mail: nandab@iitm.ac.in

2015-06-24

We investigate the adhesion at the interface of face-centered tungsten-carbide (001) and diamond (001) from density-functional calculations. Four high-symmetry model interfaces, representing different lattice orientations for either side of the interface, are constructed to incorporate different degrees of strain arising due to lattice mismatch. The adhesion, estimated from the ideal work of separation, is found to be in the range of 4 - 7 J m{sup −2} and is comparable to that of metal-carbide interfaces. Maximum adhesion occurs when WC and diamond slabs have the same orientation, even though such a growth induces large epitaxial strain at the interface. Frommore » electronic structure calculations, we attribute the adhesion to covalent interaction between carbon p-orbitals as well as partial ionic interaction between the tungsten d- and carbon p-orbitals across the interface.« less

A Toolkit for Designing User Interfaces

DTIC Science & Technology

1990-03-01

as the NPS IB can provide prototyping capability. Interface generators are available commercially for nearly every computing machine on the market ...structure which holds attributes of the message buffer window is shown in Figure 4.2. The variables nlines and nchars hold the number of lines in the...window its appearance of scrolling 46 /* define a type and structure for the message buffer */ struct messbuf( long nlines ; /* number of lines in the

JPRS Report, Soviet Union, Foreign Military Review, No. 8, August 1987

DTIC Science & Technology

1988-01-28

Hinkley Point (1.5 million) and Hartlepool (1.3 million). In recent years the country has begun building large hydro- electric pumped storage power ...antenna 6. Interface equipment 7. Data transmission line terminal 8. Computer 9. Power supply plant control station 10. Radio-relay station terminals... stations and data transmission line, interface equipment, and power distribution unit (Fig. 3). The parallel computer, which performs operations on

Runwien: a text-based interface for the WIEN package

NASA Astrophysics Data System (ADS)

Otero de la Roza, A.; Luaña, Víctor

2009-05-01

A new text-based interface for WIEN2k, the full-potential linearized augmented plane-waves (FPLAPW) program, is presented. This code provides an easy to use, yet powerful way of generating arbitrarily large sets of calculations. Thus, properties over a potential energy surface and WIEN2k parameter exploration can be calculated using a simple input text file. This interface also provides new capabilities to the WIEN2k package, such as the calculation of elastic constants on hexagonal systems or the automatic gathering of relevant information. Additionally, runwien is modular, flexible and intuitive. Program summaryProgram title: runwien Catalogue identifier: AECM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL version 3 No. of lines in distributed program, including test data, etc.: 62 567 No. of bytes in distributed program, including test data, etc.: 610 973 Distribution format: tar.gz Programming language: gawk (with locale POSIX or similar) Computer: All running Unix, Linux Operating system: Unix, GNU/Linux Classification: 7.3 External routines: WIEN2k ( http://www.wien2k.at/), GAWK ( http://www.gnu.org/software/gawk/), rename by L. Wall, a Perl script which renames files, modified by R. Barker to check for the existence of target files, gnuplot ( http://www.gnuplot.info/) Subprograms used:Cat Id: ADSY_v1_0/AECB_v1_0, Title: GIBBS/CRITIC, Reference: CPC 158 (2004) 57/CPC 999 (2009) 999 Nature of problem: Creation of a text-based, batch-oriented interface for the WIEN2k package. Solution method: WIEN2k solves the Kohn-Sham equations of a solid using the FPLAPW formalism. Runwien interprets an input file containing the description of the geometry and structure of the solid and drives the execution of the WIEN2k programs. The input is simplified thanks to the default values of the WIEN2k parameters known to runwien. Additional comments: Designed for WIEN2k versions 06.4, 07.2, 08.2, and 08.3. Running time: For the test case (TiC), a single geometry takes 5 to 10 minutes on a typical desktop PC (Intel Pentium 4, 3.4 GHz, 1 GB RAM). The full example including the calculation of the elastic constants and the equation of state, takes 9 hours and 32 minutes.

On the origin of the electrostatic potential difference at a liquid-vacuum interface.

PubMed

Harder, Edward; Roux, Benoît

2008-12-21

The microscopic origin of the interface potential calculated from computer simulations is elucidated by considering a simple model of molecules near an interface. The model posits that molecules are isotropically oriented and their charge density is Gaussian distributed. Molecules that have a charge density that is more negative toward their interior tend to give rise to a negative interface potential relative to the gaseous phase, while charge densities more positive toward their interior give rise to a positive interface potential. The interface potential for the model is compared to the interface potential computed from molecular dynamics simulations of the nonpolar vacuum-methane system and the polar vacuum-water interface system. The computed vacuum-methane interface potential from a molecular dynamics simulation (-220 mV) is captured with quantitative precision by the model. For the vacuum-water interface system, the model predicts a potential of -400 mV compared to -510 mV, calculated from a molecular dynamics simulation. The physical implications of this isotropic contribution to the interface potential is examined using the example of ion solvation in liquid methane.

Study of the Effects of Impurities on the Properties of Silicon Materials and Performance of Silicon Solar Cell

NASA Technical Reports Server (NTRS)

Sah, C. T.

1979-01-01

Numerical solutions were obtained from the exact one dimensional transmission line circuit model to study the following effects on the terrestrial performance of silicon solar cells: interband Auger recombination; surface recombination at the contact interfaces; enhanced metallic impurity solubility; diffusion profiles; and defect-impurity recombination centers. Thermal recombination parameters of titanium impurity in silicon were estimated from recent experimental data. Based on those parameters, computer model calculations showed that titanium concentration must be kept below 6x10 to the 12th power Ti/cu cm in order to achieve 16% AM1 efficiency in a silicon solar cell of 250 micrometers thick and 1.5 ohm-cm resistivity.

CAPILLARY ELECTROPHORESIS COUPLED ON-LINE WITH INDUCTIVELY COUPLED PLASMA MASS SPECTROMETRY FOR ELEMENTAL SPECIATION

EPA Science Inventory

A novel interface to connect a capillary electrophoresis (CE) system with an inductively coupled plasma mass spectrometric (ICPMS) detector is reported here. The interface was built using a direct injection nebulizer (DIN) system. In this interface, the CE capillary was placed co...

THE ELECTRON DENSITY IN EXPLOSIVE TRANSITION REGION EVENTS OBSERVED BY IRIS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doschek, G. A.; Warren, H. P.; Young, P. R.

We discuss the intensity ratio of the O iv line at 1401.16 Å to the Si iv line at 1402.77 Å in Interface Region Imaging Spectrograph ( IRIS ) spectra. This intensity ratio is important if it can be used to measure high electron densities that cannot be measured using line intensity ratios of two different O iv lines from the multiplet within the IRIS wavelength range. Our discussion is in terms of considerably earlier observations made from the Skylab manned space station and other spectrometers on orbiting spacecraft. The earlier data on the O iv and Si iv ratiomore » and other intersystem line ratios not available to IRIS are complementary to IRIS data. In this paper, we adopt a simple interpretation based on electron density. We adopt a set of assumptions and calculate the electron density as a function of velocity in the Si iv line profiles of two explosive events. At zero velocity the densities are about 2–3 × 10{sup 11} cm{sup -3}, and near 200 km s{sup -1} outflow speed the densities are about 10{sup 12} cm{sup -3}. The densities increase with outflow speed up to about 150 km s{sup -1} after which they level off. Because of the difference in the temperature of formation of the two lines and other possible effects such as non-ionization equilibrium, these density measurements do not have the precision that would be available if there were some additional lines near the formation temperature of O iv.« less

Effect of planar dielectric interfaces on fluorescence emission and detection. Evanescent excitation with high-aperture collection.

PubMed Central

Burghardt, T P; Thompson, N L

1984-01-01

We consider the effect of planar dielectric interfaces (e.g., solid/liquid) on the fluorescence emission of nearby probes. First, we derive an integral expression for the electric field radiated by an oscillating electric dipole when it is close to a dielectric interface. The electric field depends on the refractive indices of the interface, the orientation of the dipole, the distance from the dipole to the interface, and the position of observation. We numerically calculate the electric field intensity for a dipole on an interface, as a function of observation position. These results are applicable to fluorescent molecules excited by the evanescent field of a totally internally reflected laser beam and thus very close to a solid/liquid interface. Next, we derive an integral expression for the electric field radiated when a second dielectric interface is also close to the fluorescent molecule. We numerically calculate this intensity as observed through the second interface. These results are useful when the fluorescence is collected by a high-aperture microscope objective. Finally, we define and calculate a "dichroic factor," which describes the efficiency of collection, in the two-interface system, of polarized fluorescence. The limit when the first interface is removed is applicable for any high-aperture collection of polarized or unpolarized fluorescence. The limit when the second interface is removed has application in the collection of fluorescence with any aperture from molecules close to a dielectric interface. The results of this paper are required for the interpretation of order parameter measurements on fluorescent probes in supported phospholipid monolayers (Thompson, N.L., H. M. McConnell, and T. P. Burghardt, 1984, Biophys. J., 46:739-747). PMID:6518253

A dual mode breath sampler for the collection of the end-tidal and dead space fractions.

PubMed

Salvo, P; Ferrari, C; Persia, R; Ghimenti, S; Lomonaco, T; Bellagambi, F; Di Francesco, F

2015-06-01

This work presents a breath sampler prototype automatically collecting end-tidal (single and multiple breaths) or dead space air fractions (multiple breaths). This result is achieved by real time measurements of the CO2 partial pressure and airflow during the expiratory and inspiratory phases. Suitable algorithms, used to control a solenoid valve, guarantee that a Nalophan(®) bag is filled with the selected breath fraction even if the subject under test hyperventilates. The breath sampler has low pressure drop (<0.5 kPa) and uses inert or disposable components to avoid bacteriological risk for the patients and contamination of the breath samples. A fully customisable software interface allows a real time control of the hardware and software status. The performances of the breath sampler were evaluated by comparing (a) the CO2 partial pressure calculated during the sampling with the CO2 pressure measured off-line within the Nalophan(®) bag; (b) the concentrations of four selected volatile organic compounds in dead space, end-tidal and mixed breath fractions. Results showed negligible deviations between calculated and off-line CO2 pressure values and the distributions of the selected compounds into dead space, end-tidal and mixed breath fractions were in agreement with their chemical-physical properties. Copyright © 2015. Published by Elsevier Ltd.

Control of the dipole layer of polar organic molecules adsorbed on metal surfaces via different charge-transfer channels

NASA Astrophysics Data System (ADS)

Lin, Meng-Kai; Nakayama, Yasuo; Zhuang, Ying-Jie; Su, Kai-Jun; Wang, Chin-Yung; Pi, Tun-Wen; Metz, Sebastian; Papadopoulos, Theodoros A.; Chiang, T.-C.; Ishii, Hisao; Tang, S.-J.

2017-02-01

Organic molecules with a permanent electric dipole moment have been widely used as a template for further growth of molecular layers in device structures. Key properties of the resulting organic films such as energy level alignment (ELA), work function, and injection/collection barrier are linked to the magnitude and direction of the dipole moment at the interface. Using angle-resolved photoemission spectroscopy (ARPES), we have systematically investigated the coverage-dependent work function and spectral line shapes of occupied molecular energy states (MESs) of chloroaluminium-phthalocyanine (ClAlPc) grown on Ag(111). We demonstrate that the dipole orientation of the first ClAlPc layer can be controlled by adjusting the deposition rate and postannealing conditions, and we find that the ELA at the interface differs by ˜0.4 eV between the Cl up and down configurations of the adsorbed ClAlPc molecules. These observations are rationalized by density functional theory (DFT) calculations based on a realistic model of the ClAlPc/Ag(111) interface, which reveal that the different orientations of the ClAlPc dipole layer lead to different charge-transfer channels between the adsorbed ClAlPc and Ag(111) substrate. Our findings provide a useful framework toward method development for ELA tuning.

A 3D, fully Eulerian, VOF-based solver to study the interaction between two fluids and moving rigid bodies using the fictitious domain method

NASA Astrophysics Data System (ADS)

Pathak, Ashish; Raessi, Mehdi

2016-04-01

We present a three-dimensional (3D) and fully Eulerian approach to capturing the interaction between two fluids and moving rigid structures by using the fictitious domain and volume-of-fluid (VOF) methods. The solid bodies can have arbitrarily complex geometry and can pierce the fluid-fluid interface, forming contact lines. The three-phase interfaces are resolved and reconstructed by using a VOF-based methodology. Then, a consistent scheme is employed for transporting mass and momentum, allowing for simulations of three-phase flows of large density ratios. The Eulerian approach significantly simplifies numerical resolution of the kinematics of rigid bodies of complex geometry and with six degrees of freedom. The fluid-structure interaction (FSI) is computed using the fictitious domain method. The methodology was developed in a message passing interface (MPI) parallel framework accelerated with graphics processing units (GPUs). The computationally intensive solution of the pressure Poisson equation is ported to GPUs, while the remaining calculations are performed on CPUs. The performance and accuracy of the methodology are assessed using an array of test cases, focusing individually on the flow solver and the FSI in surface-piercing configurations. Finally, an application of the proposed methodology in simulations of the ocean wave energy converters is presented.

Analysis Method of Friction Torque and Weld Interface Temperature during Friction Process of Steel Friction Welding

NASA Astrophysics Data System (ADS)

Kimura, Masaaki; Inoue, Haruo; Kusaka, Masahiro; Kaizu, Koichi; Fuji, Akiyoshi

This paper describes an analysis method of the friction torque and weld interface temperature during the friction process for steel friction welding. The joining mechanism model of the friction welding for the wear and seizure stages was constructed from the actual joining phenomena that were obtained by the experiment. The non-steady two-dimensional heat transfer analysis for the friction process was carried out by calculation with FEM code ANSYS. The contact pressure, heat generation quantity, and friction torque during the wear stage were calculated using the coefficient of friction, which was considered as the constant value. The thermal stress was included in the contact pressure. On the other hand, those values during the seizure stage were calculated by introducing the coefficient of seizure, which depended on the seizure temperature. The relationship between the seizure temperature and the relative speed at the weld interface in the seizure stage was determined using the experimental results. In addition, the contact pressure and heat generation quantity, which depended on the relative speed of the weld interface, were solved by taking the friction pressure, the relative speed and the yield strength of the base material into the computational conditions. The calculated friction torque and weld interface temperatures of a low carbon steel joint were equal to the experimental results when friction pressures were 30 and 90 MPa, friction speed was 27.5 s-1, and weld interface diameter was 12 mm. The calculation results of the initial peak torque and the elapsed time for initial peak torque were also equal to the experimental results under the same conditions. Furthermore, the calculation results of the initial peak torque and the elapsed time for initial peak torque at various friction pressures were equal to the experimental results.

The Micromechanics of the Moving Contact Line

NASA Technical Reports Server (NTRS)

Lichter, Seth

1999-01-01

A transient moving contact line is investigated experimentally. The dynamic interface shape between 20 and 800 microns from the contact line is compared with theory. A novel experiment is devised, in which the contact line is set into motion by electrically altering the solid-liquid surface tension gamma(sub SL). The contact line motion simulates that of spontaneous wetting along a vertical plate with a maximum capillary number Ca approx. = 4 x 10(exp -2). The images of the dynamic meniscus are analyzed as a funtion of Ca. For comparison, the steady-state hydrodynamic equation based on the creeping flow model in a wedge geometry and the three-region uniform perturbation expansion of Cox (1986) is adopted. The interface shape is well depicted by the uniform solutions for Ca <= 10(exp -3). However, for Ca > 10(exp -3), the uniform solution over-predicts the viscous bending. This over-prediction can be accounted for by modifying the slip coefficient within the intermediate solution. With this correction, the measured interface shape is seen to match the theoretical prediction for all capillary numbers. The amount of slip needed to fit the measurements does not scale with the capillary number.

Transfer Learning to Accelerate Interface Structure Searches

NASA Astrophysics Data System (ADS)

Oda, Hiromi; Kiyohara, Shin; Tsuda, Koji; Mizoguchi, Teruyasu

2017-12-01

Interfaces have atomic structures that are significantly different from those in the bulk, and play crucial roles in material properties. The central structures at the interfaces that provide properties have been extensively investigated. However, determination of even one interface structure requires searching for the stable configuration among many thousands of candidates. Here, a powerful combination of machine learning techniques based on kriging and transfer learning (TL) is proposed as a method for unveiling the interface structures. Using the kriging+TL method, thirty-three grain boundaries were systematically determined from 1,650,660 candidates in only 462 calculations, representing an increase in efficiency over conventional all-candidate calculation methods, by a factor of approximately 3,600.

Comparison of calculation and experiment implicates significant electrostatic contributions to the binding stability of barnase and barstar.

PubMed

Dong, Feng; Vijayakumar, M; Zhou, Huan-Xiang

2003-07-01

The contributions of electrostatic interactions to the binding stability of barnase and barstar were studied by the Poisson-Boltzmann model with three different protocols: a), the dielectric boundary specified as the van der Waals (vdW) surface of the protein along with a protein dielectric constant (epsilon (p)) of 4; b), the dielectric boundary specified as the molecular (i.e., solvent-exclusion (SE)) surface along with epsilon (p) = 4; and c), "SE + epsilon (p) = 20." The "vdW + epsilon (p) = 4" and "SE + epsilon (p) = 20" protocols predicted an overall electrostatic stabilization whereas the "SE + epsilon (p) = 4" protocol predicted an overall electrostatic destabilization. The "vdW + epsilon (p) = 4" protocol was most consistent with experiment. It quantitatively reproduced the observed effects of 17 mutations neutralizing charged residues lining the binding interface and the measured coupling energies of six charge pairs across the interface and reasonably rationalized the experimental ionic strength and pH dependences of the binding constant. In contrast, the "SE + epsilon (p) = 4" protocol predicted significantly larger coupling energies of charge pairs whereas the "SE + epsilon (p) = 20" protocol did not predict any pH dependence. This study calls for further scrutiny of the different Poisson-Boltzmann protocols and demonstrates potential danger in drawing conclusions on electrostatic contributions based on a particular calculation protocol.

Impact of multilayered compression bandages on sub-bandage interface pressure: a model.

PubMed

Al Khaburi, J; Nelson, E A; Hutchinson, J; Dehghani-Sanij, A A

2011-03-01

Multi-component medical compression bandages are widely used to treat venous leg ulcers. The sub-bandage interface pressures induced by individual components of the multi-component compression bandage systems are not always simply additive. Current models to explain compression bandage performance do not take account of the increase in leg circumference when each bandage is applied, and this may account for the difference between predicted and actual pressures. To calculate the interface pressure when a multi-component compression bandage system is applied to a leg. Use thick wall cylinder theory to estimate the sub-bandage pressure over the leg when a multi-component compression bandage is applied to a leg. A mathematical model was developed based on thick cylinder theory to include bandage thickness in the calculation of the interface pressure in multi-component compression systems. In multi-component compression systems, the interface pressure corresponds to the sum of the pressures applied by individual bandage layers. However, the change in the limb diameter caused by additional bandage layers should be considered in the calculation. Adding the interface pressure produced by single components without considering the bandage thickness will result in an overestimate of the overall interface pressure produced by the multi-component compression systems. At the ankle (circumference 25 cm) this error can be 19.2% or even more in the case of four components bandaging systems. Bandage thickness should be considered when calculating the pressure applied using multi-component compression systems.

Molecular dynamics shows that ion pairing and counterion anchoring control the properties of triflate micelles: a comparison with triflate at the air/water interface.

PubMed

Lima, Filipe S; Chaimovich, Hernan; Cuccovia, Iolanda M; Horinek, Dominik

2014-02-11

Micellar properties of dodecyltrimethylammonium triflate (DTA-triflate, DTATf) are very different from those of DTA-bromide (DTAB). DTATf aggregates show high aggregation numbers (Nagg), low degree of counterion dissociation (α), disk-like shape, high packing, ordering, and low hydration. These micellar properties and the low surface tension of NaTf aqueous solutions point to a high affinity of Tf(-) to the micellar and air/water interfaces. Although the micellar properties of DTATf are well defined, the source of the Tf(-) effect upon the DTA aggregates is unclear. Molecular dynamics (MD) simulations of Tf(-) (and Br(-)) at the air/water interface and as counterion of a DTA aggregate were performed to clarify the nature of Tf(-) preferences for these interfaces. The effect of NaTf or NaBr on surface tension calculated from MD simulations agreed with the reported experimental values. From the MD simulations a high affinity of Tf(-) toward the interface, which occurred in a specific orientation, was calculated. The micellar properties calculated from the MD simulations for DTATf and DTAB were consistent with experimental data: in MD simulations, the DTATf aggregate was more ordered, packed, and dehydrated than the DTAB aggregate. The Tf(-)/alkyltrimethylammonium interaction energies, calculated from the MD simulations, suggested ion pair formation at the micellar interface, stabilized by the preferential orientation of the adsorbed Tf(-) at the micellar interface.

The Effect of Prosthetic Socket Interface Design on Socket Comfort, Residual Limb Health, and Function for the Transfemoral Amputee

DTIC Science & Technology

2017-10-01

significantly lower trim lines, without ischial containment compared with a traditional interface. However, these alternative designs could compromise...overall function compared to the standard of care interface design . Therefore the focus of this clinical trial is to determine if the DS and Sub-I...alternative interface designs will improve socket comfort, residual limb health and function compared to the standard of care IRC interface design . 15

New Insights on the Structure of the Cascadia Subduction Zone from Amphibious Seismic Data

NASA Astrophysics Data System (ADS)

Janiszewski, Helen Anne

A new onshore-offshore seismic dataset from the Cascadia subduction zone was used to characterize mantle lithosphere structure from the ridge to the volcanic arc, and plate interface structure offshore within the seismogenic zone. The Cascadia Initiative (CI) covered the Juan de Fuca plate offshore the northwest coast of the United States with an ocean bottom seismometer (OBS) array for four years; this was complemented by a simultaneous onshore seismic array. Teleseismic data recorded by this array allows the unprecedented imaging of an entire tectonic plate from its creation at the ridge through subduction initiation and back beyond the volcanic arc along the entire strike of the Cascadia subduction zone. Higher frequency active source seismic data also provides constraints on the crustal structure along the plate interface offshore. Two seismic datasets were used to image the plate interface structure along a line extending 100 km offshore central Washington. These are wide-angle reflections from ship-to-shore seismic data from the Ridge-To-Trench seismic cruise and receiver functions calculated from a densely spaced CI OBS focus array in a similar region. Active source seismic observations are consistent with reflections from the plate interface offshore indicating the presence of a P-wave velocity discontinuity. Until recently, there has been limited success in using the receiver function technique on OBS data. I avoid these traditional challenges by using OBS constructed with shielding deployed in shallow water on the continental shelf. These data have quieter horizontals and avoid water- and sediment-multiple contamination at the examined frequencies. The receiver functions are consistently modeled with a velocity structure that has a low velocity zone (LVZ) with elevated P to S-wave velocity ratios at the plate interface. A similar LVZ structure has been observed onshore and interpreted as a combination of elevated pore-fluid pressures or metasediments. This new offshore result indicates that the structure may persist updip indicating the plate interface may be weak. To focus more broadly on the entire subduction system, I calculate phase velocities from teleseismic Rayleigh waves from 20-100 s period across the entire onshore-offshore array. The shear-wave velocity model calculated from these data can provide constrains on the thermal structure of the lithosphere both prior to and during subduction of the Juan de Fuca plate. Using OBS data in this period band requires removal of tilt and compliance noise, two types of water-induced noise that affect long period data. To facilitate these corrections on large seismic arrays such as the CI, an automated quality control routine was developed for selecting noise windows for the calculation of the required transfer functions. These corrections typically involve either averaging out transient signals, which requires the assumption of stationarity of the noise over the long periods of time, or laborious hand selection of noise segments. This new method calculates transfer functions based on daily time series that exclude transient signals, but allows for the investigation of long-term variation over the course of an instrument's deployment. I interpret these new shoreline-crossing phase velocity maps in terms of the tectonics associated with the Cascadia subduction system. Major findings include that oceanic plate cooling models do not explain the velocities observed beneath the Juan de Fuca plate, that slow velocities in the forearc appear to be more prevalent in areas modeled to have experienced high slip in past Cascadia megathrust earthquakes, and along strike variations in phase velocity reflect variations in arc structure and backarc tectonics.

Connecting Interface Structure to Energy Level Alignment at Aqueous Semiconductor Interfaces

NASA Astrophysics Data System (ADS)

Hybertsen, Mark

Understanding structure-function relationships at aqueous semiconductor interfaces presents fundamental challenges, including the discovery of the key interface structure motifs themselves. Important examples include the alignment of electrochemical redox levels with the semiconductor band edges and the identification of catalytic active sites. We have developed a multistep approach, initially demonstrated for GaN, ZnO and their alloys, motivated by measured high efficiency for photocatalytic water oxidation. The interface structure is simulated using ab initio molecular dynamics (AIMD). The calculated, average interface dipole is combined with the GW approach from many-body perturbation theory to calculate the energy level alignment between the semiconductor band edges and the centroid of the occupied 1b1 energy level of water and thus, the electrochemical levels. Cluster models are used to study reaction pathways. The emergent interface motif is the full (GaN) or partial (ZnO) dissociated interface water layer. Here I will focus on the aqueous interfaces to the stable TiO2 anatase (101) and rutile (110) facets. The AIMD calculations reveal interface water dissociation and reassociation processes through distinct pathways: one direct at the interface and the other via a spectator water molecule from the hydration layer. Comparisons between the two interfaces shows that the energy landscape for these pathways depends on the local hydrogen bonding patterns and the interplay with the interface template. Combined results from different initial conditions and AIMD temperatures demonstrate a partially dissociated interface water layer in both cases. Specifically for rutile, structure and the GW-based analysis of the interface energy level alignment agree with experiment. Finally, hole localization at different interface structure motifs will be discussed. Work performed in collaboration with J. Lyons, N. Kharche, M. Ertem and J. Muckerman, done in part at the CFN, which is a U.S. DOE Office of Science Facility, at BNL under Contract No. DE-SC0012704 and with resources from NERSC under Contract No. DE-AC02-05CH11231.

Solution In-Line Alpha Counter (SILAC) Instruction Manual-Version 4.00

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steven M. Alferink; Joel E. Farnham; Malcolm M. Fowler

2002-06-01

The Solution In-Line Alpha Counter (SILAC) provides near real-time alpha activity measurements of aqueous solutions in gloveboxes located in the Plutonium Facility (TA-55) at Los Alamos National Laboratory (LANL). The SILAC detector and its interface software were first developed by Joel Farnham at LANL [1]. This instruction manual describes the features of the SILAC interface software and contains the schematic and fabrication instructions for the detector.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shoup, R.W.; Long, F.; Martin, T.H.

Sandia is developing PBFA-Z, a 20-MA driver for z-pinch experiments by replacing the water lines, insulator stack, and MITLs on PBFA II with new hardware. The design of the vacuum insulator stack was dictated by the drive voltage, the electric field stress and grading requirements, the water line and MITL interface requirements, and the machine operations and maintenance requirements. The insulator stack will consist of four separate modules, each of a different design because of different voltage drive and hardware interface requirements. The shape of the components in each module, i.e., grading rings, insulator rings, flux excluders, anode and cathodemore » conductors, and the design of the water line and MITL interfaces, were optimized by using the electrostatic analysis codes, ELECTRO and JASON. The time dependent performance of the insulator stack was evaluated using IVORY, a 2-D PIC code. This paper will describe the insulator stack design and present the results of the ELECTRO and IVORY analyses.« less

HITRAN Application Programming Interface (HAPI): A comprehensive approach to working with spectroscopic data

NASA Astrophysics Data System (ADS)

Kochanov, R. V.; Gordon, I. E.; Rothman, L. S.; Wcisło, P.; Hill, C.; Wilzewski, J. S.

2016-07-01

The HITRAN Application Programming Interface (HAPI) is presented. HAPI is a free Python library, which extends the capabilities of the HITRANonline interface (www.hitran.org) and can be used to filter and process the structured spectroscopic data. HAPI incorporates a set of tools for spectra simulation accounting for the temperature, pressure, optical path length, and instrument properties. HAPI is aimed to facilitate the spectroscopic data analysis and the spectra simulation based on the line-by-line data, such as from the HITRAN database [JQSRT (2013) 130, 4-50], allowing the usage of the non-Voigt line profile parameters, custom temperature and pressure dependences, and partition sums. The HAPI functions allow the user to control the spectra simulation and data filtering process via a set of the function parameters. HAPI can be obtained at its homepage www.hitran.org/hapi.

Automated placement of interfaces in conformational kinetics calculations using machine learning

NASA Astrophysics Data System (ADS)

Grazioli, Gianmarc; Butts, Carter T.; Andricioaei, Ioan

2017-10-01

Several recent implementations of algorithms for sampling reaction pathways employ a strategy for placing interfaces or milestones across the reaction coordinate manifold. Interfaces can be introduced such that the full feature space describing the dynamics of a macromolecule is divided into Voronoi (or other) cells, and the global kinetics of the molecular motions can be calculated from the set of fluxes through the interfaces between the cells. Although some methods of this type are exact for an arbitrary set of cells, in practice, the calculations will converge fastest when the interfaces are placed in regions where they can best capture transitions between configurations corresponding to local minima. The aim of this paper is to introduce a fully automated machine-learning algorithm for defining a set of cells for use in kinetic sampling methodologies based on subdividing the dynamical feature space; the algorithm requires no intuition about the system or input from the user and scales to high-dimensional systems.

Automated placement of interfaces in conformational kinetics calculations using machine learning.

PubMed

Grazioli, Gianmarc; Butts, Carter T; Andricioaei, Ioan

2017-10-21

Several recent implementations of algorithms for sampling reaction pathways employ a strategy for placing interfaces or milestones across the reaction coordinate manifold. Interfaces can be introduced such that the full feature space describing the dynamics of a macromolecule is divided into Voronoi (or other) cells, and the global kinetics of the molecular motions can be calculated from the set of fluxes through the interfaces between the cells. Although some methods of this type are exact for an arbitrary set of cells, in practice, the calculations will converge fastest when the interfaces are placed in regions where they can best capture transitions between configurations corresponding to local minima. The aim of this paper is to introduce a fully automated machine-learning algorithm for defining a set of cells for use in kinetic sampling methodologies based on subdividing the dynamical feature space; the algorithm requires no intuition about the system or input from the user and scales to high-dimensional systems.

Dielectric cracking produced by electromigration in microelectronic interconnects

NASA Astrophysics Data System (ADS)

Chiras, S.; Clarke, D. R.

2000-12-01

The development of stress during electromigration along Al lines, constrained within a dielectric in a coplanar test configuration, is measured. It is shown that, above a certain threshold current density, cracking of the dielectric is induced in the vicinity of the anode. Cracking of the dielectric leads to loss of mechanical constraint on the aluminum conductor which, in turn, leads to increases in electrical resistance with continued current flow. The electromigration-induced stresses are determined from the measured frequency shifts induced in a novel ruby strain sensor embedded immediately beneath the interconnect line on a sapphire substrate. The transparency of the sapphire substrate also facilitated the observation of a hitherto unreported form of dielectric cracking, namely cracking from the interconnect along internal interfaces. The observations of dielectric cracking are in agreement with a recent fracture mechanics model. Analysis of the stress data, together with the results of finite element calculations of the strain energy release rate for crack extension, gives a quantitative estimate of the effective valence Z*(=1.3±0.2) for aluminum.

Development of the Work-Family Interface Scale.

ERIC Educational Resources Information Center

Curbow, Barbara; McDonnell, Karen; Spratt, Kai; Griffin, Joan; Agnew, Jacqueline

2003-01-01

Developed and tested a 20-item measure of work-family interface with child care providers. Confirmed five factors: general overload, conflict of family to work, spillover of family to work, spillover of work to family, and conflict of work to family. Regression lines for low, medium, and high levels of work-family interface indicated that high…

A Public-Use, Full-Screen Interface for SPIRES Databases.

ERIC Educational Resources Information Center

Kriz, Harry M.

This paper describes the techniques for implementing a full-screen, custom SPIRES interface for a public-use library database. The database-independent protocol that controls the system is described in detail. Source code for an entire working application using this interface is included. The protocol, with less than 170 lines of procedural code,…

Designing a Visual Interface for Online Searching.

ERIC Educational Resources Information Center

Lin, Xia

1999-01-01

"MedLine Search Assistant" is a new interface for MEDLINE searching that improves both search precision and recall by helping the user convert a free text search to a controlled vocabulary-based search in a visual environment. Features of the interface are described, followed by details of the conceptual design and the physical design of…

Systematically evaluating interfaces for RNA-seq analysis from a life scientist perspective.

PubMed

Poplawski, Alicia; Marini, Federico; Hess, Moritz; Zeller, Tanja; Mazur, Johanna; Binder, Harald

2016-03-01

RNA-sequencing (RNA-seq) has become an established way for measuring gene expression in model organisms and humans. While methods development for refining the corresponding data processing and analysis pipeline is ongoing, protocols for typical steps have been proposed and are widely used. Several user interfaces have been developed for making such analysis steps accessible to life scientists without extensive knowledge of command line tools. We performed a systematic search and evaluation of such interfaces to investigate to what extent these can indeed facilitate RNA-seq data analysis. We found a total of 29 open source interfaces, and six of the more widely used interfaces were evaluated in detail. Central criteria for evaluation were ease of configuration, documentation, usability, computational demand and reporting. No interface scored best in all of these criteria, indicating that the final choice will depend on the specific perspective of users and the corresponding weighting of criteria. Considerable technical hurdles had to be overcome in our evaluation. For many users, this will diminish potential benefits compared with command line tools, leaving room for future improvement of interfaces. © The Author 2015. Published by Oxford University Press. For Permissions, please email: journals.permissions@oup.com.

Serial Interface through Stream Protocol on EPICS Platform for Distributed Control and Monitoring

NASA Astrophysics Data System (ADS)

Das Gupta, Arnab; Srivastava, Amit K.; Sunil, S.; Khan, Ziauddin

2017-04-01

Remote operation of any equipment or device is implemented in distributed systems in order to control and proper monitoring of process values. For such remote operations, Experimental Physics and Industrial Control System (EPICS) is used as one of the important software tool for control and monitoring of a wide range of scientific parameters. A hardware interface is developed for implementation of EPICS software so that different equipment such as data converters, power supplies, pump controllers etc. could be remotely operated through stream protocol. EPICS base was setup on windows as well as Linux operating system for control and monitoring while EPICS modules such as asyn and stream device were used to interface the equipment with standard RS-232/RS-485 protocol. Stream Device protocol communicates with the serial line with an interface to asyn drivers. Graphical user interface and alarm handling were implemented with Motif Editor and Display Manager (MEDM) and Alarm Handler (ALH) command line channel access utility tools. This paper will describe the developed application which was tested with different equipment and devices serially interfaced to the PCs on a distributed network.

The atomic simulation environment-a Python library for working with atoms.

PubMed

Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob; Castelli, Ivano E; Christensen, Rune; Dułak, Marcin; Friis, Jesper; Groves, Michael N; Hammer, Bjørk; Hargus, Cory; Hermes, Eric D; Jennings, Paul C; Bjerre Jensen, Peter; Kermode, James; Kitchin, John R; Leonhard Kolsbjerg, Esben; Kubal, Joseph; Kaasbjerg, Kristen; Lysgaard, Steen; Bergmann Maronsson, Jón; Maxson, Tristan; Olsen, Thomas; Pastewka, Lars; Peterson, Andrew; Rostgaard, Carsten; Schiøtz, Jakob; Schütt, Ole; Strange, Mikkel; Thygesen, Kristian S; Vegge, Tejs; Vilhelmsen, Lasse; Walter, Michael; Zeng, Zhenhua; Jacobsen, Karsten W

2017-07-12

The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

The atomic simulation environment—a Python library for working with atoms

NASA Astrophysics Data System (ADS)

Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob; Castelli, Ivano E.; Christensen, Rune; Dułak, Marcin; Friis, Jesper; Groves, Michael N.; Hammer, Bjørk; Hargus, Cory; Hermes, Eric D.; Jennings, Paul C.; Bjerre Jensen, Peter; Kermode, James; Kitchin, John R.; Leonhard Kolsbjerg, Esben; Kubal, Joseph; Kaasbjerg, Kristen; Lysgaard, Steen; Bergmann Maronsson, Jón; Maxson, Tristan; Olsen, Thomas; Pastewka, Lars; Peterson, Andrew; Rostgaard, Carsten; Schiøtz, Jakob; Schütt, Ole; Strange, Mikkel; Thygesen, Kristian S.; Vegge, Tejs; Vilhelmsen, Lasse; Walter, Michael; Zeng, Zhenhua; Jacobsen, Karsten W.

2017-07-01

The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple ‘for-loop’ construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

Pinyon, Version 0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ward, Logan; Hackenberg, Robert

2017-02-13

Pinyon is a tool that stores steps involved in creating a model derived from a collection of data. The main function of Pinyon is to store descriptions of calculations used to analyze or visualize the data in a database, and allow users to view the results of these calculations via a web interface. Additionally, users may also use the web interface to make adjustments to the calculations and rerun the entire collection of analysis steps automatically.

Molecular Dynamics Study of the Bulk and Interface Properties of Frother and Oil with Saltwater and Air

DOE PAGES

Chong, Leebyn; Lai, Yungchieh; Gray, McMahan; ...

2017-03-15

For water treatment purposes, the separation processes involving surfactants and crude oil at seawater-air interfaces are of importance for chemical and energy industries. Little progress has been made in understanding the nanoscale phenomena of surfactants on oily saltwater-air interfaces. This work focuses on using molecular dynamics with a united-atom force field to simulate the interface of linear alkane oil, saltwater, and air with three surfactant frothers: methyl isobutyl carbinol (MIBC), terpineol, and ethyl glycol butyl ether (EGBE). For each frother, although the calculated diffusivities and viscosities are lower than the expected experimental values, our results showed that diffusivity trends betweenmore » each frother agree with experiments but was not suitable for viscosity. Binary combinations of liquid (frother or saltwater)-air and liquid-liquid interfaces are equilibrated to study the density profiles and interfacial tensions. The calculated surface tensions of the frothers-air interfaces are like that of oil-air, but lower than that of saltwater-air. Only MIBC-air and terpineol-air interfaces agreed with our experimental measurements. For frother-saltwater interfaces, the calculated results showed that terpineol has interfacial tensions higher than those of the MIBC-saltwater. Here, the simulated results indicated that the frother-oil systems underwent mixing such that the density profiles depicted large interfacial thicknesses.« less

Molecular Dynamics Study of the Bulk and Interface Properties of Frother and Oil with Saltwater and Air

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chong, Leebyn; Lai, Yungchieh; Gray, McMahan

For water treatment purposes, the separation processes involving surfactants and crude oil at seawater-air interfaces are of importance for chemical and energy industries. Little progress has been made in understanding the nanoscale phenomena of surfactants on oily saltwater-air interfaces. This work focuses on using molecular dynamics with a united-atom force field to simulate the interface of linear alkane oil, saltwater, and air with three surfactant frothers: methyl isobutyl carbinol (MIBC), terpineol, and ethyl glycol butyl ether (EGBE). For each frother, although the calculated diffusivities and viscosities are lower than the expected experimental values, our results showed that diffusivity trends betweenmore » each frother agree with experiments but was not suitable for viscosity. Binary combinations of liquid (frother or saltwater)-air and liquid-liquid interfaces are equilibrated to study the density profiles and interfacial tensions. The calculated surface tensions of the frothers-air interfaces are like that of oil-air, but lower than that of saltwater-air. Only MIBC-air and terpineol-air interfaces agreed with our experimental measurements. For frother-saltwater interfaces, the calculated results showed that terpineol has interfacial tensions higher than those of the MIBC-saltwater. Here, the simulated results indicated that the frother-oil systems underwent mixing such that the density profiles depicted large interfacial thicknesses.« less

Thermal transport across metal silicide-silicon interfaces: First-principles calculations and Green's function transport simulations

NASA Astrophysics Data System (ADS)

Sadasivam, Sridhar; Ye, Ning; Feser, Joseph P.; Charles, James; Miao, Kai; Kubis, Tillmann; Fisher, Timothy S.

2017-02-01

Heat transfer across metal-semiconductor interfaces involves multiple fundamental transport mechanisms such as elastic and inelastic phonon scattering, and electron-phonon coupling within the metal and across the interface. The relative contributions of these different transport mechanisms to the interface conductance remains unclear in the current literature. In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of the different scattering mechanisms to the thermal interface conductance of epitaxial CoSi2-Si interfaces. An important development in the present work is the direct computation of interfacial bonding from density functional perturbation theory (DFPT) and hence the avoidance of commonly used "mixing rules" to obtain the cross-interface force constants from bulk material force constants. Another important algorithmic development is the integration of the recursive Green's function (RGF) method with Büttiker probe scattering that enables computationally efficient simulations of inelastic phonon scattering and its contribution to the thermal interface conductance. First-principles calculations of electron-phonon coupling reveal that cross-interface energy transfer between metal electrons and atomic vibrations in the semiconductor is mediated by delocalized acoustic phonon modes that extend on both sides of the interface, and phonon modes that are localized inside the semiconductor region of the interface exhibit negligible coupling with electrons in the metal. We also provide a direct comparison between simulation predictions and experimental measurements of thermal interface conductance of epitaxial CoSi2-Si interfaces using the time-domain thermoreflectance technique. Importantly, the experimental results, performed across a wide temperature range, only agree well with predictions that include all transport processes: elastic and inelastic phonon scattering, electron-phonon coupling in the metal, and electron-phonon coupling across the interface.

The Measurement of the Surface Energy of Solids by Sessile Drop Accelerometry

NASA Astrophysics Data System (ADS)

Calvimontes, Alfredo

2018-05-01

A new physical method, the sessile drop accelerometry (SDACC) for the study and measurement of the interfacial energies of solid-liquid-gas systems, is tested and discussed in this study. The laboratory instrument and technique—a combination of a drop shape analyzer with high-speed camera and a laboratory drop tower- and the evaluation algorithms, were designed to calculate the interfacial energies as a function of the geometrical changes of a sessile droplet shape due to the effect of "switching off" gravity during the experiment. The method bases on Thermodynamics of Interfaces and differs from the conventional approach of the two hundred-years-old Young's equation in that it assumes a thermodynamic equilibrium between interfaces, rather than a balance of tensions on a point of the solid-liquid-gas contour line. A comparison of the mathematical model that supports the method with the widely accepted Young`s equation is discussed in detail in this study. The method opens new possibilities to develop surface characterization procedures by submitting the solid-liquid-system to artificial generated and uniform force fields.

Phase-field crystal simulation facet and branch crystal growth

NASA Astrophysics Data System (ADS)

Chen, Zhi; Wang, Zhaoyang; Gu, Xinrui; Chen, Yufei; Hao, Limei; de Wit, Jos; Jin, Kexin

2018-05-01

Phase-field crystal model with one mode is introduced to describe morphological transition. The relationship between growth morphology and smooth density distribution was investigated. The results indicate that the pattern selection of dendrite growth is caused by the competition between interface energy anisotropy and interface kinetic anisotropy based on the 2D phase diagram. When the calculation time increases, the crystal grows to secondary dendrite at the dimensionless undercooling equal to - 0.4. Moreover, when noise is introduced in the growth progress, the symmetry is broken in the growth mode, and there becomes irregular fractal-like growth morphology. Furthermore, the single crystal shape develops into polycrystalline when the noise amplitude is large enough. When the dimensionless undercooling is less than - 0.3, the noise has a significant effect on the growth shape. In addition, the growth velocity of crystal near to liquid phase line is slow, while the shape far away from the liquid adapts to fast growth. Based on the simulation results, the method was proved to be effective, and it can easily obtain different crystal shapes by choosing the different points in 2D phase diagram.

relaxGUI: a new software for fast and simple NMR relaxation data analysis and calculation of ps-ns and μs motion of proteins.

PubMed

Bieri, Michael; d'Auvergne, Edward J; Gooley, Paul R

2011-06-01

Investigation of protein dynamics on the ps-ns and μs-ms timeframes provides detailed insight into the mechanisms of enzymes and the binding properties of proteins. Nuclear magnetic resonance (NMR) is an excellent tool for studying protein dynamics at atomic resolution. Analysis of relaxation data using model-free analysis can be a tedious and time consuming process, which requires good knowledge of scripting procedures. The software relaxGUI was developed for fast and simple model-free analysis and is fully integrated into the software package relax. It is written in Python and uses wxPython to build the graphical user interface (GUI) for maximum performance and multi-platform use. This software allows the analysis of NMR relaxation data with ease and the generation of publication quality graphs as well as color coded images of molecular structures. The interface is designed for simple data analysis and management. The software was tested and validated against the command line version of relax.

A Natural Interaction Interface for UAVs Using Intuitive Gesture Recognition

NASA Technical Reports Server (NTRS)

Chandarana, Meghan; Trujillo, Anna; Shimada, Kenji; Allen, Danette

2016-01-01

The popularity of unmanned aerial vehicles (UAVs) is increasing as technological advancements boost their favorability for a broad range of applications. One application is science data collection. In fields like Earth and atmospheric science, researchers are seeking to use UAVs to augment their current portfolio of platforms and increase their accessibility to geographic areas of interest. By increasing the number of data collection platforms UAVs will significantly improve system robustness and allow for more sophisticated studies. Scientists would like be able to deploy an available fleet of UAVs to fly a desired flight path and collect sensor data without needing to understand the complex low-level controls required to describe and coordinate such a mission. A natural interaction interface for a Ground Control System (GCS) using gesture recognition is developed to allow non-expert users (e.g., scientists) to define a complex flight path for a UAV using intuitive hand gesture inputs from the constructed gesture library. The GCS calculates the combined trajectory on-line, verifies the trajectory with the user, and sends it to the UAV controller to be flown.

First-principles study of the effects of Silicon doping on the Schottky barrier of TiSi2/Si interfaces

NASA Astrophysics Data System (ADS)

Wang, Han; Silva, Eduardo; West, Damien; Sun, Yiyang; Restrepo, Oscar; Zhang, Shengbai; Kota, Murali

As scaling of semiconductor devices is pursued in order to improve power efficiency, quantum effects due to the reduced dimensions on devices have become dominant factors in power, performance, and area scaling. In particular, source/drain contact resistance has become a limiting factor in the overall device power efficiency and performance. As a consequence, techniques such as heavy doping of source and drain have been explored to reduce the contact resistance, thereby shrinking the width of depletion region and lowering the Schottky barrier height. In this work, we study the relation between doping in Silicon and the Schottky barrier of a TiSi2/Si interface with first-principles calculation. Virtual Crystal Approximation (VCA) is used to calculate the average potential of the interface with varying doping concentration, while the I-V curve for the corresponding interface is calculated with a generalized one-dimensional transfer matrix method. The relation between substitutional and interstitial Boron and Phosphorus dopant near the interface, and their effect on tuning the Schottky barrier is studied. These studies provide insight to the type of doping and the effect of dopant segregation to optimize metal-semiconductor interface resistance.

XMGR5 users manual

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, K.R.; Fisher, J.E.

1997-03-01

ACE/gr is XY plotting tool for workstations or X-terminals using X. A few of its features are: User defined scaling, tick marks, labels, symbols, line styles, colors. Batch mode for unattended plotting. Read and write parameters used during a session. Polynomial regression, splines, running averages, DFT/FFT, cross/auto-correlation. Hardcopy support for PostScript, HP-GL, and FrameMaker.mif format. While ACE/gr has a convenient point-and-click interface, most parameter settings and operations are available through a command line interface (found in Files/Commands).

MMS observations of guide field reconnection at the interface between colliding reconnection jets inside flux rope-like structures at the magnetopause

NASA Astrophysics Data System (ADS)

Oieroset, M.; Phan, T.; Haggerty, C. C.; Shay, M.; Eastwood, J. P.; Gershman, D. J.; Drake, J. F.; Fujimoto, M.; Ergun, R.; Mozer, F.; Oka, M.; Torbert, R. B.; Burch, J. L.; Wang, S.; Chen, L. J.; Swisdak, M.; Pollock, C. J.; Dorelli, J.; Fuselier, S. A.; Lavraud, B.; Kacem, I.; Giles, B. L.; Moore, T. E.; Saito, Y.; Avanov, L. A.; Paterson, W. R.; Strangeway, R. J.; Schwartz, S. J.; Khotyaintsev, Y. V.; Lindqvist, P. A.; Malakit, K.

2017-12-01

The formation and evolution of magnetic flux ropes is of critical importance for a number of collisionless plasma phenomena. At the dayside magnetopause flux rope-like structures can form between two X-lines. The two X-lines produce converging plasma jets. At the interface between the colliding jets a compressed current sheet can form, which in turn can undergo reconnection. We present MMS observations of the exhaust and diffusion region of such reconnection.

Integration of a vision-based tracking platform, visual instruction, and error analysis models for an efficient billiard training system

NASA Astrophysics Data System (ADS)

Shih, Chihhsiong; Hsiung, Pao-Ann; Wan, Chieh-Hao; Koong, Chorng-Shiuh; Liu, Tang-Kun; Yang, Yuanfan; Lin, Chu-Hsing; Chu, William Cheng-Chung

2009-02-01

A billiard ball tracking system is designed to combine with a visual guide interface to instruct users for a reliable strike. The integrated system runs on a PC platform. The system makes use of a vision system for cue ball, object ball and cue stick tracking. A least-squares error calibration process correlates the real-world and the virtual-world pool ball coordinates for a precise guidance line calculation. Users are able to adjust the cue stick on the pool table according to a visual guidance line instruction displayed on a PC monitor. The ideal visual guidance line extended from the cue ball is calculated based on a collision motion analysis. In addition to calculating the ideal visual guide, the factors influencing selection of the best shot among different object balls and pockets are explored. It is found that a tolerance angle around the ideal line for the object ball to roll into a pocket determines the difficulty of a strike. This angle depends in turn on the distance from the pocket to the object, the distance from the object to the cue ball, and the angle between these two vectors. Simulation results for tolerance angles as a function of these quantities are given. A selected object ball was tested extensively with respect to various geometrical parameters with and without using our integrated system. Players with different proficiency levels were selected for the experiment. The results indicate that all players benefit from our proposed visual guidance system in enhancing their skills, while low-skill players show the maximum enhancement in skill with the help of our system. All exhibit enhanced maximum and average hit-in rates. Experimental results on hit-in rates have shown a pattern consistent with that of the analysis. The hit-in rate is thus tightly connected with the analyzed tolerance angles for sinking object balls into a target pocket. These results prove the efficiency of our system, and the analysis results can be used to attain an efficient game-playing strategy.

A preliminary study of in-house Monte Carlo simulations: an integrated Monte Carlo verification system.

PubMed

Mukumoto, Nobutaka; Tsujii, Katsutomo; Saito, Susumu; Yasunaga, Masayoshi; Takegawa, Hideki; Yamamoto, Tokihiro; Numasaki, Hodaka; Teshima, Teruki

2009-10-01

To develop an infrastructure for the integrated Monte Carlo verification system (MCVS) to verify the accuracy of conventional dose calculations, which often fail to accurately predict dose distributions, mainly due to inhomogeneities in the patient's anatomy, for example, in lung and bone. The MCVS consists of the graphical user interface (GUI) based on a computational environment for radiotherapy research (CERR) with MATLAB language. The MCVS GUI acts as an interface between the MCVS and a commercial treatment planning system to import the treatment plan, create MC input files, and analyze MC output dose files. The MCVS consists of the EGSnrc MC codes, which include EGSnrc/BEAMnrc to simulate the treatment head and EGSnrc/DOSXYZnrc to calculate the dose distributions in the patient/phantom. In order to improve computation time without approximations, an in-house cluster system was constructed. The phase-space data of a 6-MV photon beam from a Varian Clinac unit was developed and used to establish several benchmarks under homogeneous conditions. The MC results agreed with the ionization chamber measurements to within 1%. The MCVS GUI could import and display the radiotherapy treatment plan created by the MC method and various treatment planning systems, such as RTOG and DICOM-RT formats. Dose distributions could be analyzed by using dose profiles and dose volume histograms and compared on the same platform. With the cluster system, calculation time was improved in line with the increase in the number of central processing units (CPUs) at a computation efficiency of more than 98%. Development of the MCVS was successful for performing MC simulations and analyzing dose distributions.

Simulation of drop movement over an inclined surface using smoothed particle hydrodynamics.

PubMed

Das, Arup K; Das, Prasanta K

2009-10-06

Smoothed particle hydrodynamics (SPH) is used to numerically simulate the movement of drops down an inclined plane. Diffuse interfaces have been assumed for tracking the motion of the contact line. The asymmetric shape of the three-dimensional drop and the variation of contact angle along its periphery can be calculated using the simulation. During the motion of a liquid drop down an inclined plane, an internal circulation of liquid particles is observed due to gravitational pull which causes periodic change in the drop shape. The critical angle of inclination required for the inception of drop motion is also evaluated for different fluids as a function of drop volume. The numerical predictions exhibit a good agreement with the published experimental results.

Multi-camera synchronization core implemented on USB3 based FPGA platform

NASA Astrophysics Data System (ADS)

Sousa, Ricardo M.; Wäny, Martin; Santos, Pedro; Dias, Morgado

2015-03-01

Centered on Awaiba's NanEye CMOS image sensor family and a FPGA platform with USB3 interface, the aim of this paper is to demonstrate a new technique to synchronize up to 8 individual self-timed cameras with minimal error. Small form factor self-timed camera modules of 1 mm x 1 mm or smaller do not normally allow external synchronization. However, for stereo vision or 3D reconstruction with multiple cameras as well as for applications requiring pulsed illumination it is required to synchronize multiple cameras. In this work, the challenge of synchronizing multiple selftimed cameras with only 4 wire interface has been solved by adaptively regulating the power supply for each of the cameras. To that effect, a control core was created to constantly monitor the operating frequency of each camera by measuring the line period in each frame based on a well-defined sampling signal. The frequency is adjusted by varying the voltage level applied to the sensor based on the error between the measured line period and the desired line period. To ensure phase synchronization between frames, a Master-Slave interface was implemented. A single camera is defined as the Master, with its operating frequency being controlled directly through a PC based interface. The remaining cameras are setup in Slave mode and are interfaced directly with the Master camera control module. This enables the remaining cameras to monitor its line and frame period and adjust their own to achieve phase and frequency synchronization. The result of this work will allow the implementation of smaller than 3mm diameter 3D stereo vision equipment in medical endoscopic context, such as endoscopic surgical robotic or micro invasive surgery.

Image synchronization for 3D application using the NanEye sensor

NASA Astrophysics Data System (ADS)

Sousa, Ricardo M.; Wäny, Martin; Santos, Pedro; Dias, Morgado

2015-03-01

Based on Awaiba's NanEye CMOS image sensor family and a FPGA platform with USB3 interface, the aim of this paper is to demonstrate a novel technique to perfectly synchronize up to 8 individual self-timed cameras. Minimal form factor self-timed camera modules of 1 mm x 1 mm or smaller do not generally allow external synchronization. However, for stereo vision or 3D reconstruction with multiple cameras as well as for applications requiring pulsed illumination it is required to synchronize multiple cameras. In this work, the challenge to synchronize multiple self-timed cameras with only 4 wire interface has been solved by adaptively regulating the power supply for each of the cameras to synchronize their frame rate and frame phase. To that effect, a control core was created to constantly monitor the operating frequency of each camera by measuring the line period in each frame based on a well-defined sampling signal. The frequency is adjusted by varying the voltage level applied to the sensor based on the error between the measured line period and the desired line period. To ensure phase synchronization between frames of multiple cameras, a Master-Slave interface was implemented. A single camera is defined as the Master entity, with its operating frequency being controlled directly through a PC based interface. The remaining cameras are setup in Slave mode and are interfaced directly with the Master camera control module. This enables the remaining cameras to monitor its line and frame period and adjust their own to achieve phase and frequency synchronization. The result of this work will allow the realization of smaller than 3mm diameter 3D stereo vision equipment in medical endoscopic context, such as endoscopic surgical robotic or micro invasive surgery.

Spin-polarized two-dimensional electron gas at GdTi O3/SrTi O3 interfaces: Insight from first-principles calculations

NASA Astrophysics Data System (ADS)

Betancourt, J.; Paudel, T. R.; Tsymbal, E. Y.; Velev, J. P.

2017-07-01

Two-dimensional electron gases (2DEGs) at oxide interfaces have been a topic of intensive research due to their high carrier mobility and strong confinement. Additionally, strong correlations in the oxide materials can give rise to new and interesting physics, such as magnetism and metal-insulator transitions at the interface. Using first-principles calculations based on density functional theory, we demonstrate the presence of a highly spin-polarized 2DEG at the interface between the Mott insulator GdTi O3 and a band insulator SrTi O3 . The strong correlations in the dopant cause ferromagnetic alignment of the interface Ti atoms and result in a fully spin-polarized 2DEG. The 2DEG consists of two types of carriers distinguished by their orbital character. The majority of the interface charge is strongly localized on the Ti dx y orbitals at the interface and a smaller fraction resides on the delocalized Ti dx z ,y z states.

Colloidal Particles at Fluid Interfaces and the Interface of Colloidal Fluids

NASA Astrophysics Data System (ADS)

McGorty, Ryan

Holographic microscopy is a unifying theme in the different projects discussed in this thesis. The technique allows one to observe microscopic objects, like colloids and droplets, in a three-dimensional (3D) volume. Unlike scanning 3D optical techniques, holography captures a sample's 3D information in a single image: the hologram. Therefore, one can capture 3D information at video frame rates. The price for such speed is paid in computation time. The 3D information must be extracted from the image by methods such as reconstruction or fitting the hologram to scattering calculations. Using holography, we observe a single colloidal particle approach, penetrate and then slowly equilibrate at an oil--water interface. Because the particle moves along the optical axis (z-axis) and perpendicular to the interface holography is used to determine its position. We are able to locate the particle's z-position to within a few nanometers with a time resolution below a millisecond. We find that the capillary force pulling the particle into the interface is not balanced by a hydrodynamic force. Rather, a larger-than-viscous dissipation associated with the three-phase contact-line slipping over the particle's surface results in equilibration on time scales orders of magnitude longer than the minute time scales over which our setup allows us to examine. A separate project discussed here also examines colloidal particles and fluid-fluid interfaces. But the fluids involved are composed of colloids. With a colloid and polymer water-based mixture we study the phase separation of the colloid-rich (or liquid) and colloid-poor (or gas) region. In comparison to the oil--water interface in the previously mentioned project, the interface between the colloidal liquid and gas phases has a surface tension nearly six orders of magnitude smaller. So interfacial fluctuations are observable under microscopy. We also use holographic microscopy to study this system but not to track particles with great time and spatial resolution. Rather, holography allows us to observe nucleation of the liquid phase occurring throughout our sample volume.

Explicit tracking of uncertainty increases the power of quantitative rule-of-thumb reasoning in cell biology.

PubMed

Johnston, Iain G; Rickett, Benjamin C; Jones, Nick S

2014-12-02

Back-of-the-envelope or rule-of-thumb calculations involving rough estimates of quantities play a central scientific role in developing intuition about the structure and behavior of physical systems, for example in so-called Fermi problems in the physical sciences. Such calculations can be used to powerfully and quantitatively reason about biological systems, particularly at the interface between physics and biology. However, substantial uncertainties are often associated with values in cell biology, and performing calculations without taking this uncertainty into account may limit the extent to which results can be interpreted for a given problem. We present a means to facilitate such calculations where uncertainties are explicitly tracked through the line of reasoning, and introduce a probabilistic calculator called CALADIS, a free web tool, designed to perform this tracking. This approach allows users to perform more statistically robust calculations in cell biology despite having uncertain values, and to identify which quantities need to be measured more precisely to make confident statements, facilitating efficient experimental design. We illustrate the use of our tool for tracking uncertainty in several example biological calculations, showing that the results yield powerful and interpretable statistics on the quantities of interest. We also demonstrate that the outcomes of calculations may differ from point estimates when uncertainty is accurately tracked. An integral link between CALADIS and the BioNumbers repository of biological quantities further facilitates the straightforward location, selection, and use of a wealth of experimental data in cell biological calculations. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

Closed-form analysis of fiber-matrix interface stresses under thermo-mechanical loadings

NASA Technical Reports Server (NTRS)

Naik, Rajiv A.; Crews, John H., Jr.

1992-01-01

Closed form techniques for calculating fiber matrix (FM) interface stresses, using repeating square and diamond regular arrays, were presented for a unidirectional composite under thermo-mechanical loadings. An Airy's stress function micromechanics approach from the literature, developed for calculating overall composite moduli, was extended in the present study to compute FM interface stresses for a unidirectional graphite/epoxy (AS4/3501-6) composite under thermal, longitudinal, transverse, transverse shear, and longitudinal shear loadings. Comparison with finite element results indicate excellent agreement of the FM interface stresses for the square array. Under thermal and longitudinal loading, the square array has the same FM peak stresses as the diamond array. The square array predicted higher stress concentrations under transverse normal and longitudinal shear loadings than the diamond array. Under transverse shear loading, the square array had a higher stress concentration while the diamond array had a higher radial stress concentration. Stress concentration factors under transverse shear and longitudinal shear loadings were very sensitive to fiber volume fraction. The present analysis provides a simple way to calculate accurate FM interface stresses for both the square and diamond array configurations.

Vibration-Rotation Bands of HF and DF

DTIC Science & Technology

1977-09-23

98 IZa. Comparison of Observed and Calculated Line Positions of HF, Av = I Sequence ........................... 99 f2b. Comparison of Observed and...Calculated Line Positions of HF, Av = 2 Sequence ........................... 102 12c. Comparison of Observed and Calculated Line Positions of HF, Av = 3...Sequence ........................... 107 i2d. Comparison of Observed and Calculated Line Positions ofHF, Av = 4 Sequence ........................... fi

SU-E-T-800: Verification of Acurose XB Dose Calculation Algorithm at Air Cavity-Tissue Interface Using Film Measurement for Small Fields of 6-MV Flattening Filter-Free Beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kang, S; Suh, T; Chung, J

2015-06-15

Purpose: To verify the dose accuracy of Acuros XB (AXB) dose calculation algorithm at air-tissue interface using inhomogeneous phantom for 6-MV flattening filter-free (FFF) beams. Methods: An inhomogeneous phantom included air cavity was manufactured for verifying dose accuracy at the air-tissue interface. The phantom was composed with 1 and 3 cm thickness of air cavity. To evaluate the central axis doses (CAD) and dose profiles of the interface, the dose calculations were performed for 3 × 3 and 4 × 4 cm{sup 2} fields of 6 MV FFF beams with AAA and AXB in Eclipse treatment plainning system. Measurements inmore » this region were performed with Gafchromic film. The root mean square errors (RMSE) were analyzed with calculated and measured dose profile. Dose profiles were divided into inner-dose profile (>80%) and penumbra (20% to 80%) region for evaluating RMSE. To quantify the distribution difference, gamma evaluation was used and determined the agreement with 3%/3mm criteria. Results: The percentage differences (%Diffs) between measured and calculated CAD in the interface, AXB shows more agreement than AAA. The %Diffs were increased with increasing the thickness of air cavity size and it is similar for both algorithms. In RMSEs of inner-profile, AXB was more accurate than AAA. The difference was up to 6 times due to overestimation by AAA. RMSEs of penumbra appeared to high difference for increasing the measurement depth. Gamma agreement also presented that the passing rates decreased in penumbra. Conclusion: This study demonstrated that the dose calculation with AXB shows more accurate than with AAA for the air-tissue interface. The 2D dose distributions with AXB for both inner-profile and penumbra showed better agreement than with AAA relative to variation of the measurement depths and air cavity sizes.« less

Atomic-scale structural and electronic properties of SrTiO3/GaAs interfaces: A combined STEM-EELS and first-principles study

NASA Astrophysics Data System (ADS)

Hong, Liang; Bhatnagar, Kunal; Droopad, Ravi; Klie, Robert F.; Öǧüt, Serdar

2017-07-01

The electronic properties of epitaxial oxide thin films grown on compound semiconductors are largely determined by the interfacial atomic structure, as well as the thermodynamic conditions during synthesis. Ferroelectric polarization and Fermi-level pinning in SrTiO3 films have been attributed to the presence of oxygen vacancies at the oxide/semiconductor interface. Here, we present scanning transmission electron microscopy (STEM) and electron energy-loss spectroscopy analyses of GaAs films grown on SrTiO3 combined with first-principles calculations to determine the atomic and electronic structures of the SrTiO3/GaAs interfaces. An atomically abrupt SrO/As interface is observed and the interfacial SrO layer is found to be O-deficient. First-principles density functional theory (DFT) calculations show SrO/Ga and Sr/As interfaces are favorable under O-rich and O-poor conditions, respectively. The SrO/Ga interface is reconstructed via the formation of Ga-Ga dimers while the Sr/As interface is abrupt and consistent with the experiment. DFT calculations further reveal that intrinsic two-dimensional electron gas (2DEG) forms in both SrO/Ga and Sr/As interfaces, and the Fermi level is pinned to the localized 2DEG states. Interfacial O vacancies can enhance the 2DEG density while it is possible for Ga/As vacancies to unpin the Fermi level from the 2DEG states.

Stress Analysis and Permeability Testing of Cryogenic Composite Feed Line

NASA Technical Reports Server (NTRS)

Chu, Tsuchin Philip

1999-01-01

For the next generation Single-Stage-To-Orbit (SSTO) Reusable Launch Vehicle (RLV), the use of advanced composite materials is highly desirable and critical to the success of the mission. NASA Marshall Space Flight Center (MSFC) has been working with the aerospace industry for many years to develop and demonstrate the cryogenic composite propellant tanks and feed lines technologies. A 50.8-mm diameter composite feed line for the Clipper Graham (DCY.A) was developed and tested. The purpose of the program is to demonstrate the LH2 permeability, composite to composite and metal joints, as well as composite flange interface of the composite feed line. Stress analysis and permeability testing have been performed on this article. Recently, a larger composite feed line design is being investigated and developed at MSFC for potential use in future RLV. The diameter of the feed line is 203 mm and the overall length is approximately 2.2 meters. This one piece unlined feed line consists of three straight tubular sections joined by two 90 degree elbows. The material chosen is IM7/977-3 prepreg fabric. The lay-up pattern is [0/90, plus or minus 45]s and is built up to 18 plies to the flanges at both ends. A preliminary stress analysis has been conducted to identify potential critical stresses and to develop the finite element analysis (FEA) capability of composite feed lines. As expected, the critical stresses occurred at the rims of some flange holes and the onset of the tapered tubular sections. Further analysis is required to determine the loads, flange deflection, vibration, and combined maximum loads. Two permeability-testing apparatuses were also designed for both flat panel specimens and curved feed line sections after impact damage. A larger permeant gas exposed area is required to accurately determine the effect of impact damage on the permeability of the feed line materials. The flat panel tester was fabricated and assembled. Three test coupons were made of graphite/epoxy plain weave prepreg and unidirectional prepreg. The flow rate was calculated by measuring the change of manometer fluid height per unit time. The permeability of the coupons is then calculated according to Darcy's Law. The pressure increase due to the head rise in the manometer was not considered for the initial estimation. The result of the unidirectional composite coupon agreed with that obtained from the DC-XA feed line testing of a similar material. Further improvement on the design may be required to improve the accuracy and efficiency of permeability testing.

Simulation of the Thermal Response of Externally Cooled Ordnance Engulfed in Large Aviation Fuel Fires

DTIC Science & Technology

1990-09-01

400j.GE T (Io 1Q0 .(MELT ViH N- T ?A( 11 3 7( 2,( 1 TBEFORE AVG TEMP(OF) L] SIDE INTERFACE TE.M1P CALCULATE THERMAL CONDUCTIVITY CALCULATION | L... ISTE a AVG TEMP EXPLOSIVE SIDE OF INTERFACE AE-0 SLIU INT 00726 ENERGY GENERATED IS. (INT).LT. T •ELT(EXPL) T 0 EI"E’rNG I CALCULATE NEWl TEMP WIlTH

Scaling analysis and SE simulation of the tilted cylinder-interface capillary interaction

NASA Astrophysics Data System (ADS)

Gao, S. Q.; Zhang, X. Y.; Zhou, Y. H.

2018-06-01

The capillary interaction induced by a tilted cylinder and interface is the basic configuration of many complex systems, such as micro-pillar arrays clustering, super-hydrophobicity of hairy surface, water-walking insects, and fiber aggregation. We systematically analyzed the scaling laws of tilt angle, contact angle, and cylinder radius on the contact line shape by SE simulation and experiment. The following in-depth analysis of the characteristic parameters (shift, stretch and distortion) of the deformed contact lines reveals the self-similar shape of contact line. Then a general capillary force scaling law is proposed to incredibly grasp all the simulated and experimental data by a quite straightforward ellipse approximation approach.

Programming PHREEQC calculations with C++ and Python a comparative study

USGS Publications Warehouse

Charlton, Scott R.; Parkhurst, David L.; Muller, Mike

2011-01-01

The new IPhreeqc module provides an application programming interface (API) to facilitate coupling of other codes with the U.S. Geological Survey geochemical model PHREEQC. Traditionally, loose coupling of PHREEQC with other applications required methods to create PHREEQC input files, start external PHREEQC processes, and process PHREEQC output files. IPhreeqc eliminates most of this effort by providing direct access to PHREEQC capabilities through a component object model (COM), a library, or a dynamically linked library (DLL). Input and calculations can be specified through internally programmed strings, and all data exchange between an application and the module can occur in computer memory. This study compares simulations programmed in C++ and Python that are tightly coupled with IPhreeqc modules to the traditional simulations that are loosely coupled to PHREEQC. The study compares performance, quantifies effort, and evaluates lines of code and the complexity of the design. The comparisons show that IPhreeqc offers a more powerful and simpler approach for incorporating PHREEQC calculations into transport models and other applications that need to perform PHREEQC calculations. The IPhreeqc module facilitates the design of coupled applications and significantly reduces run times. Even a moderate knowledge of one of the supported programming languages allows more efficient use of PHREEQC than the traditional loosely coupled approach.

CFD Models of a Serpentine Inlet, Fan, and Nozzle

NASA Technical Reports Server (NTRS)

Chima, R. V.; Arend, D. J.; Castner, R. S.; Slater, J. W.; Truax, P. P.

2010-01-01

Several computational fluid dynamics (CFD) codes were used to analyze the Versatile Integrated Inlet Propulsion Aerodynamics Rig (VIIPAR) located at NASA Glenn Research Center. The rig consists of a serpentine inlet, a rake assembly, inlet guide vanes, a 12-in. diameter tip-turbine driven fan stage, exit rakes or probes, and an exhaust nozzle with a translating centerbody. The analyses were done to develop computational capabilities for modeling inlet/fan interaction and to help interpret experimental data. Three-dimensional Reynolds averaged Navier-Stokes (RANS) calculations of the fan stage were used to predict the operating line of the stage, the effects of leakage from the turbine stream, and the effects of inlet guide vane (IGV) setting angle. Coupled axisymmetric calculations of a bellmouth, fan, and nozzle were used to develop techniques for coupling codes together and to investigate possible effects of the nozzle on the fan. RANS calculations of the serpentine inlet were coupled to Euler calculations of the fan to investigate the complete inlet/fan system. Computed wall static pressures along the inlet centerline agreed reasonably well with experimental data but computed total pressures at the aerodynamic interface plane (AIP) showed significant differences from the data. Inlet distortion was shown to reduce the fan corrected flow and pressure ratio, and was not completely eliminated by passage through the fan

Computer modelling of the surface tension of the gas-liquid and liquid-liquid interface.

PubMed

Ghoufi, Aziz; Malfreyt, Patrice; Tildesley, Dominic J

2016-03-07

This review presents the state of the art in molecular simulations of interfacial systems and of the calculation of the surface tension from the underlying intermolecular potential. We provide a short account of different methodological factors (size-effects, truncation procedures, long-range corrections and potential models) that can affect the results of the simulations. Accurate calculations are presented for the calculation of the surface tension as a function of the temperature, pressure and composition by considering the planar gas-liquid interface of a range of molecular fluids. In particular, we consider the challenging problems of reproducing the interfacial tension of salt solutions as a function of the salt molality; the simulations of spherical interfaces including the calculation of the sign and size of the Tolman length for a spherical droplet; the use of coarse-grained models in the calculation of the interfacial tension of liquid-liquid surfaces and the mesoscopic simulations of oil-water-surfactant interfacial systems.

Line defects on As2Se3-Chalcogenide photonic crystals for the design of all-optical power splitters and digital logic gates

NASA Astrophysics Data System (ADS)

Saghaei, Hamed; Zahedi, Abdulhamid; Karimzadeh, Rouhollah; Parandin, Fariborz

2017-10-01

In this paper, a triangular two-dimensional photonic crystal (PhC) of As2Se3-chalcogenide rods in air is presented and its photonic band diagram is calculated by plane wave method. In this structure, an optical waveguide is obtained by creating a line defect (eliminating rods) in diagonal direction of PhC. Numerical simulations based on finite difference time domain method show that when self-collimated beams undergo total internal reflection at the PhC-air interface, a total reflection of 90° occurs for the output beams. We also demonstrate that by decreasing the radius of As2Se3-chalcogenide instead of eliminating a diagonal line, a two-channel optical splitter will be designed. In this case, incoming self-collimated beams can be divided into the reflected and transmitted beams with arbitrary power ratio by adjusting the value of their radii. Based on these results, we propose a four-channel optical splitter using four line defects. The power ratio among output channels can be controlled systematically by varying the radius of rods in the line defects. We also demonstrate that by launching two optical sources with the same intensity and 90° phase difference from both perpendicular faces of the PhC, two logic OR and XOR gates will be achieved at the output channels. These optical devices have some applications in photonic integrated circuits for controlling and steering (managing) the light as desired.

Effects of the c-Si/a-SiO2 interfacial atomic structure on its band alignment: an ab initio study.

PubMed

Zheng, Fan; Pham, Hieu H; Wang, Lin-Wang

2017-12-13

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2 ) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containing Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2 , was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV.

Effects of the c-Si/a-SiO 2 interfacial atomic structure on its band alignment: an ab initio study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Fan; Pham, Hieu H.; Wang, Lin-Wang

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here in this study, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containingmore » Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2, was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV« less

Effects of the c-Si/a-SiO 2 interfacial atomic structure on its band alignment: an ab initio study

DOE PAGES

Zheng, Fan; Pham, Hieu H.; Wang, Lin-Wang

2017-11-13

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here in this study, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containingmore » Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2, was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV« less

Energy level alignment at the interfaces between typical electrodes and nucleobases: Al/adenine/indium-tin-oxide and Al/thymine/indium-tin-oxide

NASA Astrophysics Data System (ADS)

Lee, Younjoo; Lee, Hyunbok; Park, Soohyung; Yi, Yeonjin

2012-12-01

We investigated the interfacial electronic structures of Al/adenine/indium-tin-oxide (ITO) and Al/thymine/ITO using in situ ultraviolet and x-ray photoemission spectroscopy and density functional theory calculations. Adenine shows both an interface dipole and level bending, whereas thymine shows only an interface dipole in contact with ITO. In addition, thymine possesses a larger ionization energy than adenine. These are understood with delocalized π states confirmed with theoretical calculations. For the interface between nucleobases and Al, both nucleobases show a prominent reduction of the electron injection barrier from Al to each base in accordance with a downward level shift.

A finite-element model for moving contact line problems in immiscible two-phase flow

NASA Astrophysics Data System (ADS)

Kucala, Alec

2017-11-01

Accurate modeling of moving contact line (MCL) problems is imperative in predicting capillary pressure vs. saturation curves, permeability, and preferential flow paths for a variety of applications, including geological carbon storage (GCS) and enhanced oil recovery (EOR). The macroscale movement of the contact line is dependent on the molecular interactions occurring at the three-phase interface, however most MCL problems require resolution at the meso- and macro-scale. A phenomenological model must be developed to account for the microscale interactions, as resolving both the macro- and micro-scale would render most problems computationally intractable. Here, a model for the moving contact line is presented as a weak forcing term in the Navier-Stokes equation and applied directly at the location of the three-phase interface point. The moving interface is tracked with the level set method and discretized using the conformal decomposition finite element method (CDFEM), allowing for the surface tension and the wetting model to be computed at the exact interface location. A variety of verification test cases for simple two- and three-dimensional geometries are presented to validate the current MCL model, which can exhibit grid independence when a proper scaling for the slip length is chosen. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA-0003525.

High-Density Signal Interface Electromagnetic Radiation Prediction for Electromagnetic Compatibility Evaluation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Halligan, Matthew

Radiated power calculation approaches for practical scenarios of incomplete high- density interface characterization information and incomplete incident power information are presented. The suggested approaches build upon a method that characterizes power losses through the definition of power loss constant matrices. Potential radiated power estimates include using total power loss information, partial radiated power loss information, worst case analysis, and statistical bounding analysis. A method is also proposed to calculate radiated power when incident power information is not fully known for non-periodic signals at the interface. Incident data signals are modeled from a two-state Markov chain where bit state probabilities aremore » derived. The total spectrum for windowed signals is postulated as the superposition of spectra from individual pulses in a data sequence. Statistical bounding methods are proposed as a basis for the radiated power calculation due to the statistical calculation complexity to find a radiated power probability density function.« less

Comparison of Calculation and Experiment Implicates Significant Electrostatic Contributions to the Binding Stability of Barnase and Barstar

PubMed Central

Dong, Feng; Vijayakumar, M.; Zhou, Huan-Xiang

2003-01-01

The contributions of electrostatic interactions to the binding stability of barnase and barstar were studied by the Poisson-Boltzmann model with three different protocols: a), the dielectric boundary specified as the van der Waals (vdW) surface of the protein along with a protein dielectric constant (ɛp) of 4; b), the dielectric boundary specified as the molecular (i.e., solvent-exclusion (SE)) surface along with ɛp = 4; and c), “SE + ɛp = 20.” The “vdW + ɛp = 4” and “SE + ɛp = 20” protocols predicted an overall electrostatic stabilization whereas the “SE + ɛp = 4” protocol predicted an overall electrostatic destabilization. The “vdW + ɛp = 4” protocol was most consistent with experiment. It quantitatively reproduced the observed effects of 17 mutations neutralizing charged residues lining the binding interface and the measured coupling energies of six charge pairs across the interface and reasonably rationalized the experimental ionic strength and pH dependences of the binding constant. In contrast, the “SE + ɛp = 4” protocol predicted significantly larger coupling energies of charge pairs whereas the “SE + ɛp = 20” protocol did not predict any pH dependence. This study calls for further scrutiny of the different Poisson-Boltzmann protocols and demonstrates potential danger in drawing conclusions on electrostatic contributions based on a particular calculation protocol. PMID:12829463

GoPhast: a graphical user interface for PHAST

USGS Publications Warehouse

Winston, Richard B.

2006-01-01

GoPhast is a graphical user interface (GUI) for the USGS model PHAST. PHAST simulates multicomponent, reactive solute transport in three-dimensional, saturated, ground-water flow systems. PHAST can model both equilibrium and kinetic geochemical reactions. PHAST is derived from HST3D (flow and transport) and PHREEQC (geochemical calculations). The flow and transport calculations are restricted to constant fluid density and constant temperature. The complexity of the input required by PHAST makes manual construction of its input files tedious and error-prone. GoPhast streamlines the creation of the input file and helps reduce errors. GoPhast allows the user to define the spatial input for the PHAST flow and transport data file by drawing points, lines, or polygons on top, front, and side views of the model domain. These objects can have up to two associated formulas that define their extent perpendicular to the view plane, allowing the objects to be three-dimensional. Formulas are also used to specify the values of spatial data (data sets) both globally and for individual objects. Objects can be used to specify the values of data sets independent of the spatial and temporal discretization of the model. Thus, the grid and simulation periods for the model can be changed without respecifying spatial data pertaining to the hydrogeologic framework and boundary conditions. This report describes the operation of GoPhast and demonstrates its use with examples. GoPhast runs on Windows 2000, Windows XP, and Linux operating systems.

Neutron skyshine calculations with the integral line-beam method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gui, A.A.; Shultis, J.K.; Faw, R.E.

1997-10-01

Recently developed line- and conical-beam response functions are used to calculate neutron skyshine doses for four idealized source geometries. These calculations, which can serve as benchmarks, are compared with MCNP calculations, and the excellent agreement indicates that the integral conical- and line-beam method is an effective alternative to more computationally expensive transport calculations.

Surfactant effects on contact line alteration of a liquid drop in a capillary tube

NASA Astrophysics Data System (ADS)

Yulianti, K.; Marwati, R.

2018-05-01

In this paper, the effect of an insoluble surfactant on the moving contact line of an interface between two fluids filling a capillary tube is studied. The governing equations are the incompressible Navier-Stokes equations with the couple of Eulerian fluid variables and Lagrangian interfacial markers. In our model, capillary force plays a role in the fluids motion. Here, we propose that besides lowering the interfacial tension which affects the capillary force, the surfactant also decreases the surface tension between fluids and a solid surface. That condition is applied to the unbalanced Young condition at the contact line. The front-tracking method is used to solve numerically the free boundary motion of the interface. Results show that the surfactant has a significant effect on the motion of the contact line.

Reaction mechanisms at 4H-SiC/SiO2 interface during wet SiC oxidation

NASA Astrophysics Data System (ADS)

Akiyama, Toru; Hori, Shinsuke; Nakamura, Kohji; Ito, Tomonori; Kageshima, Hiroyuki; Uematsu, Masashi; Shiraishi, Kenji

2018-04-01

The reaction processes at the interface between SiC with 4H structure (4H-SiC) and SiO2 during wet oxidation are investigated by electronic structure calculations within the density functional theory. Our calculations for 4H-SiC/SiO2 interfaces with various orientations demonstrate characteristic features of the reaction depending on the crystal orientation of SiC: On the Si-face, the H2O molecule is stable in SiO2 and hardly reacts with the SiC substrate, while the O atom of H2O can form Si-O bonds at the C-face interface. Two OH groups are found to be at least necessary for forming new Si-O bonds at the Si-face interface, indicating that the oxidation rate on the Si-face is very low compared with that on the C-face. On the other hand, both the H2O molecule and the OH group are incorporated into the C-face interface, and the energy barrier for OH is similar to that for H2O. By comparing the calculated energy barriers for these reactants with the activation energies of oxide growth rate, we suggest the orientation-dependent rate-limiting processes during wet SiC oxidation.

Stability and charge separation of different CH3NH3SnI3/TiO2 interface: A first-principles study

NASA Astrophysics Data System (ADS)

Yang, Zhenzhen; Wang, Yuanxu; Liu, Yunyan

2018-05-01

Interface has an important effect on charge separation of perovskite solar cells. Using first-principles calculations, we studied several different interfaces between CH3NH3SnI3 and TiO2. The interfacial structure and electronic structure of these interfaces are thoroughly explored. We found that the SnI2/anatase (SnI2/A) system is more stable than the other three systems, because an anatase surface can make Snsbnd I bond faster restore to the pristine value than a rutile surface, and SnI2/A system has a smaller standard deviation. The calculated plane-averaged electrostatic potential and the density of states suggest that SnI2/anatase interface has a better separation of photo-generated electron-hole pairs.

Chemical mixing at “Al on Fe” and “Fe on Al” interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Süle, P.; Horváth, Z. E.; Kaptás, D.

2015-10-07

The chemical mixing at the “Al on Fe” and “Fe on Al” interfaces was studied by molecular dynamics simulations of the layer growth and by {sup 57}Fe Mössbauer spectroscopy. The concentration distribution along the layer growth direction was calculated for different crystallographic orientations, and atomically sharp “Al on Fe” interfaces were found when Al grows over (001) and (110) oriented Fe layers. The Al/Fe(111) interface is also narrow as compared to the intermixing found at the “Fe on Al” interfaces for any orientation. Conversion electron Mössbauer measurements of trilayers—Al/{sup 57}Fe/Al and Al/{sup 57}Fe/Ag grown simultaneously over Si(111) substrate by vacuummore » evaporation—support the results of the molecular dynamics calculations.« less

The DUV Stability of Superlattice-Doped CMOS Detector Arrays

NASA Technical Reports Server (NTRS)

Hoenk, M. E.; Carver, A.; Jones, T.; Dickie, M.; Cheng, P.; Greer, H. F.; Nikzad, S.; Sgro, J.

2013-01-01

In this paper, we present experimental results and band structure calculations that illuminate the unique properties of superlattice-doped detectors. Numerical band structure calculations are presented to analyze the dependencies of surface passivation on dopant profiles and interface trap densities (Figure 3). Experiments and calculations show that quantum-engineered surfaces, grown at JPL by low temperature molecular beam epitaxy, achieve a qualitative as well as quantitative uniqueness in their near-immunity to high densities of surface and interface traps.

Microprogrammable Data Acquisition and Probe Control System (MIDAS IV) with Application to Compressor Testing

DTIC Science & Technology

1976-03-01

and output is presently via a teletypewriter keyboard and paper-tape punch. A direct interface with the Hewlett-Packard HP 983OA calculator is a logical...Hewlett-Packard HP 9830A calculator is a logical modification of the systsi. CONTENTS I INTRODUCTION 12 II MIDAS 17 DATA ACQUISITDN AND CONTROL SYSTEM...interface with the Hewlett -Packard Model 9830 A calculator system for data reduction and presentation. The design of the system was initiated K v It. J. W

Calculations of Exchange Bias in Thin Films with Ferromagnetic/Antiferromagnetic Interfaces

NASA Astrophysics Data System (ADS)

Koon, N. C.

1997-06-01

A microscopic explanation of exchange bias in thin films with compensated ferro/antiferromagnetic interfaces is presented. Full micromagnetic calculations show the interfacial exchange coupling to be relatively strong with a perpendicular orientation between the ferro/antiferromagnetic axis directions, similar to the classic ``spin-flop'' state in bulk antiferromagnets. With reasonable parameters the calculations predict bias fields comparable to those observed and provide a possible explanation for both anomalous high field rotational hysteresis and recently discovered ``positive'' exchange bias.

Visual design for the user interface, Part 1: Design fundamentals.

PubMed

Lynch, P J

1994-01-01

Digital audiovisual media and computer-based documents will be the dominant forms of professional communication in both clinical medicine and the biomedical sciences. The design of highly interactive multimedia systems will shortly become a major activity for biocommunications professionals. The problems of human-computer interface design are intimately linked with graphic design for multimedia presentations and on-line document systems. This article outlines the history of graphic interface design and the theories that have influenced the development of today's major graphic user interfaces.

Transire, a Program for Generating Solid-State Interface Structures

DTIC Science & Technology

2017-09-14

function-based electron transport property calculator. Three test cases are presented to demonstrate the usage of Transire: the misorientation of the...graphene bilayer, the interface energy as a function of misorientation of copper grain boundaries, and electron transport transmission across the...gallium nitride/silicon carbide interface. 15. SUBJECT TERMS crystalline interface, electron transport, python, computational chemistry, grain boundary

Prediction of the interaction site on the surface of an isolated protein structure by analysis of side chain energy scores.

PubMed

Liang, Shide; Zhang, Jian; Zhang, Shicui; Guo, Huarong

2004-11-15

We show that residues at the interfaces of protein-protein complexes have higher side-chain energy than other surface residues. Eight different sets of protein complexes were analyzed. For each protein pair, the complex structure was used to identify the interface residues in the unbound monomer structures. Side-chain energy was calculated for each surface residue in the unbound monomer using our previously developed scoring function.1 The mean energy was calculated for the interface residues and the other surface residues. In 15 of the 16 monomers, the mean energy of the interface residues was higher than that of other surface residues. By decomposing the scoring function, we found that the energy term of the buried surface area of non-hydrogen-bonded hydrophilic atoms is the most important factor contributing to the high energy of the interface regions. In spite of lacking hydrophilic residues, the interface regions were found to be rich in buried non-hydrogen-bonded hydrophilic atoms. Although the calculation results could be affected by the inaccuracy of the scoring function, patch analysis of side-chain energy on the surface of an isolated protein may be helpful in identifying the possible protein-protein interface. A patch was defined as 20 residues surrounding the central residue on the protein surface, and patch energy was calculated as the mean value of the side-chain energy of all residues in the patch. In 12 of the studied monomers, the patch with the highest energy overlaps with the observed interface. The results are more remarkable when only three residues with the highest energy in a patch are averaged to derive the patch energy. All three highest-energy residues of the top energy patch belong to interfacial residues in four of the eight small protomers. We also found that the residue with the highest energy score on the surface of a small protomer is very possibly the key interaction residue. (c) 2004 Wiley-Liss, Inc.

Anisotropic elastic scattering of stripe/line-shaped scatters to two-dimensional electron gas: Model and illustrations in a nonpolar AlGaN/GaN hetero-junction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jinfeng, E-mail: jfzhang@xidian.edu.cn; Li, Yao; Yan, Ran

In a semiconductor hetero-junction, the stripe/line-shaped scatters located at the hetero-interface lead to the anisotropic transport of two-dimensional electron gas (2DEG). The elastic scattering of infinitely long and uniform stripe/line-shaped scatters to 2DEG is theoretically investigated based on a general theory of anisotropic 2DEG transport [J. Schliemann and D. Loss, Phys. Rev. B 68(16), 165311 (2003)], and the resulting 2DEG mobility along the applied electrical field is modeled to be a function of the angle between the field and the scatters. The anisotropy of the scattering and the mobility originate in essence from that the stripe/line-shaped scatters act upon themore » injecting two-dimensional wave vector by changing only its component perpendicular to the scatters. Three related scattering mechanisms in a nonpolar AlGaN/GaN hetero-junction are discussed as illustrations, including the striated morphology caused interface roughness scattering, and the polarization induced line charge dipole scattering and the misfit dislocation scattering at the AlGaN/GaN interface. Different anisotropic behaviors of the mobility limited by these scattering mechanisms are demonstrated, but analysis shows that all of them are determined by the combined effects of the anisotropic bare scattering potential and the anisotropic dielectric response of the 2DEG.« less

Spent nuclear fuel/water interface behavior: Alpha dose rate profile determination for model surfaces and microcracks by using Monte-Carlo methods

NASA Astrophysics Data System (ADS)

Tribet, M.; Mougnaud, S.; Jégou, C.

2017-05-01

This work aims to better understand the nature and evolution of energy deposits at the UO2/water reactional interface subjected to alpha irradiation, through an original approach based on Monte-Carlo-type simulations, using the MCNPX code. Such an approach has the advantage of describing the energy deposit profiles on both sides of the interface (UO2 and water). The calculations have been performed on simple geometries, with data from an irradiated UOX fuel (burnup of 47 GWd.tHM-1 and 15 years of alpha decay). The influence of geometric parameters such as the diameter and the calculation steps at the reactional interface are discussed, and the exponential laws to be used in practice are suggested. The case of cracks with various different apertures (from 5 to 35 μm) has also been examined and these calculations have also enabled new information on the mean range of radiolytic species in cracks, and thus on the local chemistry.

Growth and interface properties of Au Schottky contact on ZnO grown by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Asghar, M.; Mahmood, K.; Malik, Faisal; Hasan, M. A.

2013-06-01

In this paper, we have discussed the growth of ZnO by molecular beam epitaxy (MBE) and interface properties of Au Schottky contacts on grown sample. After the verification of structure and surface properties by X-Ray Diffraction (XRD) and Scanning Electron Microscope (SEM), respectively, Au metal contact was fabricated by e-beam evaporation to study contact properties. The high value of ideality factor (2.15) and barrier height (0.61 eV) at room temperature obtained by current-voltage (I-V) characteristics suggested the presence of interface states between metal and semiconductor. To confirm this observation we carried out frequency dependent capacitance-voltage (C-V) and conductance-voltage (G-V) demonstrated that the capacitance of diode decreased with increasing frequency. The reason of this behavior is related with density of interface states, series resistance and image force lowering. The C-2-V plot drawn to calculate the carrier concentration and barrier height with values 1.4×1016 cm-3 and 0.92 eV respectively. Again, high value of barrier height obtained from C-V as compared to the value obtained from I-V measurements revealed the presence of interface states. The density of these interface states (Dit) was calculated by well known Hill-Coleman method. The calculated value of Dit at 1 MHz frequency was 2×1012 eV-1 cm-2. The plot between interface states and frequency was also drawn which demonstrated that density of interface states had inverse proportion with measuring frequency.

Strain-induced phase and oxygen-vacancy stability in ionic interfaces from first-principles calculations

DOE PAGES

Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; ...

2014-12-03

Understanding interfacial chemistry is becoming crucial in materials design for heterointerfaces. Using density functional theory, we elucidate the effect of strained interfaces on phase and oxygen-vacancy stability for CeO2 | ZrO2, ThO2 | ZrO2 and CeO2 | ThO2 interfaces. The calculations show that ZrO2 transforms from cubic fluorite to the orthorhombic columbite under tensile strain providing evidence of a previous experimental speculation of an unrecognized ZrO2 phase. We also show that oxygen vacancies could be preferably stabilized on either side of the interface by manipulating strain. We predict that they are stable in tensile-strain, and unstable in compressivestrained materials.

Spin-polarized two-dimensional t2 g electron gas: Ab initio study of EuO interface with oxygen-deficient SrTi O3

NASA Astrophysics Data System (ADS)

Gao, Lingyuan; Demkov, Alexander A.

2018-03-01

Using first-principles calculations we predict the existence of a spin-polarized two-dimensional electron gas (2DEG) at the interface of a ferromagnetic insulator EuO and oxygen-deficient SrTi O3 . The carriers are generated by oxygen vacancies in SrTi O3 near the interface and have predominantly Ti-t2 g orbital character. At the interface, the split-off dx y-derived conduction band of SrTi O3 is fully spin-polarized and the in-gap vacancy-induced state, found below the conduction-band edge, is aligned ferromagnetically with EuO. The calculations suggest a possible mechanism for generating spin-polarized 2DEG for spintronic applications.

Molecular Dynamics Simulations of Adhesion at Epoxy Interfaces

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Clancy, Thomas C.; Hinkley, J. A.; Gates. T. S.

2008-01-01

The effect of moisture on adhesives used in aerospace applications can be modeled with chemically specific techniques such as molecular dynamics simulation. In the present study, the surface energy and work of adhesion are calculated for epoxy surfaces and interfaces, respectively, by using molecular dynamics simulation. Modifications are made to current theory to calculate the work of adhesion at the epoxy-epoxy interface with and without water. Quantitative agreement with experimental values is obtained for the surface energy and work of adhesion at the interface without water. The work of adhesion agrees qualitatively with the experimental values for the interface with water: the magnitude is reduced 15% with respect to the value for the interface without water. A variation of 26% in the magnitude is observed depending on the water configuration at a concentration of 1.6 wt%. The methods and modifications to the method that are employed to obtain these values are expected to be applicable for other epoxy adhesives to determine the effects of moisture uptake on their work of adhesion.

Half-metallicity at the (110) interface between a full Heusler alloy and GaAs

NASA Astrophysics Data System (ADS)

Nagao, Kazutaka; Miura, Yoshio; Shirai, Masafumi

2006-03-01

The electronic properties of Co2CrAl/GaAs interfaces are investigated by using first-principles calculations with density functional theory. It is found that spin polarization tends to remain relatively high at the (110) interface and reaches almost unity for a specific (110) interfacial structure. Furthermore, the nearly-half-metallic interface turns out to be the most stable of the (110) interfacial structures studied here. Spin polarization calculated only from the sp -projected density of states is also examined in order to eliminate the effects stemming from the localized d components. The analysis shows that the high spin polarization at the (110) interface owes little to the localized d component and, therefore, is expected to be fairly relevant to transport properties. Co2CrSi/GaAs , Co2MnSi/GaAs , and Co2MnGe/GaAs heterostructures are also investigated, and similar half-metal-like behavior at (110) interface is observed for all of them.

The connection characteristics of flux pinned docking interface

NASA Astrophysics Data System (ADS)

Zhang, Mingliang; Han, Yanjun; Guo, Xing; Zhao, Cunbao; Deng, Feiyue

2017-03-01

This paper presents the mechanism and potential advantages of flux pinned docking interface mainly composed of a high temperature superconductor and an electromagnet. In order to readily assess the connection characteristics of flux pinned docking interface, the force between a high temperature superconductor and an electromagnet needs to be investigated. Based on the magnetic dipole method and the Ampere law method, the force between two current coils can be compared, which shows that the Ampere law method has the higher calculated accuracy. Based on the improved frozen image model and the Ampere law method, the force between high temperature superconductor bulk and permanent magnet can be calculated, which is validated experimentally. Moreover, the force between high temperature superconductor and electromagnet applied to flux pinned docking interface is able to be predicted and analyzed. The connection stiffness between high temperature superconductor and permanent magnet can be calculated based on the improved frozen image model and Hooke's law. The relationship between the connection stiffness and field cooling height is analyzed. Furthermore, the connection stiffness of the flux pinned docking interface is predicted and optimized, and its effective working range is defined and analyzed in case of some different parameters.

Language workbench user interfaces for data analysis

PubMed Central

Benson, Victoria M.

2015-01-01

Biological data analysis is frequently performed with command line software. While this practice provides considerable flexibility for computationally savy individuals, such as investigators trained in bioinformatics, this also creates a barrier to the widespread use of data analysis software by investigators trained as biologists and/or clinicians. Workflow systems such as Galaxy and Taverna have been developed to try and provide generic user interfaces that can wrap command line analysis software. These solutions are useful for problems that can be solved with workflows, and that do not require specialized user interfaces. However, some types of analyses can benefit from custom user interfaces. For instance, developing biomarker models from high-throughput data is a type of analysis that can be expressed more succinctly with specialized user interfaces. Here, we show how Language Workbench (LW) technology can be used to model the biomarker development and validation process. We developed a language that models the concepts of Dataset, Endpoint, Feature Selection Method and Classifier. These high-level language concepts map directly to abstractions that analysts who develop biomarker models are familiar with. We found that user interfaces developed in the Meta-Programming System (MPS) LW provide convenient means to configure a biomarker development project, to train models and view the validation statistics. We discuss several advantages of developing user interfaces for data analysis with a LW, including increased interface consistency, portability and extension by language composition. The language developed during this experiment is distributed as an MPS plugin (available at http://campagnelab.org/software/bdval-for-mps/). PMID:25755929

Prototyping of Poly(dimethylsiloxane) Interfaces for Flow Gating, Reagent Mixing, and Tubing Connection in Capillary Electrophoresis

PubMed Central

Zhang, Qiyang; Gong, Maojun

2014-01-01

Integrated microfluidic systems coupled with electrophoretic separations have broad application in biological and chemical analysis. Interfaces for the connection of various functional parts play a major role in the performance of a system. Here we developed a rapid prototyping method to fabricate monolithic poly(dimethylsiloxane) (PDMS) Interfaces for flow-gated injection, online reagent mixing, and tube-to-tube connection in an integrated capillary electrophoresis (CE) system. The basic idea was based on the properties of PDMS: elasticity, transparency, and suitability for prototyping. The molds for these interfaces were prepared by using commercially available stainless steel wires and nylon lines or silica capillaries. A steel wire was inserted through the diameter of a nylon line and a cross format was obtained as the mold for PDMS casting of flow gates and 4-way mixers. These interfaces accommodated tubing connection through PDMS elasticity and provided easy visual trouble shooting. The flow gate used smaller channel diameters thus reducing flow rate by 25 fold for effective gating compared with mechanically machined counterparts. Both PDMS mixers and the tube-to-tube connectors could minimize the sample dead volume by using an appropriate capillary configuration. As a whole, the prototyped PDMS interfaces are reusable, inexpensive, convenient for connection, and robust when integrated with the CE detection system. Therefore, these interfaces could see potential applications in CE and CE-coupled systems. PMID:24331370

Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO2 interfaces

NASA Astrophysics Data System (ADS)

Huang, Jianqiu; Tea, Eric; Li, Guanchen; Hin, Celine

2017-06-01

The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been extensively studied at Si/SiO2 interfaces but its characteristics at metal-silica interfaces remain unclear. In this study, we performed Density Functional Theory (DFT) calculations to study the hydrogen release mechanism at the typical Al/SiO2 metal-oxide interface. We found that interstitial hydrogen atoms can break interfacial Alsbnd Si bonds, passivating a Si sp3 orbital. Interstitial hydrogen atoms can also break interfacial Alsbnd O bonds, or be adsorbed at the interface on aluminum, forming stable Alsbnd Hsbnd Al bridges. We showed that hydrogenated Osbnd H, Sisbnd H and Alsbnd H bonds at the Al/SiO2 interfaces are polarized. The resulting bond dipole weakens the Osbnd H and Sisbnd H bonds, but strengthens the Alsbnd H bond under the application of a positive bias at the metal gate. Our calculations indicate that Alsbnd H bonds and Osbnd H bonds are more important than Sisbnd H bonds for the hydrogen release process.

Two-Wire to Four-Wire Audio Converter

NASA Technical Reports Server (NTRS)

Talley, G. L., Jr; Seale, B. L.

1983-01-01

Simple circuit provides interface between normally incompatible voicecommunication lines. Circuit maintains 40 dB of isolation between input and output halves of four-wire line permitting two-wire line to be connected. Balancing potentiometer, Rg, adjusts gain of IC2 to null feed through from input to output. Adjustment is done on workbench just after assembly.

Manipulating line waves in flat graphene for agile terahertz applications

NASA Astrophysics Data System (ADS)

Bisharat, Dia'aaldin J.; Sievenpiper, Daniel F.

2018-05-01

Reducing open waveguides enabled by surface waves, such as surface plasmon polaritons, to a one-dimensional line is attractive due to the potentially enhanced control over light confinement and transport. This was recently shown to be possible by simply interfacing two co-planar surfaces with complementary surface impedances, which support transverse-magnetic and transverse-electric modes, respectively. Attractively, the resultant "line wave" at the interface line features singular field enhancement and robust direction-dependent polarizations. Current implementations, however, are limited to microwave frequencies and have fixed functionality due to the lack of dynamic control. In this article, we examine the potential of using gate-tunable graphene sheets for supporting line waves in the terahertz regime and propose an adequate graphene-metasurface configuration for operation at room temperature and low voltage conditions. In addition, we show the occurrence of quasi-line wave under certain conditions of non-complementary boundaries and qualify the degradation in line wave confinement due to dissipation losses. Furthermore, we show the possibility to alter the orientation of the line wave's spin angular momentum on demand unlike conventional surface waves. Our results on active manipulation of electromagnetic line waves in graphene could be useful for various applications including reconfigurable integrated circuits, modulation, sensing and signal processes.

Capillary wave theory of adsorbed liquid films and the structure of the liquid-vapor interface

NASA Astrophysics Data System (ADS)

MacDowell, Luis G.

2017-08-01

In this paper we try to work out in detail the implications of a microscopic theory for capillary waves under the assumption that the density is given along lines normal to the interface. Within this approximation, which may be justified in terms of symmetry arguments, the Fisk-Widom scaling of the density profile holds for frozen realizations of the interface profile. Upon thermal averaging of capillary wave fluctuations, the resulting density profile yields results consistent with renormalization group calculations in the one-loop approximation. The thermal average over capillary waves may be expressed in terms of a modified convolution approximation where normals to the interface are Gaussian distributed. In the absence of an external field we show that the phenomenological density profile applied to the square-gradient free energy functional recovers the capillary wave Hamiltonian exactly. We extend the theory to the case of liquid films adsorbed on a substrate. For systems with short-range forces, we recover an effective interface Hamiltonian with a film height dependent surface tension that stems from the distortion of the liquid-vapor interface by the substrate, in agreement with the Fisher-Jin theory of short-range wetting. In the presence of long-range interactions, the surface tension picks up an explicit dependence on the external field and recovers the wave vector dependent logarithmic contribution observed by Napiorkowski and Dietrich. Using an error function for the intrinsic density profile, we obtain closed expressions for the surface tension and the interface width. We show the external field contribution to the surface tension may be given in terms of the film's disjoining pressure. From literature values of the Hamaker constant, it is found that the fluid-substrate forces may be able to double the surface tension for films in the nanometer range. The film height dependence of the surface tension described here is in full agreement with results of the capillary wave spectrum obtained recently in computer simulations, and the predicted translation mode of surface fluctuations reproduces to linear order in field strength an exact solution of the density correlation function for the Landau-Ginzburg-Wilson Hamiltonian in an external field.

Electrowetting-actuated zoom lens with spherical-interface liquid lenses.

PubMed

Peng, Runling; Chen, Jiabi; Zhuang, Songlin

2008-11-01

The interface shape of two immiscible liquids in a conical chamber is discussed. The analytical solution of the differential equation describing the interface shape shows that the interface shape is completely spherical when the density difference of two liquids is zero. On the basis of the spherical-interface shape and an energy-minimization method, explicit calculations and detailed analyses of an extended Young-type equation for the conical double-liquid lens are given. Finally, a novel design of a zoom lens system without motorized movements is proposed. The lens system consists of a fixed lens and two conical double-liquid variable-focus lenses. The structure and principle of the lens system are introduced in this paper. Taking finite objects as example, detailed calculations and simulation examples are presented to predict how two liquid lenses are related to meet the basic requirements of zoom lenses.

The stability and half-metallicity of (001) surface and (001) interface based on zinc blende MnAs

NASA Astrophysics Data System (ADS)

Han, Hongpei; Feng, Tuanhui; Zhang, Chunli; Feng, Zhibo; Li, Ming; Yao, K. L.

2018-06-01

Motivated by the growth of MnAs/GaAs thin films in many experimental researches, we investigate the electronic and magnetic properties of bulk, (001) surfaces and (001) interfaces for zinc blende MnAs by means of first-principle calculations. It is confirmed that zinc blende MnAs is a nearly half-metallic ferromagnet with 4.00 μB magnetic moment. The calculated density of states show that the half-metallicity exists in As-terminated (001) surface while it is lost in Mn-terminated (001) surface. For the (001) interfaces of MnAs with semiconductor GaAs, it is found that As-Ga and Mn-As interfaces not only have higher spin polarization but also are more stable among the four considered interfaces. Our results would be helpful to grow stable and high polarized thin films or multilayers for the practical applications of spintronic devices.

Are Microsoft's Animated Interface Agents Helpful?

ERIC Educational Resources Information Center

Head, Allison J.

1998-01-01

Discusses interface agents and online help systems, focusing on Microsoft's animated office assistants. Highlights include intermediaries such as librarians in off-line reference problems; user complaints about online help systems; navigation problems; evaluation of the online office assistants; and categories of user queries to online help…

30 CFR 250.917 - What are the CVA's primary duties during the fabrication phase?

Code of Federal Regulations, 2012 CFR

2012-07-01

... turrets, turret-and-hull interfaces, any mooring line and chain and riser tensioning line segments; and...) Drilling, production, and pipeline risers, and riser tensioning systems (at least for the initial...

30 CFR 250.917 - What are the CVA's primary duties during the fabrication phase?

Code of Federal Regulations, 2014 CFR

2014-07-01

... turrets, turret-and-hull interfaces, any mooring line and chain and riser tensioning line segments; and...) Drilling, production, and pipeline risers, and riser tensioning systems (at least for the initial...

30 CFR 250.917 - What are the CVA's primary duties during the fabrication phase?

Code of Federal Regulations, 2013 CFR

2013-07-01

... turrets, turret-and-hull interfaces, any mooring line and chain and riser tensioning line segments; and...) Drilling, production, and pipeline risers, and riser tensioning systems (at least for the initial...

Effects on Calculated Half-Widths and Shifts from the Line Coupling for Asymmetric-Top Molecules

NASA Technical Reports Server (NTRS)

Ma, Q.; Boulet, C.; Tipping, R. H.

2014-01-01

The refinement of the Robert-Bonamy formalism by considering the line coupling for linear molecules developed in our previous studies [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013); 140, 104304 (2014)] have been extended to asymmetric-top molecules. For H2O immersed in N2 bath, the line coupling selection rules applicable for the pure rotational band to determine whether two specified lines are coupled or not are established. Meanwhile, because the coupling strengths are determined by relative importance of off-diagonal matrix elements versus diagonal elements of the operator -iS1 -S2, quantitative tools are developed with which one is able to remove weakly coupled lines from consideration. By applying these tools, we have found that within reasonable tolerances, most of the H2O lines in the pure rotational band are not coupled. This reflects the fact that differences of energy levels of the H2O states are pretty large. But, there are several dozen strongly coupled lines and they can be categorized into different groups such that the line couplings occur only within the same groups. In practice, to identify those strongly coupled lines and to confine them into sub-linespaces are crucial steps in considering the line coupling. We have calculated half-widths and shifts for some groups, including the line coupling. Based on these calculations, one can conclude that for most of the H2O lines, it is unnecessary to consider the line coupling. However, for several dozens of lines, effects on the calculated half-widths from the line coupling are small, but remain noticeable and reductions of calculated half-widths due to including the line coupling could reach to 5%. Meanwhile, effects on the calculated shifts are very significant and variations of calculated shifts could be as large as 25%.

Effects on calculated half-widths and shifts from the line coupling for asymmetric-top molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Q.; Boulet, C.; Tipping, R. H.

2014-06-28

The refinement of the Robert-Bonamy formalism by considering the line coupling for linear molecules developed in our previous studies [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013); 140, 104304 (2014)] have been extended to asymmetric-top molecules. For H{sub 2}O immersed in N{sub 2} bath, the line coupling selection rules applicable for the pure rotational band to determine whether two specified lines are coupled or not are established. Meanwhile, because the coupling strengths are determined by relative importance of off-diagonal matrix elements versus diagonal elements of the operator −iS{sub 1} − S{sub 2}, quantitative toolsmore » are developed with which one is able to remove weakly coupled lines from consideration. By applying these tools, we have found that within reasonable tolerances, most of the H{sub 2}O lines in the pure rotational band are not coupled. This reflects the fact that differences of energy levels of the H{sub 2}O states are pretty large. But, there are several dozen strongly coupled lines and they can be categorized into different groups such that the line couplings occur only within the same groups. In practice, to identify those strongly coupled lines and to confine them into sub-linespaces are crucial steps in considering the line coupling. We have calculated half-widths and shifts for some groups, including the line coupling. Based on these calculations, one can conclude that for most of the H{sub 2}O lines, it is unnecessary to consider the line coupling. However, for several dozens of lines, effects on the calculated half-widths from the line coupling are small, but remain noticeable and reductions of calculated half-widths due to including the line coupling could reach to 5%. Meanwhile, effects on the calculated shifts are very significant and variations of calculated shifts could be as large as 25%.« less

Marginal Adaptation and Quality of Interfaces in Lithium Disilicate Crowns - Influence of Manufacturing and Cementation Techniques.

PubMed

Melo Freire, C A; Borges, G A; Caldas, Dbm; Santos, R S; Ignácio, S A; Mazur, R F

To evaluate the cement line thickness and the interface quality in milled or injected lithium disilicate ceramic restorations and their influence on marginal adaptation using different cement types and different adhesive cementation techniques. Sixty-four bovine teeth were prepared for full crown restoration (7.0±0.5 mm in height, 8.0 mm in cervical diameter, and 4.2 mm in incisal diameter) and were divided into two groups: CAD/CAM automation technology, IPS e.max CAD (CAD), and isostatic injection by heat technology, IPS e.max Press (PRESS). RelyX ARC (ARC) and RelyX U200 resin cements were used as luting agents in two activation methods: initial self-activation and light pre-activation for one second (tack-cure). Next, the specimens were stored in distilled water at 23°C ± 2°C for 72 hours. The cement line thickness was measured in micrometers, and the interface quality received scores according to the characteristics and sealing aspects. The evaluations were performed with an optical microscope, and scanning electron microscope images were presented to demonstrate the various features found in the cement line. For the cement line thickness, data were analyzed with three-way analysis of variance (ANOVA) and the Games-Howell test (α=0.05). For the variable interface quality, the data were analyzed with the Mann-Whitney U-test, the Kruskal-Wallis test, and multiple comparisons nonparametric Dunn test (α=0.05). The ANOVA presented statistical differences among the ceramic restoration manufacturing methods as well as a significant interaction between the manufacturing methods and types of cement (p<0.05). The U200 presented lower cement line thickness values when compared to the ARC with both cementation techniques (p<0.05). With regard to the interface quality, the Mann-Whitney U-test and the Kruskal-Wallis test demonstrated statistical differences between the ceramic restoration manufacturing methods and cementation techniques. The PRESS ceramics obtained lower scores than did the CAD ceramics when using ARC cement (p<0.05). Milled restorations cemented with self-adhesive resin cement resulted in a thinner cement line that is statistically different from that of CAD or pressed ceramics cemented with resin cement with adhesive application. No difference between one-second tack-cure and self-activation was noted.

Wetting, meniscus structure, and capillary interactions of microspheres bound to a cylindrical liquid interface.

PubMed

Kim, Paul Y; Dinsmore, Anthony D; Hoagland, David A; Russell, Thomas P

2018-03-14

Wetting, meniscus structure, and capillary interactions for polystyrene microspheres deposited on constant curvature cylindrical liquid interfaces, constructed from nonvolatile ionic or oligomeric liquids, were studied by optical interferometry and optical microscopy. The liquid interface curvature resulted from the preferential wetting of finite width lines patterned onto planar silicon substrates. Key variables included sphere diameter, nominal (or average) contact angle, and deviatoric interfacial curvature. Menisci adopted the quadrupolar symmetry anticipated by theory, with interfacial deformation closely following predicted dependences on sphere diameter and nominal contact angle. Unexpectedly, the contact angle was not constant locally around the contact line, the nominal contact angle varied among seemingly identical spheres, and the maximum interface deviation did not follow the predicted dependence on deviatoric interfacial curvature. Instead, this deviation was up to an order-of-magnitude larger than predicted. Trajectories of neighboring microspheres visually manifested quadrupole-quadrupole interactions, eventually producing square sphere packings that foreshadow interfacial assembly as a potential route to hierarchical 2D particle structures.

Ultra-high efficiency moving wire combustion interface for on-line coupling of HPLC

PubMed Central

Thomas, Avi T.; Ognibene, Ted; Daley, Paul; Turteltaub, Ken; Radousky, Harry; Bench, Graham

2011-01-01

We describe a 100% efficient moving-wire interface for on-line coupling of high performance liquid chromatography which transmits 100% of carbon in non-volatile analytes to a CO2 gas accepting ion source. This interface accepts a flow of analyte in solvent, evaporates the solvent, combusts the remaining analyte, and directs the combustion products to the instrument of choice. Effluent is transferred to a periodically indented wire by a coherent jet to increase efficiency and maintain peak resolution. The combustion oven is plumbed such that gaseous combustion products are completely directed to an exit capillary, avoiding the loss of combustion products to the atmosphere. This system achieves the near complete transfer of analyte at HPLC flow rates up to 125 μL/min at a wire speed of 6 cm/s. This represents a 30x efficiency increase and 8x maximum wire loading compared to the spray transfer technique used in earlier moving wire interfaces. PMID:22004428

The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method

DOE PAGES

Ma, Jie; Liu, Zhen-Fei; Neaton, Jeffrey B.; ...

2016-06-30

We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. These results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.

MTF evaluation of in-line phase contrast imaging system

NASA Astrophysics Data System (ADS)

Sun, Xiaoran; Gao, Feng; Zhao, Huijuan; Zhang, Limin; Li, Jiao; Zhou, Zhongxing

2017-02-01

X-ray phase contrast imaging (XPCI) is a novel method that exploits the phase shift for the incident X-ray to form an image. Various XPCI methods have been proposed, among which, in-line phase contrast imaging (IL-PCI) is regarded as one of the most promising clinical methods. The contrast of the interface is enhanced due to the introduction of the boundary fringes in XPCI, thus it is generally used to evaluate the image quality of XPCI. But the contrast is a comprehensive index and it does not reflect the information of image quality in the frequency range. The modulation transfer function (MTF), which is the Fourier transform of the system point spread function, is recognized as the metric to characterize the spatial response of conventional X-ray imaging system. In this work, MTF is introduced into the image quality evaluation of the IL-PCI system. Numerous simulations based on Fresnel - Kirchhoff diffraction theory are performed with varying system settings and the corresponding MTFs were calculated for comparison. The results show that MTF can provide more comprehensive information of image quality comparing to contrast in IL-PCI.

Radiative thermal conduction fronts

NASA Technical Reports Server (NTRS)

Borkowski, Kazimierz J.; Balbus, Steven A.; Fristrom, Carl C.

1990-01-01

The discovery of the O VI interstellar absorption lines in our Galaxy by the Copernicus observatory was a turning point in our understanding of the Interstellar Medium (ISM). It implied the presence of widespread hot (approx. 10 to the 6th power K) gas in disk galaxies. The detection of highly ionized species in quasi-stellar objects' absorption spectra may be the first indirect observation of this hot phase in external disk galaxies. Previous efforts to understand extensive O VI absorption line data from our Galaxy were not very successful in locating the regions where this absorption originates. The location at interfaces between evaporating ISM clouds and hot gas was favored, but recent studies of steady-state conduction fronts in spherical clouds by Ballet, Arnaud, and Rothenflug (1986) and Bohringer and Hartquist (1987) rejected evaporative fronts as the absorption sites. Researchers report here on time-dependent nonequilibrium calculations of planar conductive fronts whose properties match well with observations, and suggest reasons for the difference between the researchers' results and the above. They included magnetic fields in additional models, not reported here, and the conclusions are not affected by their presence.

Radiative thermal conduction fronts

NASA Astrophysics Data System (ADS)

Borkowski, Kazimierz J.; Balbus, Steven A.; Fristrom, Carl C.

1990-07-01

The discovery of the O VI interstellar absorption lines in our Galaxy by the Copernicus observatory was a turning point in our understanding of the Interstellar Medium (ISM). It implied the presence of widespread hot (approx. 10 to the 6th power K) gas in disk galaxies. The detection of highly ionized species in quasi-stellar objects' absorption spectra may be the first indirect observation of this hot phase in external disk galaxies. Previous efforts to understand extensive O VI absorption line data from our Galaxy were not very successful in locating the regions where this absorption originates. The location at interfaces between evaporating ISM clouds and hot gas was favored, but recent studies of steady-state conduction fronts in spherical clouds by Ballet, Arnaud, and Rothenflug (1986) and Bohringer and Hartquist (1987) rejected evaporative fronts as the absorption sites. Researchers report here on time-dependent nonequilibrium calculations of planar conductive fronts whose properties match well with observations, and suggest reasons for the difference between the researchers' results and the above. They included magnetic fields in additional models, not reported here, and the conclusions are not affected by their presence.

Obstacle avoidance system with sonar sensing and fuzzy logic

NASA Astrophysics Data System (ADS)

Chiang, Wen-chuan; Kelkar, Nikhal; Hall, Ernest L.

1997-09-01

Automated guided vehicles (AGVs) have many potential applications in manufacturing, medicine, space and defense. The purpose of this paper is to describe exploratory research on the design of an obstacle avoidance system using sonar sensors for a modular autonomous mobile robot controller. The advantages of a modular system are related to portability and the fact that any vehicle can become autonomous with minimal modifications. A mobile robot test-bed has been constructed using a golf cart base. The obstacle avoidance system is based on a micro-controller interfaced with multiple ultrasonic transducers. This micro-controller independently handles all timing and distance calculations and sends a distance measurement back to the computer via the serial line. This design yields a portable independent system. Testing of these systems has been done in the lab as well as on an outside test track with positive results that show that at five mph the vehicle can follow a line and at the same time avoid obstacles. This design, in its modularity, creates a portable autonomous obstacle avoidance controller applicable for any mobile vehicle with only minor adaptations.

Automating testbed documentation and database access using World Wide Web (WWW) tools

NASA Technical Reports Server (NTRS)

Ames, Charles; Auernheimer, Brent; Lee, Young H.

1994-01-01

A method for providing uniform transparent access to disparate distributed information systems was demonstrated. A prototype testing interface was developed to access documentation and information using publicly available hypermedia tools. The prototype gives testers a uniform, platform-independent user interface to on-line documentation, user manuals, and mission-specific test and operations data. Mosaic was the common user interface, and HTML (Hypertext Markup Language) provided hypertext capability.

A software architecture for automating operations processes

NASA Technical Reports Server (NTRS)

Miller, Kevin J.

1994-01-01

The Operations Engineering Lab (OEL) at JPL has developed a software architecture based on an integrated toolkit approach for simplifying and automating mission operations tasks. The toolkit approach is based on building adaptable, reusable graphical tools that are integrated through a combination of libraries, scripts, and system-level user interface shells. The graphical interface shells are designed to integrate and visually guide a user through the complex steps in an operations process. They provide a user with an integrated system-level picture of an overall process, defining the required inputs and possible output through interactive on-screen graphics. The OEL has developed the software for building these process-oriented graphical user interface (GUI) shells. The OEL Shell development system (OEL Shell) is an extension of JPL's Widget Creation Library (WCL). The OEL Shell system can be used to easily build user interfaces for running complex processes, applications with extensive command-line interfaces, and tool-integration tasks. The interface shells display a logical process flow using arrows and box graphics. They also allow a user to select which output products are desired and which input sources are needed, eliminating the need to know which program and its associated command-line parameters must be executed in each case. The shells have also proved valuable for use as operations training tools because of the OEL Shell hypertext help environment. The OEL toolkit approach is guided by several principles, including the use of ASCII text file interfaces with a multimission format, Perl scripts for mission-specific adaptation code, and programs that include a simple command-line interface for batch mode processing. Projects can adapt the interface shells by simple changes to the resources configuration file. This approach has allowed the development of sophisticated, automated software systems that are easy, cheap, and fast to build. This paper will discuss our toolkit approach and the OEL Shell interface builder in the context of a real operations process example. The paper will discuss the design and implementation of a Ulysses toolkit for generating the mission sequence of events. The Sequence of Events Generation (SEG) system provides an adaptable multimission toolkit for producing a time-ordered listing and timeline display of spacecraft commands, state changes, and required ground activities.

Realisation of magnetically and atomically abrupt half-metal/semiconductor interface: Co2FeSi0.5Al0.5/Ge(111)

PubMed Central

Nedelkoski, Zlatko; Kuerbanjiang, Balati; Glover, Stephanie E.; Sanchez, Ana M.; Kepaptsoglou, Demie; Ghasemi, Arsham; Burrows, Christopher W.; Yamada, Shinya; Hamaya, Kohei; Ramasse, Quentin M.; Hasnip, Philip J.; Hase, Thomas; Bell, Gavin R.; Hirohata, Atsufumi; Lazarov, Vlado K.

2016-01-01

Halfmetal-semiconductor interfaces are crucial for hybrid spintronic devices. Atomically sharp interfaces with high spin polarisation are required for efficient spin injection. In this work we show that thin film of half-metallic full Heusler alloy Co2FeSi0.5Al0.5 with uniform thickness and B2 ordering can form structurally abrupt interface with Ge(111). Atomic resolution energy dispersive X-ray spectroscopy reveals that there is a small outdiffusion of Ge into specific atomic planes of the Co2FeSi0.5Al0.5 film, limited to a very narrow 1 nm interface region. First-principles calculations show that this selective outdiffusion along the Fe-Si/Al atomic planes does not change the magnetic moment of the film up to the very interface. Polarized neutron reflectivity, x-ray reflectivity and aberration-corrected electron microscopy confirm that this interface is both magnetically and structurally abrupt. Finally, using first-principles calculations we show that this experimentally realised interface structure, terminated by Co-Ge bonds, preserves the high spin polarization at the Co2FeSi0.5Al0.5/Ge interface, hence can be used as a model to study spin injection from half-metals into semiconductors. PMID:27869132

An analysis of fiber-matrix interface failure stresses for a range of ply stress states

NASA Technical Reports Server (NTRS)

Crews, J. H.; Naik, R. A.; Lubowinski, S. J.

1993-01-01

A graphite/bismaleimide laminate was prepared without the usual fiber treatment and was tested over a wide range of stress states to measure its ply cracking strength. These tests were conducted using off-axis flexure specimens and produced fiber-matrix interface failure data over a correspondingly wide range of interface stress states. The absence of fiber treatment, weakened the fiber-matrix interfaces and allowed these tests to be conducted at load levels that did not yield the matrix. An elastic micromechanics computer code was used to calculate the fiber-matrix interface stresses at failure. Two different fiber-array models (square and diamond) were used in these calculations to analyze the effects of fiber arrangement as well as stress state on the critical interface stresses at failure. This study showed that both fiber-array models were needed to analyze interface stresses over the range of stress states. A linear equation provided a close fit to these critical stress combinations and, thereby, provided a fiber-matrix interface failure criterion. These results suggest that prediction procedures for laminate ply cracking can be based on micromechanics stress analyses and appropriate fiber-matrix interface failure criteria. However, typical structural laminates may require elastoplastic stress analysis procedures that account for matrix yielding, especially for shear-dominated ply stress states.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Friebel, Daniel

In situ x-ray absorption spectroscopy (XAS) at the Pt L{sub 3} edge is a useful probe for Pt-O interactions at polymer electrolyte membrane fuel cell (PEMFC) cathodes. We show that XAS using the high energy resolution fluorescence detection (HERFD) mode, applied to a well-defined monolayer Pt/Rh(111) sample where the bulk penetrating hard x-rays probe only surface Pt atoms, provides a unique sensitivity to structure and chemical bonding at the Pt-electrolyte interface. Ab initio multiple-scattering calculations using the FEFF8 code and complementary extended x-ray absorption fine structure (EXAFS) results indicate that the commonly observed large increase of the white-line at highmore » electrochemical potentials on PEMFC cathodes originates from platinum oxide formation, whereas previously proposed chemisorbed oxygen-containing species merely give rise to subtle spectral changes.« less

Calculation of induced voltages on overhead lines caused by inclined lightning strokes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sakakibara, A.

1989-01-01

Equations to calculate the inducing scalar and vector potentials produced by inclined return strokes are shown. Equations are also shown for calculating the induced voltages on overhead lines where horizontal components of inducing vector potential exist. The adequacy of the calculation method is demonstrated by field experiments. Using these equations, induced voltages on overhead lines are calculated for a variety of directions of return strokes.

Calculation of the Naval Long and Short Waste Package Three-Dimensional Thermal Interface Temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

H. Marr

2006-10-25

The purpose of this calculation is to evaluate the thermal performance of the Naval Long and Naval Short spent nuclear fuel (SNF) waste packages (WP) in the repository emplacement drift. The scope of this calculation is limited to the determination of the temperature profiles upon the surfaces of the Naval Long and Short SNF waste package for up to 10,000 years of emplacement. The temperatures on the top of the outside surface of the naval canister are the thermal interfaces for the Naval Nuclear Propulsion Program (NNPP). The results of this calculation are intended to support Licensing Application design activities.

CellLineNavigator: a workbench for cancer cell line analysis

PubMed Central

Krupp, Markus; Itzel, Timo; Maass, Thorsten; Hildebrandt, Andreas; Galle, Peter R.; Teufel, Andreas

2013-01-01

The CellLineNavigator database, freely available at http://www.medicalgenomics.org/celllinenavigator, is a web-based workbench for large scale comparisons of a large collection of diverse cell lines. It aims to support experimental design in the fields of genomics, systems biology and translational biomedical research. Currently, this compendium holds genome wide expression profiles of 317 different cancer cell lines, categorized into 57 different pathological states and 28 individual tissues. To enlarge the scope of CellLineNavigator, the database was furthermore closely linked to commonly used bioinformatics databases and knowledge repositories. To ensure easy data access and search ability, a simple data and an intuitive querying interface were implemented. It allows the user to explore and filter gene expression, focusing on pathological or physiological conditions. For a more complex search, the advanced query interface may be used to query for (i) differentially expressed genes; (ii) pathological or physiological conditions; or (iii) gene names or functional attributes, such as Kyoto Encyclopaedia of Genes and Genomes pathway maps. These queries may also be combined. Finally, CellLineNavigator allows additional advanced analysis of differentially regulated genes by a direct link to the Database for Annotation, Visualization and Integrated Discovery (DAVID) Bioinformatics Resources. PMID:23118487

Method of measuring interface area of activated carbons in condensed phase

NASA Astrophysics Data System (ADS)

Dmitriyev, D. S.; Agafonov, D. V.; Kiseleva, E. A.; Mikryukova, M. A.

2018-01-01

In this work, we investigated the correlation between the heat of wetting of super-capacitor electrode material (activated carbon) with condensed phases (electrolytes based on homologous series of phosphoric acid esters) and the capacity of the supercapacitor. The surface area of the electrode-electrolyte interface was calculated according to the obtained correlations using the conventional formula for calculating the capacitance of a capacitor.

Cryogenic Propellant Feed System Analytical Tool Development

NASA Technical Reports Server (NTRS)

Lusby, Brian S.; Miranda, Bruno M.; Collins, Jacob A.

2011-01-01

The Propulsion Systems Branch at NASA s Lyndon B. Johnson Space Center (JSC) has developed a parametric analytical tool to address the need to rapidly predict heat leak into propellant distribution lines based on insulation type, installation technique, line supports, penetrations, and instrumentation. The Propellant Feed System Analytical Tool (PFSAT) will also determine the optimum orifice diameter for an optional thermodynamic vent system (TVS) to counteract heat leak into the feed line and ensure temperature constraints at the end of the feed line are met. PFSAT was developed primarily using Fortran 90 code because of its number crunching power and the capability to directly access real fluid property subroutines in the Reference Fluid Thermodynamic and Transport Properties (REFPROP) Database developed by NIST. A Microsoft Excel front end user interface was implemented to provide convenient portability of PFSAT among a wide variety of potential users and its ability to utilize a user-friendly graphical user interface (GUI) developed in Visual Basic for Applications (VBA). The focus of PFSAT is on-orbit reaction control systems and orbital maneuvering systems, but it may be used to predict heat leak into ground-based transfer lines as well. PFSAT is expected to be used for rapid initial design of cryogenic propellant distribution lines and thermodynamic vent systems. Once validated, PFSAT will support concept trades for a variety of cryogenic fluid transfer systems on spacecraft, including planetary landers, transfer vehicles, and propellant depots, as well as surface-based transfer systems. The details of the development of PFSAT, its user interface, and the program structure will be presented.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shoup, R.W.; Long, F.; Martin, T.H.

Sandia has developed PBFA-Z, a 20-MA driver for z-pinch experiments by replacing the water lines, insulator stack. and MITLs on PBFA II with hardware of a new design. The PBFA-Z accelerator was designed to deliver 20 MA to a 15-mg z-pinch load in 100 ns. The accelerator was modeled using circuit codes to determine the time-dependent voltage and current waveforms at the input and output of the water lines, the insulator stack, and the MITLs. The design of the vacuum insulator stack was dictated by the drive voltage, the electric field stress and grading requirements, the water line and MITLmore » interface requirements, and the machine operations and maintenance requirements. The insulator stack consists of four separate modules, each of a different design because of different voltage drive and hardware interface requirements. The shape of the components in each module, i.e., grading rings, insulator rings, flux excluders, anode and cathode conductors, and the design of the water line and MITL interfaces, were optimized by using the electrostatic analysis codes, ELECTRO and JASON. The time-dependent performance of the insulator stacks was evaluated using IVORY, a 2-D PIC code. This paper will describe the insulator stack design, present the results of the ELECTRO and IVORY analyses, and show the results of the stack measurements.« less

New Approaches for DC Balanced SpaceWire

NASA Technical Reports Server (NTRS)

Kisin, Alex; Rakow, Glenn

2016-01-01

Direct Current (DC) line balanced SpaceWire is attractive for a number of reasons. Firstly, a DC line balanced interface provides the ability to isolate the physical layer with either a transformer or capacitor to achieve higher common mode voltage rejection and/or the complete galvanic isolation in the case of a transformer. Secondly, it provides the possibility to reduce the number of conductors and transceivers in the classical SpaceWire interface by half by eliminating the Strobe line. Depending on the modulator scheme - the clock data recovery frequency requirements may be only twice that of the transmit clock, or even match the transmit clock: depending on the Field Programmable Gate Array (FPGA) decoder design. In this paper, several different implementation scenarios will be discussed. Two of these scenarios are backward compatible with the existing SpaceWire hardware standards except for changes at the character level. Three other scenarios, while decreasing by half the standard SpaceWire hardware components, will require changes at both the character and signal levels and work with fixed rates. Other scenarios with variable data rates will require an additional SpaceWire interface handshake initialization sequence.

Raman imaging of pharmaceutical materials: refractive index effects on contrast at buried interfaces.

PubMed

Mecker-Pogue, Laura C; Kauffman, John F

2015-02-01

Resolution targets composed of bilayer polydimethylsiloxane (PDMS) devices with buried polyethylene glycol (PEG) channels have been fabricated using traditional photolithographic and micromolding techniques to develop resolution targets that mimic pharmaceutical materials. Raman chemical images of the resulting PEG-in-PDMS devices composed of varying parallel line widths were investigated by imaging the PEG lines through a thin overlayer of PDMS. Additionally, a scattering agent, Al2O3, was introduced at varying concentrations to each layer of the device to explore the effects of scattering materials on Raman images. Features in the resulting chemical images of the PEG lines suggest that reflection at the PEG/PDMS interface contributes to the Raman signal. A model based on geometric optics was developed to simulate the observed image functions of the targets. The results emphasize the influence of refractive index discontinuities at the PEG/PDMS interface on the apparent size and shape of the PEG features. Such findings have an impact on interpretation of Raman images of nonabsorbing, opaque pharmaceutical samples. Published by Elsevier B.V.

Automatic measurement of contact angle in pore-space images

NASA Astrophysics Data System (ADS)

AlRatrout, Ahmed; Raeini, Ali Q.; Bijeljic, Branko; Blunt, Martin J.

2017-11-01

A new approach is presented to measure the in-situ contact angle (θ) between immiscible fluids, applied to segmented pore-scale X-ray images. We first identify and mesh the fluid/fluid and fluid/solid interfaces. A Gaussian smoothing is applied to this mesh to eliminate artifacts associated with the voxelized nature of the image, while preserving large-scale features of the rock surface. Then, for the fluid/fluid interface we apply an additional smoothing and adjustment of the mesh to impose a constant curvature. We then track the three-phase contact line, and the two vectors that have a direction perpendicular to both surfaces: the contact angle is found from the dot product of these vectors where they meet at the contact line. This calculation can be applied at every point on the mesh at the contact line. We automatically generate contact angle values representing each invaded pore-element in the image with high accuracy. To validate the approach, we first study synthetic three-dimensional images of a spherical droplet of oil residing on a tilted flat solid surface surrounded by brine and show that our results are accurate to within 3° if the sphere diameter is 2 or more voxels. We then apply this method to oil/brine systems imaged at ambient temperature and reservoir pressure (10MPa) using X-ray microtomography (Singh et al., 2016). We analyse an image volume of diameter approximately 4.6 mm and 10.7 mm long, obtaining hundreds of thousands of values from a dataset with around 700 million voxels. We show that in a system of altered wettability, contact angles both less than and greater than 90° can be observed. This work provides a rapid method to provide an accurate characterization of pore-scale wettability, which is important for the design and assessment of hydrocarbon recovery and carbon dioxide storage.

An Experimental and Theoretical Study of Nitrogen-Broadened Acetylene Lines

NASA Technical Reports Server (NTRS)

Thibault, Franck; Martinez, Raul Z.; Bermejo, Dionisio; Ivanov, Sergey V.; Buzykin, Oleg G.; Ma, Qiancheng

2014-01-01

We present experimental nitrogen-broadening coefficients derived from Voigt profiles of isotropic Raman Q-lines measured in the 2 band of acetylene (C2H2) at 150 K and 298 K, and compare them to theoretical values obtained through calculations that were carried out specifically for this work. Namely, full classical calculations based on Gordon's approach, two kinds of semi-classical calculations based on Robert Bonamy method as well as full quantum dynamical calculations were performed. All the computations employed exactly the same ab initio potential energy surface for the C2H2N2 system which is, to our knowledge, the most realistic, accurate and up-to-date one. The resulting calculated collisional half-widths are in good agreement with the experimental ones only for the full classical and quantum dynamical methods. In addition, we have performed similar calculations for IR absorption lines and compared the results to bibliographic values. Results obtained with the full classical method are again in good agreement with the available room temperature experimental data. The quantum dynamical close-coupling calculations are too time consuming to provide a complete set of values and therefore have been performed only for the R(0) line of C2H2. The broadening coefficient obtained for this line at 173 K and 297 K also compares quite well with the available experimental data. The traditional Robert Bonamy semi-classical formalism, however, strongly overestimates the values of half-width for both Qand R-lines. The refined semi-classical Robert Bonamy method, first proposed for the calculations of pressure broadening coefficients of isotropic Raman lines, is also used for IR lines. By using this improved model that takes into account effects from line coupling, the calculated semi-classical widths are significantly reduced and closer to the measured ones.

Highlights of the HITRAN2016 database

NASA Astrophysics Data System (ADS)

Gordon, I.; Rothman, L. S.; Hill, C.; Kochanov, R. V.; Tan, Y.

2016-12-01

The HITRAN2016 database will be released just before the AGU meeting. It is a titanic effort of world-wide collaboration between experimentalists, theoreticians and atmospheric scientists, who measure, calculate and validate the HITRAN data. The line-by-line lists for almost all of the HITRAN molecules were updated in comparison with the previous compilation HITRAN2012 [1] that has been in use, along with some intermediate updates, since 2012. The extent of the updates ranges from updating a few lines of certain molecules to complete replacements of the lists and introduction of additional isotopologues. Many more vibrational bands were added to the database, extending the spectral coverage and completeness of the datasets. For several molecules, including H2O, CO2 and CH4, the extent of the updates is so complex that separate task groups were assembled to make strategic decisions about the choices of sources for various parameters in different spectral regions. The amount of parameters has also been significantly increased, now incorporating, for instance, non-Voigt line profiles [2]; broadening by gases other than air and "self" [3]; and other phenomena, including line mixing. In addition, the amount of cross-sectional sets in the database has increased dramatically and includes many recent experiments as well as adaptation of the existing databases that were not in HITRAN previously (for instance the PNNL database [4]). The HITRAN2016 edition takes full advantage of the new structure and interface available at www.hitran.org [5] and the HITRAN Application Programming Interface [6]. This poster will provide a summary of the updates, emphasizing details of some of the most important or dramatic improvements. The users of the database will have an opportunity to discuss the updates relevant to their research and request a demonstration on how to work with the database. This work is supported by the NASA PATM (NNX13AI59G), PDART (NNX16AG51G) and AURA (NNX14AI55G) programs. References[1] L.S. Rothman et al, JQSRT 130, 4 (2013). [2] P. Wcisło et al., JQSRT 177, 75 (2016). [3] J. S. Wilzewski et al., JQSRT 168, 193 (2016). [4] S.W. Sharpe et al, Appl Spectrosc 58, 1452 (2004). [5] C. Hill et al, JQSRT 177, 4 (2016). [6] R.V. Kochanov et al, JQSRT 177, 15 (2016).

Affinity of the interface between hydroxyapatite (0001) and titanium (0001) surfaces: a first-principles investigation.

PubMed

Sun, Jin P; Dai, Jianhong; Song, Yan; Wang, You; Yang, Rui

2014-12-10

A basic understanding of the affinity between the hydroxyapatite (HA) and α-Ti surfaces is obtained through electronic structure calculations by first-principles method. The surface energies of HA(0001), HA (011̅0), HA (101̅1), and Ti(0001) surfaces have been calculated. The HA(0001) presents the most thermodynamically stable of HA. The HA/Ti interfaces were constructed by two kinds of interface models, the single interface (denoted as SI) and the double-interface (denoted as DI). Two methods, the full relaxation and the UBER, were applied to determine the interfacial separation and the atomic arrangement in the interfacial zone. The works of adhesion of interfaces with various stoichiometric HA surfaces were evaluated. For the HA(0001)/Ti(0001) interfaces, the work of adhesion is strongly dependent on the chemical environment of the HA surface. The values are -2.33, -1.52, and -0.80 J/m(2) for the none-, single-, and double-Ca terminated HA/Ti interfaces, respectively. The influence of atomic relaxation on the work of adhesion and interface separation is discussed. Full relaxation results include -1.99 J/m(2) work of adhesion and 0.220 nm separation between HA and Ti for the DI of 1-Ca-HA/Ti interface, while they are -1.14 J/m(2) and 0.235 nm by partial relaxation. Analysis of electronic structure reveals that charge transfer between HA and Ti slabs occurs during the formation of the HA/Ti interface. The transfer generates the Ti-O or Ti-Ca bonds across the interface and drives the HA/Ti interface system to metallic characteristic. The energetically favorable interfaces are formed when the outmost layer of HA comprises more O atoms at the interface.

Frequency-domain multiscale quantum mechanics/electromagnetics simulation method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meng, Lingyi; Yin, Zhenyu; Yam, ChiYung, E-mail: yamcy@yangtze.hku.hk, E-mail: ghc@everest.hku.hk

A frequency-domain quantum mechanics and electromagnetics (QM/EM) method is developed. Compared with the time-domain QM/EM method [Meng et al., J. Chem. Theory Comput. 8, 1190–1199 (2012)], the newly developed frequency-domain QM/EM method could effectively capture the dynamic properties of electronic devices over a broader range of operating frequencies. The system is divided into QM and EM regions and solved in a self-consistent manner via updating the boundary conditions at the QM and EM interface. The calculated potential distributions and current densities at the interface are taken as the boundary conditions for the QM and EM calculations, respectively, which facilitate themore » information exchange between the QM and EM calculations and ensure that the potential, charge, and current distributions are continuous across the QM/EM interface. Via Fourier transformation, the dynamic admittance calculated from the time-domain and frequency-domain QM/EM methods is compared for a carbon nanotube based molecular device.« less

Analysis of solar spectra in the middle ultraviolet and visible for atmospheric trace constituents measurements. [hydroxyl radicals

NASA Technical Reports Server (NTRS)

Goldman, A.

1980-01-01

Individual spectral line parameters including line positions, strengths, and intensities were generated for the sq Alpha Sigma - sq Chi Pi (0,0) band of OH, applicable to atmospheric and high temperatures. Energy levels and transition frequencies are calculated by numerically diagonalizing the Hamiltonian. Line strengths are calculated using the dipole matrix and eigenvectors derived from energy matrix diagonalization. The line strengths are compared to those calculated from previously published algebraic line strength formulas. Tables of line parameters are presented for 240 K and 4600 K.

Quantitative analysis of valence photoemission spectra and quasiparticle excitations at chromophore-semiconductor interfaces.

PubMed

Patrick, Christopher E; Giustino, Feliciano

2012-09-14

Investigating quasiparticle excitations of molecules on surfaces through photoemission spectroscopy forms a major part of nanotechnology research. Resolving spectral features at these interfaces requires a comprehensive theory of electron removal and addition processes in molecules and solids which captures the complex interplay of image charges, thermal effects, and configurational disorder. Here, we develop such a theory and calculate the quasiparticle energy-level alignment and the valence photoemission spectrum for the prototype biomimetic solar cell interface between anatase TiO(2) and the N3 chromophore. By directly matching our calculated photoemission spectrum to experimental data, we clarify the atomistic origin of the chromophore peak at low binding energy. This case study sets a new standard in the interpretation of photoemission spectroscopy at complex chromophore-semiconductor interfaces.

Development of Web Interfaces for Analysis Codes

NASA Astrophysics Data System (ADS)

Emoto, M.; Watanabe, T.; Funaba, H.; Murakami, S.; Nagayama, Y.; Kawahata, K.

Several codes have been developed to analyze plasma physics. However, most of them are developed to run on supercomputers. Therefore, users who typically use personal computers (PCs) find it difficult to use these codes. In order to facilitate the widespread use of these codes, a user-friendly interface is required. The authors propose Web interfaces for these codes. To demonstrate the usefulness of this approach, the authors developed Web interfaces for two analysis codes. One of them is for FIT developed by Murakami. This code is used to analyze the NBI heat deposition, etc. Because it requires electron density profiles, electron temperatures, and ion temperatures as polynomial expressions, those unfamiliar with the experiments find it difficult to use this code, especially visitors from other institutes. The second one is for visualizing the lines of force in the LHD (large helical device) developed by Watanabe. This code is used to analyze the interference caused by the lines of force resulting from the various structures installed in the vacuum vessel of the LHD. This code runs on PCs; however, it requires that the necessary parameters be edited manually. Using these Web interfaces, users can execute these codes interactively.

TheoReTS - An information system for theoretical spectra based on variational predictions from molecular potential energy and dipole moment surfaces

NASA Astrophysics Data System (ADS)

Rey, Michaël; Nikitin, Andrei V.; Babikov, Yurii L.; Tyuterev, Vladimir G.

2016-09-01

Knowledge of intensities of rovibrational transitions of various molecules and theirs isotopic species in wide spectral and temperature ranges is essential for the modeling of optical properties of planetary atmospheres, brown dwarfs and for other astrophysical applications. TheoReTS ("Theoretical Reims-Tomsk Spectral data") is an Internet accessible information system devoted to ab initio based rotationally resolved spectra predictions for some relevant molecular species. All data were generated from potential energy and dipole moment surfaces computed via high-level electronic structure calculations using variational methods for vibration-rotation energy levels and transitions. When available, empirical corrections to band centers were applied, all line intensities remaining purely ab initio. The current TheoReTS implementation contains information on four-to-six atomic molecules, including phosphine, methane, ethylene, silane, methyl-fluoride, and their isotopic species 13CH4 , 12CH3D , 12CH2D2 , 12CD4 , 13C2H4, … . Predicted hot methane line lists up to T = 2000 K are included. The information system provides the associated software for spectra simulation including absorption coefficient, absorption and emission cross-sections, transmittance and radiance. The simulations allow Lorentz, Gauss and Voight line shapes. Rectangular, triangular, Lorentzian, Gaussian, sinc and sinc squared apparatus function can be used with user-defined specifications for broadening parameters and spectral resolution. All information is organized as a relational database with the user-friendly graphical interface according to Model-View-Controller architectural tools. The full-featured web application is written on PHP using Yii framework and C++ software modules. In case of very large high-temperature line lists, a data compression is implemented for fast interactive spectra simulations of a quasi-continual absorption due to big line density. Applications for the TheoReTS may include: education/training in molecular absorption/emission, radiative and non-LTE processes, spectroscopic applications, opacity calculations for planetary and astrophysical applications. The system is freely accessible via internet on the two mirror sites: in Reims, France

Identification and Affinity-Quantification of ß-Amyloid and α-Synuclein Polypeptides Using On-Line SAW-Biosensor-Mass Spectrometry

NASA Astrophysics Data System (ADS)

Slamnoiu, Stefan; Vlad, Camelia; Stumbaum, Mihaela; Moise, Adrian; Lindner, Kathrin; Engel, Nicole; Vilanova, Mar; Diaz, Mireia; Karreman, Christiaan; Leist, Marcel; Ciossek, Thomas; Hengerer, Bastian; Vilaseca, Marta; Przybylski, Michael

2014-08-01

Bioaffinity analysis using a variety of biosensors has become an established tool for detection and quantification of biomolecular interactions. Biosensors, however, are generally limited by the lack of chemical structure information of affinity-bound ligands. On-line bioaffinity-mass spectrometry using a surface-acoustic wave biosensor (SAW-MS) is a new combination providing the simultaneous affinity detection, quantification, and mass spectrometric structural characterization of ligands. We describe here an on-line SAW-MS combination for direct identification and affinity determination, using a new interface for MS of the affinity-isolated ligand eluate. Key element of the SAW-MS combination is a microfluidic interface that integrates affinity-isolation on a gold chip, in-situ sample concentration, and desalting with a microcolumn for MS of the ligand eluate from the biosensor. Suitable MS- acquisition software has been developed that provides coupling of the SAW-MS interface to a Bruker Daltonics ion trap-MS, FTICR-MS, and Waters Synapt-QTOF- MS systems. Applications are presented for mass spectrometric identifications and affinity (KD) determinations of the neurodegenerative polypeptides, ß-amyloid (Aß), and pathophysiological and physiological synucleins (α- and ß-synucleins), two key polypeptide systems for Alzheimer's disease and Parkinson's disease, respectively. Moreover, first in vivo applications of αSyn polypeptides from brain homogenate show the feasibility of on-line affinity-MS to the direct analysis of biological material. These results demonstrate on-line SAW-bioaffinity-MS as a powerful tool for structural and quantitative analysis of biopolymer interactions.

Off-line programming motion and process commands for robotic welding of Space Shuttle main engines

NASA Technical Reports Server (NTRS)

Ruokangas, C. C.; Guthmiller, W. A.; Pierson, B. L.; Sliwinski, K. E.; Lee, J. M. F.

1987-01-01

The off-line-programming software and hardware being developed for robotic welding of the Space Shuttle main engine are described and illustrated with diagrams, drawings, graphs, and photographs. The menu-driven workstation-based interactive programming system is designed to permit generation of both motion and process commands for the robotic workcell by weld engineers (with only limited knowledge of programming or CAD systems) on the production floor. Consideration is given to the user interface, geometric-sources interfaces, overall menu structure, weld-parameter data base, and displays of run time and archived data. Ongoing efforts to address limitations related to automatic-downhand-configuration coordinated motion, a lack of source codes for the motion-control software, CAD data incompatibility, interfacing with the robotic workcell, and definition of the welding data base are discussed.

Stepwise Synthesis of Giant Unilamellar Vesicles on a Microfluidic Assembly Line

PubMed Central

2011-01-01

Among the molecular milieu of the cell, the membrane bilayer stands out as a complex and elusive synthetic target. We report a microfluidic assembly line that produces uniform cellular compartments from droplet, lipid, and oil/water interface starting materials. Droplets form in a lipid-containing oil flow and travel to a junction where the confluence of oil and extracellular aqueous media establishes a flow-patterned interface that is both stable and reproducible. A triangular post mediates phase transfer bilayer assembly by deflecting droplets from oil, through the interface, and into the extracellular aqueous phase to yield a continuous stream of unilamellar phospholipid vesicles with uniform and tunable size. The size of the droplet precursor dictates vesicle size, encapsulation of small-molecule cargo is highly efficient, and the single bilayer promotes functional insertion of a bacterial transmembrane pore. PMID:21309555

Assessment of water droplet evaporation mechanisms on hydrophobic and superhydrophobic substrates.

PubMed

Pan, Zhenhai; Dash, Susmita; Weibel, Justin A; Garimella, Suresh V

2013-12-23

Evaporation rates are predicted and important transport mechanisms identified for evaporation of water droplets on hydrophobic (contact angle ~110°) and superhydrophobic (contact angle ~160°) substrates. Analytical models for droplet evaporation in the literature are usually simplified to include only vapor diffusion in the gas domain, and the system is assumed to be isothermal. In the comprehensive model developed in this study, evaporative cooling of the interface is accounted for, and vapor concentration is coupled to local temperature at the interface. Conjugate heat and mass transfer are solved in the solid substrate, liquid droplet, and surrounding gas. Buoyancy-driven convective flows in the droplet and vapor domains are also simulated. The influences of evaporative cooling and convection on the evaporation characteristics are determined quantitatively. The liquid-vapor interface temperature drop induced by evaporative cooling suppresses evaporation, while gas-phase natural convection acts to enhance evaporation. While the effects of these competing transport mechanisms are observed to counterbalance for evaporation on a hydrophobic surface, the stronger influence of evaporative cooling on a superhydrophobic surface accounts for an overprediction of experimental evaporation rates by ~20% with vapor diffusion-based models. The local evaporation fluxes along the liquid-vapor interface for both hydrophobic and superhydrophobic substrates are investigated. The highest local evaporation flux occurs at the three-phase contact line region due to proximity to the higher temperature substrate, rather than at the relatively colder droplet top; vapor diffusion-based models predict the opposite. The numerically calculated evaporation rates agree with experimental results to within 2% for superhydrophobic substrates and 3% for hydrophobic substrates. The large deviations between past analytical models and the experimental data are therefore reconciled with the comprehensive model developed here.

Dynamic Properties of Electronic Trapping Centers at the Si-SiO2 Interface.

DTIC Science & Technology

1983-05-01

Variation of i,. %.rhich is the sum of the majorty and minoritl) the integration is over the semiconductor bandgap. The for- carrier emision and capture...majority carriers, and the dashed line is for majority,- counted for, will yield erroneous interface-state distribu- carrier emision onl) tions

Effect of Interfacial characteristics of metal clad polymeric substrates on electrical high frequency interconnection performance

NASA Technical Reports Server (NTRS)

Bhasin, K. B.; Romanofsky, R. R.; Ponchak, G. E.; Liu, D. C.

1984-01-01

Etched metallic conductor lines on metal clad polymeric substrates are used for electronic component interconnections. Significant signal losses are observed for microstrip conductor lines used for interconnecting high frequency devices. At these frequencies, the electronic signal travels closer to the metal-polymer interface due to the skin effect. Copper-teflon interfaces were characterized by scanning electron microscopy (SEM) and Auger electron spectroscopy (AES) to determine the interfacial properties. Data relating roughness of the copper film to signal losses was compared to theory. Films used to enhance adhesion are found, to contribute to these losses.

Combline designs improve mm-wave filter performance

NASA Astrophysics Data System (ADS)

Hey-Shipton, Gregory L.

1990-10-01

Combline filters with 2- to 75-percent bandwidths and orders up to 19 are discussed. They are realized as coupled rectangular coaxial transmission lines, since this type of transmission line is characterized by machinability and the wide variation in coupling coefficients that can be realized with rectangular bars. A broadband combline filter designed as a 19th-order, 0.01-dB equal-ripple Chebyshev type is presented, along with a third-order 0.001-dB equal-ripple Chebyshev filter with a 200-MHz bandwidth centered at 8.0 GHz. Interfaces to standard 50-ohm coaxial lines, as well as structures for waveguide interfaces are described, and focus is placed on a two-step impedance transformer matching a 538-ohm waveguide characteristic impedance to a 95-ohm filter terminal impedance.

Collaborating with human factors when designing an electronic textbook

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ratner, J.A.; Zadoks, R.I.; Attaway, S.W.

The development of on-line engineering textbooks presents new challenges to authors to effectively integrate text and tools in an electronic environment. By incorporating human factors principles of interface design and cognitive psychology early in the design process, a team at Sandia National Laboratories was able to make the end product more usable and shorten the prototyping and editing phases. A critical issue was simultaneous development of paper and on-line versions of the textbook. In addition, interface consistency presented difficulties with distinct goals and limitations for each media. Many of these problems were resolved swiftly with human factors input using templates,more » style guides and iterative usability testing of both paper and on-line versions. Writing style continuity was also problematic with numerous authors contributing to the text.« less

A table of semiempirical gf values. Part 1: Wavelengths: 5.2682 nm to 272.3380 nm. [to calculate line-blanketed model atmospheres for solar and stellar spectra

NASA Technical Reports Server (NTRS)

Kurucz, R. L.; Peytremann, E.

1975-01-01

The gf values for 265,587 atomic lines selected from the line data used to calculate line-blanketed model atmospheres are tabulated. These data are especially useful for line identification and spectral synthesis in solar and stellar spectra. The gf values are calculated semiempirically by using scaled Thomas-Fermi-Dirac radial wavefunctions and eigenvectors found through least-squares fits to observed energy levels. Included in the calculation are the first five or six stages of ionization for sequences up through nickel. Published gf values are included for elements heavier than nickel. The tabulation is restricted to lines with wavelengths less than 10 micrometers.

The sequence measurement system of the IR camera

NASA Astrophysics Data System (ADS)

Geng, Ai-hui; Han, Hong-xia; Zhang, Hai-bo

2011-08-01

Currently, the IR cameras are broadly used in the optic-electronic tracking, optic-electronic measuring, fire control and optic-electronic countermeasure field, but the output sequence of the most presently applied IR cameras in the project is complex and the giving sequence documents from the leave factory are not detailed. Aiming at the requirement that the continuous image transmission and image procession system need the detailed sequence of the IR cameras, the sequence measurement system of the IR camera is designed, and the detailed sequence measurement way of the applied IR camera is carried out. The FPGA programming combined with the SignalTap online observation way has been applied in the sequence measurement system, and the precise sequence of the IR camera's output signal has been achieved, the detailed document of the IR camera has been supplied to the continuous image transmission system, image processing system and etc. The sequence measurement system of the IR camera includes CameraLink input interface part, LVDS input interface part, FPGA part, CameraLink output interface part and etc, thereinto the FPGA part is the key composed part in the sequence measurement system. Both the video signal of the CmaeraLink style and the video signal of LVDS style can be accepted by the sequence measurement system, and because the image processing card and image memory card always use the CameraLink interface as its input interface style, the output signal style of the sequence measurement system has been designed into CameraLink interface. The sequence measurement system does the IR camera's sequence measurement work and meanwhile does the interface transmission work to some cameras. Inside the FPGA of the sequence measurement system, the sequence measurement program, the pixel clock modification, the SignalTap file configuration and the SignalTap online observation has been integrated to realize the precise measurement to the IR camera. Te sequence measurement program written by the verilog language combining the SignalTap tool on line observation can count the line numbers in one frame, pixel numbers in one line and meanwhile account the line offset and row offset of the image. Aiming at the complex sequence of the IR camera's output signal, the sequence measurement system of the IR camera accurately measures the sequence of the project applied camera, supplies the detailed sequence document to the continuous system such as image processing system and image transmission system and gives out the concrete parameters of the fval, lval, pixclk, line offset and row offset. The experiment shows that the sequence measurement system of the IR camera can get the precise sequence measurement result and works stably, laying foundation for the continuous system.

The Euler’s Graphical User Interface Spreadsheet Calculator for Solving Ordinary Differential Equations by Visual Basic for Application Programming

NASA Astrophysics Data System (ADS)

Gaik Tay, Kim; Cheong, Tau Han; Foong Lee, Ming; Kek, Sie Long; Abdul-Kahar, Rosmila

2017-08-01

In the previous work on Euler’s spreadsheet calculator for solving an ordinary differential equation, the Visual Basic for Application (VBA) programming was used, however, a graphical user interface was not developed to capture users input. This weakness may make users confuse on the input and output since those input and output are displayed in the same worksheet. Besides, the existing Euler’s spreadsheet calculator is not interactive as there is no prompt message if there is a mistake in inputting the parameters. On top of that, there are no users’ instructions to guide users to input the derivative function. Hence, in this paper, we improved previous limitations by developing a user-friendly and interactive graphical user interface. This improvement is aimed to capture users’ input with users’ instructions and interactive prompt error messages by using VBA programming. This Euler’s graphical user interface spreadsheet calculator is not acted as a black box as users can click on any cells in the worksheet to see the formula used to implement the numerical scheme. In this way, it could enhance self-learning and life-long learning in implementing the numerical scheme in a spreadsheet and later in any programming language.

Interface-induced localization in AlSb/InAs heterostructures

NASA Astrophysics Data System (ADS)

Shaw, M. J.; Briddon, P. R.; Jaros, M.

1995-12-01

The existence of localized states at perfect InSb-like interfaces in AlSb/InAs superlattices is predicted from ab initio pseudopotential calculations. Localized states are predicted in both the valence and conduction bands, the former being identifiable with the interface states proposed by Kroemer, Nguyen, and Brar [J. Vac. Sci. Technol. 10, 1769 (1990)]. The existence of these interface localized states is invoked to explain the reported experimental dependence of the band gap upon interface types in such superlattices.

Analytical solution for the transient wave propagation of a buried cylindrical P-wave line source in a semi-infinite elastic medium with a fluid surface layer

NASA Astrophysics Data System (ADS)

Shan, Zhendong; Ling, Daosheng

2018-02-01

This article develops an analytical solution for the transient wave propagation of a cylindrical P-wave line source in a semi-infinite elastic solid with a fluid layer. The analytical solution is presented in a simple closed form in which each term represents a transient physical wave. The Scholte equation is derived, through which the Scholte wave velocity can be determined. The Scholte wave is the wave that propagates along the interface between the fluid and solid. To develop the analytical solution, the wave fields in the fluid and solid are defined, their analytical solutions in the Laplace domain are derived using the boundary and interface conditions, and the solutions are then decomposed into series form according to the power series expansion method. Each item of the series solution has a clear physical meaning and represents a transient wave path. Finally, by applying Cagniard's method and the convolution theorem, the analytical solutions are transformed into the time domain. Numerical examples are provided to illustrate some interesting features in the fluid layer, the interface and the semi-infinite solid. When the P-wave velocity in the fluid is higher than that in the solid, two head waves in the solid, one head wave in the fluid and a Scholte wave at the interface are observed for the cylindrical P-wave line source.

Flight Planning in the Cloud

NASA Technical Reports Server (NTRS)

Flores, Sarah L.; Chapman, Bruce D.; Tung, Waye W.; Zheng, Yang

2011-01-01

This new interface will enable Principal Investigators (PIs), as well as UAVSAR (Uninhabited Aerial Vehicle Synthetic Aperture Radar) members to do their own flight planning and time estimation without having to request flight lines through the science coordinator. It uses an all-in-one Google Maps interface, a JPL hosted database, and PI flight requirements to design an airborne flight plan. The application will enable users to see their own flight plan being constructed interactively through a map interface, and then the flight planning software will generate all the files necessary for the flight. Afterward, the UAVSAR team can then complete the flight request, including calendaring and supplying requisite flight request files in the expected format for processing by NASA s airborne science program. Some of the main features of the interface include drawing flight lines on the map, nudging them, adding them to the current flight plan, and reordering them. The user can also search and select takeoff, landing, and intermediate airports. As the flight plan is constructed, all of its components are constantly being saved to the database, and the estimated flight times are updated. Another feature is the ability to import flight lines from previously saved flight plans. One of the main motivations was to make this Web application as simple and intuitive as possible, while also being dynamic and robust. This Web application can easily be extended to support other airborne instruments.

Blind predictions of protein interfaces by docking calculations in CAPRI.

PubMed

Lensink, Marc F; Wodak, Shoshana J

2010-11-15

Reliable prediction of the amino acid residues involved in protein-protein interfaces can provide valuable insight into protein function, and inform mutagenesis studies, and drug design applications. A fast-growing number of methods are being proposed for predicting protein interfaces, using structural information, energetic criteria, or sequence conservation or by integrating multiple criteria and approaches. Overall however, their performance remains limited, especially when applied to nonobligate protein complexes, where the individual components are also stable on their own. Here, we evaluate interface predictions derived from protein-protein docking calculations. To this end we measure the overlap between the interfaces in models of protein complexes submitted by 76 participants in CAPRI (Critical Assessment of Predicted Interactions) and those of 46 observed interfaces in 20 CAPRI targets corresponding to nonobligate complexes. Our evaluation considers multiple models for each target interface, submitted by different participants, using a variety of docking methods. Although this results in a substantial variability in the prediction performance across participants and targets, clear trends emerge. Docking methods that perform best in our evaluation predict interfaces with average recall and precision levels of about 60%, for a small majority (60%) of the analyzed interfaces. These levels are significantly higher than those obtained for nonobligate complexes by most extant interface prediction methods. We find furthermore that a sizable fraction (24%) of the interfaces in models ranked as incorrect in the CAPRI assessment are actually correctly predicted (recall and precision ≥50%), and that these models contribute to 70% of the correct docking-based interface predictions overall. Our analysis proves that docking methods are much more successful in identifying interfaces than in predicting complexes, and suggests that these methods have an excellent potential of addressing the interface prediction challenge. © 2010 Wiley-Liss, Inc.

The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Jie; Wang, Lin-Wang, E-mail: lwwang@lbl.gov; Liu, Zhen-Fei

2016-06-27

We apply a recently developed Wannier–Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. Our results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.

The nature of the Fe–graphene interface at the nanometer level

DOE PAGES

Cattelan, M.; Peng, G. W.; Cavaliere, E.; ...

2014-12-22

The emerging fields of graphene-based magnetic and spintronic devices require a deep understanding of the interface between graphene and ferromagnetic metals. This paper reports a detailed investigation at the nanometer level of the Fe–graphene interface carried out by angle-resolved photoemission, high-resolution photoemission from core levels, near edge X-ray absorption fine structure, scanning tunnelling microscopy and spin polarized density functional theory calculations. Quasi-free-standing graphene was grown on Pt(111), and the iron film was either deposited atop or intercalated beneath graphene. Here, calculations and experimental results show that iron strongly modifies the graphene band structure and lifts its π band spin degeneracy.

An elastic analysis of stresses in a uniaxially loaded sheet containing an interference-fit bolt

NASA Technical Reports Server (NTRS)

Crews, J. H., Jr.

1972-01-01

The stresses in a sheet with an interference-fit bolt have been calculated for two sheet-bolt interface conditions: a frictionless interface and a fixed (no-slip) interface. The stress distributions were calculated for various combinations of sheet and bolt moduli. The results show that for repeated loading the local stress range is significantly smaller if an interference bolt is used instead of a loosely fitting one. This reduction in local stress range is more pronounced when the ratio of bolt modulus to sheet modulus is large. The analysis also indicates that currently used standard values of interference cause yielding in the sheet.

A Web-based interface to calculate phonotactic probability for words and nonwords in English

PubMed Central

VITEVITCH, MICHAEL S.; LUCE, PAUL A.

2008-01-01

Phonotactic probability refers to the frequency with which phonological segments and sequences of phonological segments occur in words in a given language. We describe one method of estimating phonotactic probabilities based on words in American English. These estimates of phonotactic probability have been used in a number of previous studies and are now being made available to other researchers via a Web-based interface. Instructions for using the interface, as well as details regarding how the measures were derived, are provided in the present article. The Phonotactic Probability Calculator can be accessed at http://www.people.ku.edu/~mvitevit/PhonoProbHome.html. PMID:15641436

MER SPICE Interface

NASA Technical Reports Server (NTRS)

Sayfi, Elias

2004-01-01

MER SPICE Interface is a software module for use in conjunction with the Mars Exploration Rover (MER) mission and the SPICE software system of the Navigation and Ancillary Information Facility (NAIF) at NASA's Jet Propulsion Laboratory. (SPICE is used to acquire, record, and disseminate engineering, navigational, and other ancillary data describing circumstances under which data were acquired by spaceborne scientific instruments.) Given a Spacecraft Clock value, MER SPICE Interface extracts MER-specific data from SPICE kernels (essentially, raw data files) and calculates values for Planet Day Number, Local Solar Longitude, Local Solar Elevation, Local Solar Azimuth, and Local Solar Time (UTC). MER SPICE Interface was adapted from a subroutine, denoted m98SpiceIF written by Payam Zamani, that was intended to calculate SPICE values for the Mars Polar Lander. The main difference between MER SPICE Interface and m98SpiceIf is that MER SPICE Interface does not explicitly call CHRONOS, a time-conversion program that is part of a library of utility subprograms within SPICE. Instead, MER SPICE Interface mimics some portions of the CHRONOS code, the advantage being that it executes much faster and can efficiently be called from a pipeline of events in a parallel processing environment.

Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study

NASA Technical Reports Server (NTRS)

Wilson, M. A.; Pohorille, A.

1997-01-01

The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the surface adsorbed state. Scattering calculations of ethanol molecules from a gas phase thermal distribution indicate that the mass accommodation coefficient is 0.98, and the molecules become thermalized within 10 ps of striking the interface. It was determined that the formation of the solvation structure around the ethanol molecule at the interface is not the rate-determining step in its uptake into water droplets. The motion of an ethanol molecule in a water lamella was followed for 30 ns. The time evolution of the probability distribution of finding an ethanol molecule that was initially located at the interface is very well described by the diffusion equation on the free energy surface.

First-principles calculation of electronic energy level alignment at electrochemical interfaces

NASA Astrophysics Data System (ADS)

Azar, Yavar T.; Payami, Mahmoud

2017-08-01

Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this study, using first-principles DFT calculation, we have determined the level shifts of the semiconductors TiO2 and ZnO at the interfaces with MeCN and DMF solvent molecules. The level shifts of semiconductor are obtained using the potential difference between the clean and exposed surfaces of asymmetric slabs. In this work, neglecting the effects of present ions in the electrolyte solution, we have shown that the solvent molecules give rise to an up-shift for the levels, and the amount of this shift varies with coverage. It is also shown that the shapes of density of states do not change sensibly near the gap. Molecular dynamics simulations of the interface have shown that at room temperatures the semiconductor surface is not fully covered by the solvent molecules, and one must use intermediate values in an static calculations.

Magnetic moments, coupling, and interface interdiffusion in Fe/V(001) superlattices

NASA Astrophysics Data System (ADS)

Schwickert, M. M.; Coehoorn, R.; Tomaz, M. A.; Mayo, E.; Lederman, D.; O'brien, W. L.; Lin, Tao; Harp, G. R.

1998-06-01

Epitaxial Fe/V(001) multilayers are studied both experimentally and by theoretical calculations. Sputter-deposited epitaxial films are characterized by x-ray diffraction, magneto-optical Kerr effect, and x-ray magnetic circular dichroism. These results are compared with first-principles calculations modeling different amounts of interface interdiffusion. The exchange coupling across the V layers is observed to oscillate, with antiferromagnetic peaks near the V layer thicknesses tV~22, 32, and 42 Å. For all films including superlattices and alloys, the average V magnetic moment is antiparallel to that of Fe. The average V moment increases slightly with increasing interdiffusion at the Fe/V interface. Calculations modeling mixed interface layers and measurements indicate that all V atoms are aligned with one another for tV<~15 Å, although the magnitude of the V moment decays toward the center of the layer. This ``transient ferromagnetic'' state arises from direct (d-d) exchange coupling between V atoms in the layer. It is argued that the transient ferromagnetism suppresses the first antiferromagnetic coupling peak between Fe layers, expected to occur at tV~12 Å.

First-principles study of metallic iron interfaces

NASA Astrophysics Data System (ADS)

Hung, A.; Yarovsky, I.; Muscat, J.; Russo, S.; Snook, I.; Watts, R. O.

2002-04-01

Adhesion between clean, bulk-terminated bcc Fe(1 0 0) and Fe(1 1 0) matched and mismatched surfaces was simulated within the theoretical framework of the density functional theory. The generalized-gradient spin approximation exchange-correlation functional was used in conjunction with a plane wave-ultrasoft pseudopotential representation. The structure and properties of bulk bcc Fe were calculated in order to establish the reliability of the methodology employed, as well as to determine suitably converged values of computational parameters to be used in subsequent surface calculations. Interfaces were modelled using a single supercell approach, with the interfacial separation distance manipulated by the size of vacuum separation between vertically adjacent surface cells. The adhesive energies at discrete interfacial separations were calculated for each interface and the resulting data fitted to the universal binding energy relation (UBER) of Rose et al. [Phys. Rev. Lett. 47 (1981) 675]. An interpretation of the values of the fitted UBER parameters for the four Fe interfaces studied is given. In addition, a discussion on the validity of the employed computational methodology is presented.

Comparison study on the calculation formula of evaporation mass flux through the plane vapour-liquid interface

NASA Astrophysics Data System (ADS)

Zhang, L.; Li, Y. R.; Zhou, L. Q.; Wu, C. M.

2017-11-01

In order to understand the influence of various factors on the evaporation rate on the vapor-liquid interface, the evaporation process of water in pure steam environment was calculated based on the statistical rate theory (SRT), and the results were compared with those from the traditional Hertz-Knudsen equation. It is found that the evaporation rate on the vapor-liquid interface increases with the increase of evaporation temperature and evaporation temperature difference and the decrease of vapor pressure. When the steam is in a superheated state, even if the temperature of the liquid phase is lower than that of the vapor phase, the evaporation may also occur on the vapor-liquid interface; at this time, the absolute value of the critical temperature difference for occurring evaporation decreases with the increase of vapor pressure. When the evaporation temperature difference is smaller, the theoretical calculation results based on the SRT are basically the same as the predicated results from the Hertz-Knudsen equation; but the deviation between them increases with the increase of temperature difference.

SpecBit, DecayBit and PrecisionBit: GAMBIT modules for computing mass spectra, particle decay rates and precision observables

NASA Astrophysics Data System (ADS)

Athron, Peter; Balázs, Csaba; Dal, Lars A.; Edsjö, Joakim; Farmer, Ben; Gonzalo, Tomás E.; Kvellestad, Anders; McKay, James; Putze, Antje; Rogan, Chris; Scott, Pat; Weniger, Christoph; White, Martin

2018-01-01

We present the GAMBIT modules SpecBit, DecayBit and PrecisionBit. Together they provide a new framework for linking publicly available spectrum generators, decay codes and other precision observable calculations in a physically and statistically consistent manner. This allows users to automatically run various combinations of existing codes as if they are a single package. The modular design allows software packages fulfilling the same role to be exchanged freely at runtime, with the results presented in a common format that can easily be passed to downstream dark matter, collider and flavour codes. These modules constitute an essential part of the broader GAMBIT framework, a major new software package for performing global fits. In this paper we present the observable calculations, data, and likelihood functions implemented in the three modules, as well as the conventions and assumptions used in interfacing them with external codes. We also present 3-BIT-HIT, a command-line utility for computing mass spectra, couplings, decays and precision observables in the MSSM, which shows how the three modules can easily be used independently of GAMBIT.

Antifreeze Proteins at the Ice/Water Interface: Three Calculated Discriminating Properties for Orientation of Type I Proteins

PubMed Central

Wierzbicki, Andrzej; Dalal, Pranav; Cheatham, Thomas E.; Knickelbein, Jared E.; Haymet, A. D. J.; Madura, Jeffry D.

2007-01-01

Antifreeze proteins (AFPs) protect many plants and organisms from freezing in low temperatures. Of the different AFPs, the most studied AFP Type I from winter flounder is used in the current computational studies to gain molecular insight into its adsorption at the ice/water interface. Employing molecular dynamics simulations, we calculate the free energy difference between the hydrophilic and hydrophobic faces of the protein interacting with ice. Furthermore, we identify three properties of Type I “antifreeze” proteins that discriminate among these two orientations of the protein at the ice/water interface. The three properties are: the “surface area” of the protein; a measure of the interaction of the protein with neighboring water molecules as determined by the number of hydrogen bond count, for example; and the side-chain orientation angles of the threonine residues. All three discriminants are consistent with our free energy results, which clearly show that the hydrophilic protein face orientations toward the ice/water interface, as hypothesized from experimental and ice/vacuum simulations, are incorrect and support the hypothesis that the hydrophobic face is oriented toward the ice/water interface. The adsorption free energy is calculated to be 2–3 kJ/mol. PMID:17526572

Exploration of bulk and interface behavior of gas molecules and 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid using equilibrium and nonequilibrium molecular dynamics simulation and quantum chemical calculation.

PubMed

Yang, Quan; Achenie, Luke E K

2018-04-18

Ionic liquids (ILs) show brilliant performance in separating gas impurities, but few researchers have performed an in-depth exploration of the bulk and interface behavior of penetrants and ILs thoroughly. In this research, we have performed a study on both molecular dynamics (MD) simulation and quantum chemical (QC) calculation to explore the transport of acetylene and ethylene in the bulk and interface regions of 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]-[BF4]). The diffusivity, solubility and permeability of gas molecules in the bulk were researched with MD simulation first. The subdiffusion behavior of gas molecules is induced by coupling between the motion of gas molecules and the ions, and the relaxation processes of the ions after the disturbance caused by gas molecules. Then, QC calculation was performed to explore the optical geometry of ions, ion pairs and complexes of ions and penetrants, and interaction potential for pairs and complexes. Finally, nonequilibrium MD simulation was performed to explore the interface structure and properties of the IL-gas system and gas molecule behavior in the interface region. The research results may be used in the design of IL separation media.

A comparison of coupled freshwater-saltwater sharp-interface and convective-dispersive models of saltwater intrusion in a layered aquifer system

USGS Publications Warehouse

Hill, Mary C.

1988-01-01

Simulated results of the coupled freshwater-saltwater sharp interface and convective-dispersive numerical models are compared by using steady-state cross-sectional simulations. The results indicate that in some aquifers the calculated sharp interface is located further landward than would be expected.

Thermodynamics of inversion-domain boundaries in aluminum nitride: Interplay between interface energy and electric dipole potential energy

NASA Astrophysics Data System (ADS)

Zhang, J. Y.; Xie, Y. P.; Guo, H. B.; Chen, Y. G.

2018-05-01

Aluminum nitride (AlN) has a polar crystal structure that is susceptible to electric dipolar interactions. The inversion domains in AlN, similar to those in GaN and other wurtzite-structure materials, decrease the energy associated with the electric dipolar interactions at the expense of inversion-domain boundaries, whose interface energy has not been quantified. We study the atomic structures of six different inversion-domain boundaries in AlN, and compare their interface energies from density functional theory calculations. The low-energy interfaces have atomic structures with similar bonding geometry as those in the bulk phase, while the high-energy interfaces contain N-N wrong bonds. We calculate the formation energy of an inversion domain using the interface energy and dipoles' electric-field energy, and find that the distribution of the inversion domains is an important parameter for the microstructures of AlN films. Using this thermodynamic model, it is possible to control the polarity and microstructure of AlN films by tuning the distribution of an inversion-domain nucleus and by selecting the low-energy synthesis methods.

Graphene-ferromagnet interfaces: hybridization, magnetization and charge transfer.

PubMed

Abtew, Tesfaye; Shih, Bi-Ching; Banerjee, Sarbajit; Zhang, Peihong

2013-03-07

Electronic and magnetic properties of graphene-ferromagnet interfaces are investigated using first-principles electronic structure methods in which a single layer graphene is adsorbed on Ni(111) and Co(111) surfaces. Due to the symmetry matching and orbital overlap, the hybridization between graphene pπ and Ni (or Co) d(z(2)) states is very strong. This pd hybridization, which is both spin and k dependent, greatly affects the electronic and magnetic properties of the interface, resulting in a significantly reduced (by about 20% for Ni and 10% for Co) local magnetic moment of the top ferromagnetic layer at the interface and an induced spin polarization on the graphene layer. The calculated induced magnetic moment on the graphene layer agrees well with a recent experiment. In addition, a substantial charge transfer across the graphene-ferromagnet interfaces is observed. We also investigate the effects of thickness of the ferromagnet slab on the calculated electronic and magnetic properties of the interface. The strength of the pd hybridization and the thickness-dependent interfacial properties may be exploited to design structures with desirable magnetic and transport properties for spintronic applications.

Experimental study of the heated contact line region for a pure fluid and binary fluid mixture in microgravity.

PubMed

Nguyen, Thao T T; Kundan, Akshay; Wayner, Peter C; Plawsky, Joel L; Chao, David F; Sicker, Ronald J

2017-02-15

Understanding the dynamics of phase change heat and mass transfer in the three-phase contact line region is a critical step toward improving the efficiency of phase change processes. Phase change becomes especially complicated when a fluid mixture is used. In this paper, a wickless heat pipe was operated on the International Space Station (ISS) to study the contact line dynamics of a pentane/isohexane mixture. Different interfacial regions were identified, compared, and studied. Using high resolution (50×), interference images, we calculated the curvature gradient of the liquid-vapor interface at the contact line region along the edges of the heat pipe. We found that the curvature gradient in the evaporation region increases with increasing heat flux magnitude and decreasing pentane concentration. The curvature gradient for the mixture case is larger than for the pure pentane case. The difference between the two cases increases as pentane concentration decreases. Our data showed that the curvature gradient profile within the evaporation section is separated into two regions with the boundary between the two corresponding to the location of a thick, liquid, "central drop" region at the point of maximum internal local heat flux. We found that the curvature gradients at the central drop and on the flat surfaces where condensation begins are one order of magnitude smaller than the gradients in the corner meniscus indicating the driving forces for fluid flow are much larger in the corners. Copyright © 2016 Elsevier Inc. All rights reserved.

A UBK-space Visualization Tool for the Magnetosphere

NASA Astrophysics Data System (ADS)

Mohan, M.; Sheldon, R. B.

2001-12-01

One of the stumbling blocks to understanding particle transport in the magnetosphere has been the difficulty to follow, track and model the motion of ions through the realistic magnetic and electric fields of the Earth. Under the weak assumption that the first two invariants remain conserved, Whipple [1978] found a coordinate transformation that makes all charged particles travel on straight lines in UBK-space. The transform permits the quantitative calculation of conservative phase space transport for all particles with energies less than ~100 MeV, especially ring current energies (Sheldon and Gaffey [1993]). Furthermore Sheldon and Eastman [1997] showed how this transform extended the validity of diffusion models to realistic magnetospheres over the entire energy range. However, widespread usage of this transform has been limited by its non-intuitive UBK coordinates. We present a Virtual Reality Meta Language (VRML) interface to the calculation of UBK transform demonstrating its usefulness in describing both static features of the magnetosphere, such as the plasmapause, and dynamic features, such as ring current injection and loss. The core software is written in C for speed, whereas the interface is constructed in Perl and Javascript. The code is freely available, and intended for portability and modularity. R.B. Sheldon and T. Eastman ``Particle Transport in the Magnetosphere: A New Diffusion Model", GRL, 24(7), 811-814, 1997. Whipple, Jr, E. C. ``(U,B,K) coordinates: A natural system for studying magnetospheric convection". JGR, 83, 4318-4326, 1978. Sheldon, R. B. and J. D. Gaffey, Jr. ``Particle tracing in the magnetosphere: New algorithms and results." GRL, 20, 767-770, 1993.

Implementation of equivalent domain integral method in the two-dimensional analysis of mixed mode problems

NASA Technical Reports Server (NTRS)

Raju, I. S.; Shivakumar, K. N.

1989-01-01

An equivalent domain integral (EDI) method for calculating J-intergrals for two-dimensional cracked elastic bodies is presented. The details of the method and its implementation are presented for isoparametric elements. The total and product integrals consist of the sum of an area of domain integral and line integrals on the crack faces. The line integrals vanish only when the crack faces are traction free and the loading is either pure mode 1 or pure mode 2 or a combination of both with only the square-root singular term in the stress field. The EDI method gave accurate values of the J-integrals for two mode I and two mixed mode problems. Numerical studies showed that domains consisting of one layer of elements are sufficient to obtain accurate J-integral values. Two procedures for separating the individual modes from the domain integrals are presented. The procedure that uses the symmetric and antisymmetric components of the stress and displacement fields to calculate the individual modes gave accurate values of the integrals for all problems analyzed. The EDI method when applied to a problem of an interface crack in two different materials showed that the mode 1 and mode 2 components are domain dependent while the total integral is not. This behavior is caused by the presence of the oscillatory part of the singularity in bimaterial crack problems. The EDI method, thus, shows behavior similar to the virtual crack closure method for bimaterial problems.

Structural and electronic properties of the transition layer at the SiO{sub 2}/4H-SiC interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Wenbo; Wang, Dejun, E-mail: dwang121@dlut.edu.cn; Zhao, Jijun

Using first-principles methods, we generate an amorphous SiO{sub 2}/4H-SiC interface with a transition layer. Based this interface model, we investigate the structural and electronic properties of the interfacial transition layer. The calculated Si 2p core-level shifts for this interface are comparable to the experimental data, indicating that various SiC{sub x}O{sub y} species should be present in this interface transition layer. The analysis of the electronic structures reveals that the tetrahedral SiC{sub x}O{sub y} structures cannot introduce any of the defect states at the interface. Interestingly, our transition layer also includes a C-C=C trimer and SiO{sub 5} configurations, which lead tomore » the generation of interface states. The accurate positions of Kohn-Sham energy levels associated with these defects are further calculated within the hybrid functional scheme. The Kohn-Sham energy levels of the carbon trimer and SiO{sub 5} configurations are located near the conduction and valence band of bulk 4H-SiC, respectively. The result indicates that the carbon trimer occurred in the transition layer may be a possible origin of near interface traps. These findings provide novel insight into the structural and electronic properties of the realistic SiO{sub 2}/SiC interface.« less

Simulation numerique de l'effet du reflecteur radial sur les cellules rep en utilisant les codes DRAGON et DONJON

NASA Astrophysics Data System (ADS)

Bejaoui, Najoua

The pressurized water nuclear reactors (PWRs) is the largest fleet of nuclear reactors in operation around the world. Although these reactors have been studied extensively by designers and operators using efficient numerical methods, there are still some calculation weaknesses, given the geometric complexity of the core, still unresolved such as the analysis of the neutron flux's behavior at the core-reflector interface. The standard calculation scheme is a two steps process. In the first step, a detailed calculation at the assembly level with reflective boundary conditions, provides homogenized cross-sections for the assemblies, condensed to a reduced number of groups; this step is called the lattice calculation. The second step uses homogenized properties in each assemblies to calculate reactor properties at the core level. This step is called the full-core calculation or whole-core calculation. This decoupling of the two calculation steps is the origin of methodological bias particularly at the interface core reflector: the periodicity hypothesis used to calculate cross section librairies becomes less pertinent for assemblies that are adjacent to the reflector generally represented by these two models: thus the introduction of equivalent reflector or albedo matrices. The reflector helps to slowdown neutrons leaving the reactor and returning them to the core. This effect leads to two fission peaks in fuel assemblies localised at the core/reflector interface, the fission rate increasing due to the greater proportion of reentrant neutrons. This change in the neutron spectrum arises deep inside the fuel located on the outskirts of the core. To remedy this we simulated a peripheral assembly reflected with TMI-PWR reflector and developed an advanced calculation scheme that takes into account the environment of the peripheral assemblies and generate equivalent neutronic properties for the reflector. This scheme is tested on a core without control mechanisms and charged with fresh fuel. The results of this study showed that explicit representation of reflector and calculation of peripheral assembly with our advanced scheme allow corrections to the energy spectrum at the core interface and increase the peripheral power by up to 12% compared with that of the reference scheme.

Measuring Input Thresholds on an Existing Board

NASA Technical Reports Server (NTRS)

Kuperman, Igor; Gutrich, Daniel G.; Berkun, Andrew C.

2011-01-01

A critical PECL (positive emitter-coupled logic) interface to Xilinx interface needed to be changed on an existing flight board. The new Xilinx input interface used a CMOS (complementary metal-oxide semiconductor) type of input, and the driver could meet its thresholds typically, but not in worst-case, according to the data sheet. The previous interface had been based on comparison with an external reference, but the CMOS input is based on comparison with an internal divider from the power supply. A way to measure what the exact input threshold was for this device for 64 inputs on a flight board was needed. The measurement technique allowed an accurate measurement of the voltage required to switch a Xilinx input from high to low for each of the 64 lines, while only probing two of them. Directly driving an external voltage was considered too risky, and tests done on any other unit could not be used to qualify the flight board. The two lines directly probed gave an absolute voltage threshold calibration, while data collected on the remaining 62 lines without probing gave relative measurements that could be used to identify any outliers. The PECL interface was forced to a long-period square wave by driving a saturated square wave into the ADC (analog to digital converter). The active pull-down circuit was turned off, causing each line to rise rapidly and fall slowly according to the input s weak pull-down circuitry. The fall time shows up as a change in the pulse width of the signal ready by the Xilinx. This change in pulse width is a function of capacitance, pulldown current, and input threshold. Capacitance was known from the different trace lengths, plus a gate input capacitance, which is the same for all inputs. The pull-down current is the same for all inputs including the two that are probed directly. The data was combined, and the Excel solver tool was used to find input thresholds for the 62 lines. This was repeated over different supply voltages and temperatures to show that the interface had voltage margin under all worst case conditions. Gate input thresholds are normally measured at the manufacturer when the device is on a chip tester. A key function of this machine was duplicated on an existing flight board with no modifications to the nets to be tested, with the exception of changes in the FPGA program.

Calculation of the Schottky barrier and current–voltage characteristics of metal–alloy structures based on silicon carbide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Altuhov, V. I., E-mail: altukhovv@mail.ru; Kasyanenko, I. S.; Sankin, A. V.

2016-09-15

A simple but nonlinear model of the defect density at a metal–semiconductor interface, when a Schottky barrier is formed by surface defects states localized at the interface, is developed. It is shown that taking the nonlinear dependence of the Fermi level on the defect density into account leads to a Schottky barrier increase by 15–25%. The calculated barrier heights are used to analyze the current–voltage characteristics of n-M/p-(SiC){sub 1–x}(AlN){sub x} structures. The results of calculations are compared to experimental data.

Pore-scale modeling of moving contact line problems in immiscible two-phase flow.

NASA Astrophysics Data System (ADS)

Kucala, A.; Noble, D.; Martinez, M. J.

2016-12-01

Two immiscible fluids in static equilibrium form a common interface along a solid surface, characterized as the static contact (wetting) angle and is a function of surface geometry, intermolecular forces, and interfacial surface energies manifested as interfacial tension. This static configuration may become perturbed due to external force imbalances (mass injection, pressure gradients, buoyancy, etc.) and the contact line location and interface curvature becomes dynamic. Accurate modeling of moving contact line (MCL) problems is imperative in predicting capillary pressure vs. saturation curves, permeability, and preferential flow paths for a variety of applications, including geological carbon storage (GCS) and enhanced oil recovery (EOR). Here, we present a model for the moving contact line using pore-scale computational fluid dynamics (CFD) which solves the full, time-dependent Navier-Stokes equations using the Galerkin finite-element method. The MCL is modeled as a surface traction force proportional to the surface tension, dependent on the static properties of the immiscible fluid/solid system. The moving two-phase interface is tracked using the level set method and discretized with the conformal decomposition finite element method (CDFEM), allowing for surface tension effects to be computed at the exact interface location. We present a variety of verification test cases for simple two- and three-dimensional geometries to validate the current model, including threshold pressure predictions in flows through pore-throats for a variety of wetting angles. Simulations involving more complex geometries are also presented to be used in future simulations for GCS and EOR problems. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000

Bioanalytical Applications of Fluorescence Line-Narrowing and Non-Line-Narrowing Spectroscopy Interfaced with Capillary Electrophoresis and High-Performance Liquid Chromatography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roberts, Kenneth Paul

Capillary electrophoresis (CE) and high-performance liquid chromatography (HPLC) are widely used analytical separation techniques with many applications in chemical, biochemical, and biomedical sciences. Conventional analyte identification in these techniques is based on retention/migration times of standards; requiring a high degree of reproducibility, availability of reliable standards, and absence of coelution. From this, several new information-rich detection methods (also known as hyphenated techniques) are being explored that would be capable of providing unambiguous on-line identification of separating analytes in CE and HPLC. As further discussed, a number of such on-line detection methods have shown considerable success, including Raman, nuclear magnetic resonancemore » (NMR), mass spectrometry (MS), and fluorescence line-narrowing spectroscopy (FLNS). In this thesis, the feasibility and potential of combining the highly sensitive and selective laser-based detection method of FLNS with analytical separation techniques are discussed and presented. A summary of previously demonstrated FLNS detection interfaced with chromatography and electrophoresis is given, and recent results from on-line FLNS detection in CE (CE-FLNS), and the new combination of HPLC-FLNS, are shown.« less

Estimation of the depth resolution of secondary ion mass spectrometry at the interface SiO2/Si

NASA Astrophysics Data System (ADS)

Kocanda, J.; Fesič, V.; Veselý, M.; Breza, J.; Kadlečíková, M.

1995-08-01

Similarities between the processes that occur during sputtering of monocrystalline Si by reactive O2+ primary ions and the interface SiO2/monocrystalline Si by noble gas ions (e.g., by Ar+) have motivated us to utilize the semiempirical model of P. C. Zalm and C. J. Vriezema [Nucl. Instrum. Methods B 67, 495 (1992)], modified later by M. Petravić, B. G. Svensson, and J. S. Williams [Appl. Phys. Lett. 62, 278 (1993)] to calculate the decay length λb, as defined by J. B. Clegg [Surf. Interface Anal. 10, 322 (1987)], at the SiO2/Si interface. The measured and calculated results agree remarkably well. Inconsistency observed to be larger than 100% for glancing incidence angles confirms limitations of this model that were admitted already by its authors.

Deformation of a free interface pierced by a tilted cylinder

NASA Astrophysics Data System (ADS)

Raufaste, C.; Kirstetter, G.; Celestini, F.; Cox, S. J.

2012-07-01

We investigate the interaction between an infinite cylinder and a free fluid-fluid interface governed only by its surface tension. We study the deformation of an initially flat interface when it is deformed by the presence of a cylindrical object, tilted at an arbitrary angle, that the interface “totally wets”. Our simulations predict all significant quantities such as the interface shape, the position of the contact line, and the force exerted by the interface on the cylinder. These results are compared with an experimental study of the penetration of a soap film by a cylindrical liquid jet. This dynamic situation exhibits all the characteristics of a totally wetting interface. We show that whatever the inclination, the force is always perpendicular to the plane of the interface, and its amplitude diverges as the inclination angle increases. Such results should bring new insights in both fluid and solid mechanics, from animal locomotion to surface micro-processing.

Induced Ferromagnetism at BiFeO 3/YBa 2Cu 3O 7 Interfaces

DOE PAGES

Zhu, Jian-Xin; Wen, Xiao-Dong; Haraldsen, J. T.; ...

2014-06-20

We report that transition metal oxides (TMOs) exhibit many emergent phenomena ranging from high-temperature superconductivity and giant magnetoresistance to magnetism and ferroelectricity. In addition, when TMOs are interfaced with each other, new functionalities can arise, which are absent in individual components. Here, we report results from first-principles calculations on the magnetism at the BiFeO 3/YBa 2Cu 3O 7 interfaces. By comparing the total energy for various magnetic spin configurations inside BiFeO 3, we are able to show that a metallic ferromagnetism is induced near the interface. We further develop an interface exchange-coupling model and place the extracted exchange coupling interactionmore » strengths, from the first-principles calculations, into a resultant generic phase diagram. Our conclusion of interfacial ferromagnetism is confirmed by the presence of a hysteresis loop in field-dependent magnetization data. Lastly, the emergence of interfacial ferromagnetism should have implications to electronic and transport properties.« less

Amino acids at water-vapor interfaces: surface activity and orientational ordering.

PubMed

Vöhringer-Martinez, Esteban; Toro-Labbé, Alejandro

2010-10-14

The surface activity and orientational ordering of amino acids at water-vapor interfaces were studied with molecular dynamics simulations in combination with thermodynamic integration and umbrella sampling. Asparagine, representing amino acids with polar side chains, displays no surface activity. Tryptophan, in contrast, with its hydrophobic indole ring as side chain unveils a free energy minimum at the water-vapor interface, which lies 6 kJ/mol under the hydration free energy. To study the orientational ordering of tryptophan along the interface, the order parameter was calculated. At the free energy minimum and at the Gibbs dividing surface, the order parameter reveals a parallel alignment of the indole ring with the water surface exposing the π-system to electrophiles in the hydrophobic phase and indicating polarization dependent spectroscopy. In the vicinity of this position a perpendicular orientation is obtained. The surface excess, calculated from the potential of mean force along the interface, is in excellent agreement with experimental measurements.

Effect of surface charge density on the affinity of oxide nanoparticles for the vapor-water interface.

PubMed

Brown, Matthew A; Duyckaerts, Nicolas; Redondo, Amaia Beloqui; Jordan, Inga; Nolting, Frithjof; Kleibert, Armin; Ammann, Markus; Wörner, Hans Jakob; van Bokhoven, Jeroen A; Abbas, Zareen

2013-04-23

Using in-situ X-ray photoelectron spectroscopy at the vapor-water interface, the affinity of nanometer-sized silica colloids to adsorb at the interface is shown to depend on colloid surface charge density. In aqueous suspensions at pH 10 corrected Debye-Hückel theory for surface complexation calculations predict that smaller silica colloids have increased negative surface charge density that originates from enhanced screening of deprotonated silanol groups (≡Si-O(-)) by counterions in the condensed ion layer. The increased negative surface charge density results in an electrostatic repulsion from the vapor-water interface that is seen to a lesser extent for larger particles that have a reduced charge density in the XPS measurements. We compare the results and interpretation of the in-situ XPS and corrected Debye-Hückel theory for surface complexation calculations with traditional surface tension measurements. Our results show that controlling the surface charge density of colloid particles can regulate their adsorption to the interface between two dielectrics.

Interfacing the Controllogics PLC over Ethernet/IP.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kasemir, K. U.; Dalesio, L. R.

2001-01-01

The Allen-Bradley ControlLogix [1] line of programmable logic controllers (PLCs) offers several interfaces: Ethernet, ControlNet, DeviceNet, RS-232 and others. The ControlLogix Ethernet interface module 1756-ENET uses EtherNet/IP, the ControlNet protocol [2], encapsulated in Ethernet packages, with specific service codes [3]. A driver for the Experimental Physics and Industrial Control System (EPICS) has been developed that utilizes this EtherNet/IP protocol for controllers running the vxWorks RTOS as well as a Win32 and Unix/Linux test program. Features, performance and limitations of this interface are presented.

LUST ON-LINE CALCULATOR INTRODUCTION

EPA Science Inventory

EPA has developed a suite of on-line calculators to assist in performing site assessment and modeling calculations for leaking underground storage tank sites (http://www.epa.gov/athens/onsite). The calculators are divided into four types: parameter estimation, models, scientific...

AXAF user interfaces for heterogeneous analysis environments

NASA Technical Reports Server (NTRS)

Mandel, Eric; Roll, John; Ackerman, Mark S.

1992-01-01

The AXAF Science Center (ASC) will develop software to support all facets of data center activities and user research for the AXAF X-ray Observatory, scheduled for launch in 1999. The goal is to provide astronomers with the ability to utilize heterogeneous data analysis packages, that is, to allow astronomers to pick the best packages for doing their scientific analysis. For example, ASC software will be based on IRAF, but non-IRAF programs will be incorporated into the data system where appropriate. Additionally, it is desired to allow AXAF users to mix ASC software with their own local software. The need to support heterogeneous analysis environments is not special to the AXAF project, and therefore finding mechanisms for coordinating heterogeneous programs is an important problem for astronomical software today. The approach to solving this problem has been to develop two interfaces that allow the scientific user to run heterogeneous programs together. The first is an IRAF-compatible parameter interface that provides non-IRAF programs with IRAF's parameter handling capabilities. Included in the interface is an application programming interface to manipulate parameters from within programs, and also a set of host programs to manipulate parameters at the command line or from within scripts. The parameter interface has been implemented to support parameter storage formats other than IRAF parameter files, allowing one, for example, to access parameters that are stored in data bases. An X Windows graphical user interface called 'agcl' has been developed, layered on top of the IRAF-compatible parameter interface, that provides a standard graphical mechanism for interacting with IRAF and non-IRAF programs. Users can edit parameters and run programs for both non-IRAF programs and IRAF tasks. The agcl interface allows one to communicate with any command line environment in a transparent manner and without any changes to the original environment. For example, the authors routinely layer the GUI on top of IRAF, ksh, SMongo, and IDL. The agcl, based on the facilities of a system called Answer Garden, also has sophisticated support for examining documentation and help files, asking questions of experts, and developing a knowledge base of frequently required information. Thus, the GUI becomes a total environment for running programs, accessing information, examining documents, and finding human assistance. Because the agcl can communicate with any command-line environment, most projects can make use of it easily. New applications are continually being found for these interfaces. It is the authors' intention to evolve the GUI and its underlying parameter interface in response to these needs - from users as well as developers - throughout the astronomy community. This presentation describes the capabilities and technology of the above user interface mechanisms and tools. It also discusses the design philosophies guiding the work, as well as hopes for the future.

Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces

NASA Astrophysics Data System (ADS)

Vázquez, Héctor; Troisi, Alessandro

2013-11-01

We investigate the process of exciton dissociation in ordered and disordered model donor/acceptor systems and describe a method to calculate exciton dissociation rates. We consider a one-dimensional system with Frenkel states in the donor material and states where charge transfer has taken place between donor and acceptor. We introduce a Green's function approach to calculate the generation rates of charge-transfer states. For disorder in the Frenkel states we find a clear exponential dependence of charge dissociation rates with exciton-interface distance, with a distance decay constant β that increases linearly with the amount of disorder. Disorder in the parameters that describe (final) charge-transfer states has little effect on the rates. Exciton dissociation invariably leads to partially separated charges. In all cases final states are “hot” charge-transfer states, with electron and hole located far from the interface.

Interplay between the spin transfer and spin orbit torques on domain walls at the 5d/3d-alloy interfaces

NASA Astrophysics Data System (ADS)

Kalitsov, Alan; Okatov, Sergey; Zarzhitsky, Pavel; Chshiev, Mairbek; Velev, Julian; Butler, William; Mryasov, Oleg

2014-03-01

The manipulations of domain wall (DW) in thin ferromagnetic layers by current and the spin-orbit coupling (SOC) have attracted significant interest. We report two band model calculations of the spin torque (ST) and the spin current (SC) at 5d/3d interfaces with head-to-head, Bloch and Neel DWs. These calculations are based on the non-equilibrium Green Function formalism and the tight binding Hamiltonian including the s-d exchange interactions and the Rashba SOC parameterized on the basis of ab-initio calculations for Fe/W, FeCo/Ta and Co/Pt interfaces. We find that SOC significantly modifies the ST and violates relations between the spin transfer torque and the divergence of the spin current. This work was supported in part by a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

XOP: a multiplatform graphical user interface for synchrotron radiation spectral and optics calculations

NASA Astrophysics Data System (ADS)

Sanchez del Rio, Manuel; Dejus, Roger J.

1997-11-01

XOP (X-ray OPtics utilities) is a graphical user interface (GUI) created to execute several computer programs that calculate the basic information needed by a synchrotron beamline scientist (designer or experimentalist). Typical examples of such calculations are: insertion device (undulator or wiggler) spectral and angular distributions, mirror and multilayer reflectivities, and crystal diffraction profiles. All programs are provided to the user under a unified GUI, which greatly simplifies their execution. The XOP optics applications (especially mirror calculations) take their basic input (optical constants, compound and mixture tables) from a flexible file-oriented database, which allows the user to select data from a large number of choices and also to customize their own data sets. XOP includes many mathematical and visualization capabilities. It also permits the combination of reflectivities from several mirrors and filters, and their effect, onto a source spectrum. This feature is very useful when calculating thermal load on a series of optical elements. The XOP interface is written in the IDL (Interactive Data Language). An embedded version of XOP, which freely runs under most Unix platforms (HP, Sun, Dec, Linux, etc) and under Windows95 and NT, is available upon request.

System Architectural Concepts: Army Battlefield Command and Control Information Utility (CCIU).

DTIC Science & Technology

1982-07-25

produce (device-type), the computers they may interface with (required- host), and the identification number of the devices (device- number). Line- printers ...interface in a network PE ( ZINK Sol. A-5 GLOSSARY Kernel A layer of the PEOS; implements the basic system primitives. LUS Local Name Space Locking A

Structural modifications due to interface chemistry at metal-nitride interfaces

DOE PAGES

Yadav, S. K.; Shao, S.; Wang, J.; ...

2015-11-27

Based on accurate first principles density functional theory (DFT) calculations, an unusual phenomenon of interfacial structural modifications, due to the interface chemistry influence is identified at two metal-nitride interfaces with strong metal-nitrogen affinity, Al/TiN {111} and Al/VN {111} interfaces. It is shown that at such interfaces, a faulted stacking structure is energetically preferred on the Al side of the interface. And both intrinsic and extrinsic stacking fault energies in the vicinity Al layers are negligibly small. However, such phenomenon does not occur in Pt/TiN and Pt/VN interfaces because of the weak Pt-N affinity. As a result, corresponding to structural energiesmore » of metal-nitride interfaces, the linear elasticity analysis predicts characteristics of interfacial misfit dislocations at metal-nitride interfaces.« less

Structural modifications due to interface chemistry at metal-nitride interfaces

PubMed Central

Yadav, S. K.; Shao, S.; Wang, J.; Liu, X.-Y.

2015-01-01

Based on accurate first principles density functional theory (DFT) calculations, an unusual phenomenon of interfacial structural modifications, due to the interface chemistry influence is identified at two metal-nitride interfaces with strong metal-nitrogen affinity, Al/TiN {111} and Al/VN {111} interfaces. It is shown that at such interfaces, a faulted stacking structure is energetically preferred on the Al side of the interface. And both intrinsic and extrinsic stacking fault energies in the vicinity Al layers are negligibly small. However, such phenomenon does not occur in Pt/TiN and Pt/VN interfaces because of the weak Pt-N affinity. Corresponding to structural energies of metal-nitride interfaces, the linear elasticity analysis predicts characteristics of interfacial misfit dislocations at metal-nitride interfaces. PMID:26611639

Stability of Contact Lines in Fluids: 2D Stokes Flow

NASA Astrophysics Data System (ADS)

Guo, Yan; Tice, Ian

2018-02-01

In an effort to study the stability of contact lines in fluids, we consider the dynamics of an incompressible viscous Stokes fluid evolving in a two-dimensional open-top vessel under the influence of gravity. This is a free boundary problem: the interface between the fluid in the vessel and the air above (modeled by a trivial fluid) is free to move and experiences capillary forces. The three-phase interface where the fluid, air, and solid vessel wall meet is known as a contact point, and the angle formed between the free interface and the vessel is called the contact angle. We consider a model of this problem that allows for fully dynamic contact points and angles. We develop a scheme of a priori estimates for the model, which then allow us to show that for initial data sufficiently close to equilibrium, the model admits global solutions that decay to equilibrium exponentially quickly.

Development of wireless, chipless neural stimulator by using one-port surface acoustic wave delay line and diode-capacitor interface

NASA Astrophysics Data System (ADS)

Kim, Jisung; Kim, Saehan; Lee, Keekeun

2017-06-01

For the first time, a wireless and chipless neuron stimulator was developed by utilizing a surface acoustic wave (SAW) delay line, a diode-capacitor interface, a sharp metal tip, and antennas for the stimulation of neurons in the brain. The SAW delay line supersedes presently existing complex wireless transmission systems composed of a few thousands of transistors, enabling the fabrication of wireless and chipless transceiver systems. The diode-capacitor interface was used to convert AC signals to DC signals and induce stimulus pulses at a sharp metal probe. A 400 MHz RF energy was wirelessly radiated from antennas and then stimulation pulses were observed at a sharp gold probe. A ˜5 m reading distance was obtained using a 1 mW power from a network analyzer. The cycles of electromagnetic (EM) radiation from an antenna were controlled by shielding the antenna with an EM absorber. Stimulation pulses with different amplitudes and durations were successfully observed at the probe. The obtained pulses were ˜0.08 mV in amplitude and 3-10 Hz in frequency. Coupling-of-mode (COM) and SPICE modeling simulations were also used to determine the optimal structural parameters for SAW delay line and the values of passive elements. On the basis of the extracted parameters, the entire system was experimentally implemented and characterized.

Derivation of a continuum model and the energy law for moving contact lines with insoluble surfactants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Zhen, E-mail: matzz@nus.edu.sg; Xu, Shixin, E-mail: matxs@nus.edu.sg; Ren, Weiqing, E-mail: matrw@nus.edu.sg

2014-06-15

A continuous model is derived for the dynamics of two immiscible fluids with moving contact lines and insoluble surfactants based on thermodynamic principles. The continuum model consists of the Navier-Stokes equations for the dynamics of the two fluids and a convection-diffusion equation for the evolution of the surfactant on the fluid interface. The interface condition, the boundary condition for the slip velocity, and the condition for the dynamic contact angle are derived from the consideration of energy dissipations. Different types of energy dissipations, including the viscous dissipation, the dissipations on the solid wall and at the contact line, as wellmore » as the dissipation due to the diffusion of surfactant, are identified from the analysis. A finite element method is developed for the continuum model. Numerical experiments are performed to demonstrate the influence of surfactant on the contact line dynamics. The different types of energy dissipations are compared numerically.« less

Non-Maxwellian Analysis of the Transition-region Line Profiles Observed by the Interface Region Imaging Spectrograph

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dudík, Jaroslav; Dzifčáková, Elena; Polito, Vanessa

2017-06-10

We investigate the nature of the spectral line profiles for transition-region (TR) ions observed with the Interface Region Imaging Spectrograph (IRIS) . In this context, we analyzed an active-region observation performed by IRIS in its 1400 Å spectral window. The TR lines are found to exhibit significant wings in their spectral profiles, which can be well fitted with a non-Maxwellian κ distribution. The fit with a κ distribution can perform better than a double-Gaussian fit, especially for the strongest line, Si iv 1402.8 Å. Typical values of κ found are about 2, occurring in a majority of spatial pixels wheremore » the TR lines are symmetric, i.e., the fit can be performed. Furthermore, all five spectral lines studied (from Si iv, O iv, and S iv) appear to have the same full-width at half-maximum irrespective of whether the line is an allowed or an intercombination transition. A similar value of κ is obtained for the electron distribution by the fitting of the line intensities relative to Si iv 1402.8 Å, if photospheric abundances are assumed. The κ distributions, however, do not remove the presence of non-thermal broadening. Instead, they actually increase the non-thermal width. This is because, for κ distributions, TR ions are formed at lower temperatures. The large observed non-thermal width lowers the opacity of the Si iv line sufficiently enough for this line to become optically thin.« less

Surface thermodynamics of planar, cylindrical, and spherical vapour-liquid interfaces of water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lau, Gabriel V.; Müller, Erich A.; Jackson, George

2015-03-21

The test-area (TA) perturbation approach has been gaining popularity as a methodology for the direct computation of the interfacial tension in molecular simulation. Though originally implemented for planar interfaces, the TA approach has also been used to analyze the interfacial properties of curved liquid interfaces. Here, we provide an interpretation of the TA method taking the view that it corresponds to the change in free energy under a transformation of the spatial metric for an affine distortion. By expressing the change in configurational energy of a molecular configuration as a Taylor expansion in the distortion parameter, compact relations are derivedmore » for the interfacial tension and its energetic and entropic components for three different geometries: planar, cylindrical, and spherical fluid interfaces. While the tensions of the planar and cylindrical geometries are characterized by first-order changes in the energy, that of the spherical interface depends on second-order contributions. We show that a greater statistical uncertainty is to be expected when calculating the thermodynamic properties of a spherical interface than for the planar and cylindrical cases, and the evaluation of the separate entropic and energetic contributions poses a greater computational challenge than the tension itself. The methodology is employed to determine the vapour-liquid interfacial tension of TIP4P/2005 water at 293 K by molecular dynamics simulation for planar, cylindrical, and spherical geometries. A weak peak in the curvature dependence of the tension is observed in the case of cylindrical threads of condensed liquid at a radius of about 8 Å, below which the tension is found to decrease again. In the case of spherical drops, a marked decrease in the tension from the planar limit is found for radii below ∼ 15 Å; there is no indication of a maximum in the tension with increasing curvature. The vapour-liquid interfacial tension tends towards the planar limit for large system sizes for both the cylindrical and spherical cases. Estimates of the entropic and energetic contributions are also evaluated for the planar and cylindrical geometries and their magnitudes are in line with the expectations of our simple analysis.« less

Interfacial waves generated by electrowetting-driven contact line motion

NASA Astrophysics Data System (ADS)

Ha, Jonghyun; Park, Jaebum; Kim, Yunhee; Shin, Bongsu; Bae, Jungmok; Kim, Ho-Young

2016-10-01

The contact angle of a liquid-fluid interface can be effectively modulated by the electrowetting-on-dielectric (EWOD) technology. Rapid movement of the contact line can be achieved by swift changes of voltage at the electrodes, which can give rise to interfacial waves under the strong influence of surface tension. Here we experimentally demonstrate EWOD-driven interfacial waves of overlapping liquids and compare their wavelength and decay length with the theoretical results obtained by a perturbation analysis. Our theory also allows us to predict the temporal evolution of the interfacial profiles in either rectangular or cylindrical containers, as driven by slipping contact lines. This work builds a theoretical framework to understand and predict the dynamics of capillary waves of a liquid-liquid interface driven by EWOD, which has practical implications on optofluidic devices used to guide light.

The GPRIME approach to finite element modeling

NASA Technical Reports Server (NTRS)

Wallace, D. R.; Mckee, J. H.; Hurwitz, M. M.

1983-01-01

GPRIME, an interactive modeling system, runs on the CDC 6000 computers and the DEC VAX 11/780 minicomputer. This system includes three components: (1) GPRIME, a user friendly geometric language and a processor to translate that language into geometric entities, (2) GGEN, an interactive data generator for 2-D models; and (3) SOLIDGEN, a 3-D solid modeling program. Each component has a computer user interface of an extensive command set. All of these programs make use of a comprehensive B-spline mathematics subroutine library, which can be used for a wide variety of interpolation problems and other geometric calculations. Many other user aids, such as automatic saving of the geometric and finite element data bases and hidden line removal, are available. This interactive finite element modeling capability can produce a complete finite element model, producing an output file of grid and element data.

In situ X-ray probing reveals fingerprints of surface platinum oxide.

PubMed

Friebel, Daniel; Miller, Daniel J; O'Grady, Christopher P; Anniyev, Toyli; Bargar, John; Bergmann, Uwe; Ogasawara, Hirohito; Wikfeldt, Kjartan Thor; Pettersson, Lars G M; Nilsson, Anders

2011-01-07

In situ X-ray absorption spectroscopy (XAS) at the Pt L(3) edge is a useful probe for Pt-O interactions at polymer electrolyte membrane fuel cell (PEMFC) cathodes. We show that XAS using the high energy resolution fluorescence detection (HERFD) mode, applied to a well-defined monolayer Pt/Rh(111) sample where the bulk penetrating hard X-rays probe only surface Pt atoms, provides a unique sensitivity to structure and chemical bonding at the Pt-electrolyte interface. Ab initio multiple-scattering calculations using the FEFF code and complementary extended X-ray absorption fine structure (EXAFS) results indicate that the commonly observed large increase of the white-line at high electrochemical potentials on PEMFC cathodes originates from platinum oxide formation, whereas previously proposed chemisorbed oxygen-containing species merely give rise to subtle spectral changes.

Development of an Automatic Dispensing System for Traditional Chinese Herbs.

PubMed

Lin, Chi-Ying; Hsieh, Ping-Jung

2017-01-01

The gathering of ingredients for decoctions of traditional Chinese herbs still relies on manual dispensation, due to the irregular shape of many items and inconsistencies in weights. In this study, we developed an automatic dispensing system for Chinese herbal decoctions with the aim of reducing manpower costs and the risk of mistakes. We employed machine vision in conjunction with a robot manipulator to facilitate the grasping of ingredients. The name and formulation of the decoction are input via a human-computer interface, and the dispensing of multiple medicine packets is performed automatically. An off-line least-squared curve fitting method was used to calculate the amount of material grasped by the claws and thereby improve system efficiency as well as the accuracy of individual dosages. Experiments on the dispensing of actual ingredients demonstrate the feasibility of the proposed system.

siMacro: A Fast and Easy Data Processing Tool for Cell-Based Genomewide siRNA Screens.

PubMed

Singh, Nitin Kumar; Seo, Bo Yeun; Vidyasagar, Mathukumalli; White, Michael A; Kim, Hyun Seok

2013-03-01

Growing numbers of studies employ cell line-based systematic short interfering RNA (siRNA) screens to study gene functions and to identify drug targets. As multiple sources of variations that are unique to siRNA screens exist, there is a growing demand for a computational tool that generates normalized values and standardized scores. However, only a few tools have been available so far with limited usability. Here, we present siMacro, a fast and easy-to-use Microsoft Office Excel-based tool with a graphic user interface, designed to process single-condition or two-condition synthetic screen datasets. siMacro normalizes position and batch effects, censors outlier samples, and calculates Z-scores and robust Z-scores, with a spreadsheet output of >120,000 samples in under 1 minute.

siMacro: A Fast and Easy Data Processing Tool for Cell-Based Genomewide siRNA Screens

PubMed Central

Singh, Nitin Kumar; Seo, Bo Yeun; Vidyasagar, Mathukumalli; White, Michael A.

2013-01-01

Growing numbers of studies employ cell line-based systematic short interfering RNA (siRNA) screens to study gene functions and to identify drug targets. As multiple sources of variations that are unique to siRNA screens exist, there is a growing demand for a computational tool that generates normalized values and standardized scores. However, only a few tools have been available so far with limited usability. Here, we present siMacro, a fast and easy-to-use Microsoft Office Excel-based tool with a graphic user interface, designed to process single-condition or two-condition synthetic screen datasets. siMacro normalizes position and batch effects, censors outlier samples, and calculates Z-scores and robust Z-scores, with a spreadsheet output of >120,000 samples in under 1 minute. PMID:23613684

Regulation of the Deposition Morphology of Inkjet-Printed Crystalline Materials via Polydopamine Functional Coatings for Highly Uniform and Electrically Conductive Patterns.

PubMed

Liu, Liang; Ma, Siyuan; Pei, Yunheng; Xiong, Xiao; Sivakumar, Preeth; Singler, Timothy J

2016-08-24

We report a method to achieve highly uniform inkjet-printed silver nitrate (AgNO3) and a reactive silver precursor patterns on rigid and flexible substrates functionalized with polydopamine (PDA) coatings. The printed AgNO3 patterns on PDA-coated substrates (glass and polyethylene terephthalate (PET)) exhibit a narrow thickness distribution ranging between 0.9 and 1 μm in the line transverse direction and uniform deposition profiles in the line axial direction. The deposited reactive silver precursor patterns on PDA-functionalized substrates also show "dome-shaped" morphology without "edge-thickened" structure due to "coffee-stain" effect. We posit that the highly uniform functional ink deposits formed on PDA-coated substrates are attributable to the strong binding interaction between the abundant catecholamine moieties at the PDA surface and the metallic silver cations (Ag(+) or Ag(NH3)(2+)) in the solutal inks. During printing of the ink rivulet and solvent evaporation, the substrate-liquid ink (S-L) interface is enriched with the silver-based cations and a solidification at the S/L interface is induced. The preferential solidification initiated at the S-L interface is further verified by the in situ visualization of the dynamic solidification process during solvent evaporation, and results suggest an enhanced crystal nucleation and growth localized at the S-L interface on PDA functionalized substrates. This interfacial interaction mediates solute transport in the liquid phase, resulting in the controlled enrichment of solute at the S-L interface and mitigated solute precipitation in both the contact line region and the liquid ink-vapor (L-V) interface due to evaporation. This mediated transport contributes to the final uniform solid deposition for both types of ink systems. This technique provides a complementary strategy for achieving highly uniform inkjet-printed crystalline structures, and can serve as an innovative foundation for high-precision additive delivery of functional materials.

Interfacial phonon scattering and transmission loss in >1 μm thick silicon-on-insulator thin films

NASA Astrophysics Data System (ADS)

Jiang, Puqing; Lindsay, Lucas; Huang, Xi; Koh, Yee Kan

2018-05-01

Scattering of phonons at boundaries of a crystal (grains, surfaces, or solid/solid interfaces) is characterized by the phonon wavelength, the angle of incidence, and the interface roughness, as historically evaluated using a specularity parameter p formulated by Ziman [Electrons and Phonons (Clarendon Press, Oxford, 1960)]. This parameter was initially defined to determine the probability of a phonon specularly reflecting or diffusely scattering from the rough surface of a material. The validity of Ziman's theory as extended to solid/solid interfaces has not been previously validated. To better understand the interfacial scattering of phonons and to test the validity of Ziman's theory, we precisely measured the in-plane thermal conductivity of a series of Si films in silicon-on-insulator (SOI) wafers by time-domain thermoreflectance (TDTR) for a Si film thickness range of 1-10 μm and a temperature range of 100-300 K. The Si /SiO2 interface roughness was determined to be 0.11 ±0.04 nm using transmission electron microscopy (TEM). Furthermore, we compared our in-plane thermal conductivity measurements to theoretical calculations that combine first-principles phonon transport with Ziman's theory. Calculations using Ziman's specularity parameter significantly overestimate values from the TDTR measurements. We attribute this discrepancy to phonon transmission through the solid/solid interface into the substrate, which is not accounted for by Ziman's theory for surfaces. The phonons that are specularly transmitted into an amorphous layer will be sufficiently randomized by the time they come back to the crystalline Si layer, the effect of which is practically equivalent to a diffuse reflection at the interface. We derive a simple expression for the specularity parameter at solid/amorphous interfaces and achieve good agreement between calculations and measurement values.

First-Principles Approach to Energy Level Alignment at Aqueous Semiconductor Interfaces

NASA Astrophysics Data System (ADS)

Hybertsen, Mark

2015-03-01

We have developed a first principles method to calculate the energy level alignment between semiconductor band edges and reference energy levels at aqueous interfaces. This alignment is fundamental to understand the electrochemical characteristics of any semiconductor electrode in general and the potential for photocatalytic activity in particular. For example, in the search for new photo-catalytic materials, viable candidates must demonstrate both efficient absorption of the solar spectrum and an appropriate alignment of the band edge levels in the semiconductor to the redox levels for the target reactions. In our approach, the interface-specific contribution to the electrostatic step across the interface is evaluated using density functional theory (DFT) based molecular dynamics to sample the physical interface structure and the corresponding change in the electrostatic potential at the interface. The reference electronic levels in the semiconductor and in the water are calculated using the GW approach, which naturally corrects for errors inherent in the use of Kohn-Sham energy eigenvalues to approximate the electronic excitation energies in each material. Taken together, our calculations provide the alignment of the semiconductor valence band edge to the centroid of the highest occupied 1b1 level in water. The known relationship of the 1b1 level to the normal hydrogen electrode completes the connection to electrochemical levels. We discuss specific results for GaN, ZnO, and TiO2. The effect of interface structural motifs, such as different degrees of water dissociation, and of dynamical characteristics, will be presented together with available experimental data. Work supported by the US Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-98CH10886.

Periodic density functional theory calculations of bulk and the (010) surface of goethite

PubMed Central

Kubicki, James D; Paul, Kristian W; Sparks, Donald L

2008-01-01

Background Goethite is a common and reactive mineral in the environment. The transport of contaminants and anaerobic respiration of microbes are significantly affected by adsorption and reduction reactions involving goethite. An understanding of the mineral-water interface of goethite is critical for determining the molecular-scale mechanisms of adsorption and reduction reactions. In this study, periodic density functional theory (DFT) calculations were performed on the mineral goethite and its (010) surface, using the Vienna Ab Initio Simulation Package (VASP). Results Calculations of the bulk mineral structure accurately reproduced the observed crystal structure and vibrational frequencies, suggesting that this computational methodology was suitable for modeling the goethite-water interface. Energy-minimized structures of bare, hydrated (one H2O layer) and solvated (three H2O layers) (010) surfaces were calculated for 1 × 1 and 3 × 3 unit cell slabs. A good correlation between the calculated and observed vibrational frequencies was found for the 1 × 1 solvated surface. However, differences between the 1 × 1 and 3 × 3 slab calculations indicated that larger models may be necessary to simulate the relaxation of water at the interface. Comparison of two hydrated surfaces with molecularly and dissociatively adsorbed H2O showed a significantly lower potential energy for the former. Conclusion Surface Fe-O and (Fe)O-H bond lengths are reported that may be useful in surface complexation models (SCM) of the goethite (010) surface. These bond lengths were found to change significantly as a function of solvation (i.e., addition of two extra H2O layers above the surface), indicating that this parameter should be carefully considered in future SCM studies of metal oxide-water interfaces. PMID:18477389

New Approaches for Direct Current (DC) Balanced SpaceWire

NASA Technical Reports Server (NTRS)

Kisin, Alex; Rakow, Glenn

2016-01-01

Direct Current (DC) line balanced SpaceWire is attractive for a number of reasons. Firstly, a DC line balanced interface provides the ability to isolate the physical layer with either a transformer or capacitor to achieve higher common mode voltage rejection and or the complete galvanic isolation in the case of a transformer. And secondly, it provides the possibility to reduce the number of conductors and transceivers in the classical SpaceWire interface by half by eliminating the Strobe line. Depending on the modulator scheme the clock data recovery frequency requirements may be only twice that of the transmit clock, or even match the transmit clock: depending on the Field Programmable Gate Array (FPGA) decoder design. In this paper, several different implementation scenarios will be discussed. Two of these scenarios are backward compatible with the existing SpaceWire hardware standards except for changes at the character level. Three other scenarios, while decreasing by half the standard SpaceWire hardware components, will require changes at both the character and signal levels and work with fixed rates. Other scenarios with variable data rates will require an additional SpaceWire interface handshake initialization sequence.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Renhui; Sun, Yuanyuan; Song, Kai

Recent experimental studies have shown that the vibrational dynamics of free OH groups at the water-air interface is significantly different from that in bulk water. In this work, by performing molecular dynamics simulations and mixed quantum/classical calculations, we investigate different vibrational energy transfer pathways of free OH groups at the water-air interface. The calculated intramolecular vibrational energy transfer rate constant and the free OH bond reorientation time scale agree well with the experiment. It is also found that, due to the small intermolecular vibrational couplings, the intermolecular vibrational energy transfer pathway that is very important in bulk water plays amore » much less significant role in the vibrational energy relaxation of the free OH groups at the water-air interface.« less

METALLIC AND CERAMIC MATERIALS RESEARCH Task Order 0003: Metallic Materials, Processing and Performance Development for Air Force Applications

DTIC Science & Technology

2015-10-01

journal articles and papers, and is referenced in the text. 15. SUBJECT TERMS high entropy alloys, titanium, inertia welding 16. SECURITY...Backscatter electron image and (b) inverse pole figure map of the IFW region showing transition from a flat (right) to wavy (left) weld interface...appearance. The weld interface is outlined by a white line in figure (b). The LSHR alloy is below the IFW interface and it is darker than the Mar-M247

Thermal residual stresses in silicon-carbide/titanium (0/90) laminate

NASA Technical Reports Server (NTRS)

Bigelow, C. A.

1992-01-01

The current work formulated a micromechanical analysis of a cross-ply laminate and calculated the thermal residual stress in a very thick (0/90)(sub 2n) silicon-carbide/titanium laminate. Results were also shown for a unidirectional laminate of the same material. Discrete fiber-matrix models assuming a rectangular array of fibers with a fiber volume fraction of 32.5 percent and a three-dimensional, finite-element analysis were used. Significant differences in the trends and magnitudes for the fiber, matrix, and interface stresses were calculated for unidirectional and (0/90) models. Larger hoop stresses calculated for the (0/90) model indicate that it may be more susceptible to radial cracking when subjected to mechanical loading than the unidirectional model. The axial stresses in the matrix were calculated to be slightly larger for the (0/90) model. The compressive axial stresses in the fiber were significantly larger in the (0/90) model. The presence of the cross-ply in the (0/90) model reduced the constraint on the fiber, producing radial interface stresses that were less compressive, which could lead to earlier failure of the fiber-matrix interface.

Petabyte Class Storage at Jefferson Lab (CEBAF)

NASA Technical Reports Server (NTRS)

Chambers, Rita; Davis, Mark

1996-01-01

By 1997, the Thomas Jefferson National Accelerator Facility will collect over one Terabyte of raw information per day of Accelerator operation from three concurrently operating Experimental Halls. When post-processing is included, roughly 250 TB of raw and formatted experimental data will be generated each year. By the year 2000, a total of one Petabyte will be stored on-line. Critical to the experimental program at Jefferson Lab (JLab) is the networking and computational capability to collect, store, retrieve, and reconstruct data on this scale. The design criteria include support of a raw data stream of 10-12 MB/second from Experimental Hall B, which will operate the CEBAF (Continuous Electron Beam Accelerator Facility) Large Acceptance Spectrometer (CLAS). Keeping up with this data stream implies design strategies that provide storage guarantees during accelerator operation, minimize the number of times data is buffered allow seamless access to specific data sets for the researcher, synchronize data retrievals with the scheduling of postprocessing calculations on the data reconstruction CPU farms, as well as support the site capability to perform data reconstruction and reduction at the same overall rate at which new data is being collected. The current implementation employs state-of-the-art StorageTek Redwood tape drives and robotics library integrated with the Open Storage Manager (OSM) Hierarchical Storage Management software (Computer Associates, International), the use of Fibre Channel RAID disks dual-ported between Sun Microsystems SMP servers, and a network-based interface to a 10,000 SPECint92 data processing CPU farm. Issues of efficiency, scalability, and manageability will become critical to meet the year 2000 requirements for a Petabyte of near-line storage interfaced to over 30,000 SPECint92 of data processing power.

Influence of finish line on the marginal seal of nanohybrid composite crowns after periodontal scaling: a microleakage study.

PubMed

Angerame, D; De Biasi, M; Del Lupo, V; Bevilacqua, L; Zarone, F; Sorrentino, R

2015-10-01

The aim of the present microleakage study was to assess the sealing ability of nanohybrid composite crowns with different finish lines exposed to simulated mechanical periodontal treatment (SMPT). After sample size calculation (α=0.05; β=0.20; δ=1.0; σ=0.8), sixty extracted mandibular molars were divided into four groups (N.=15): G1, 90° shoulder; G2, beveled 90° shoulder; G3, 90° shoulder and SMPT; G4, beveled 90° shoulder and SMPT. Tooth preparations were carried out by means of diamond burs and Arkansas stones. The buildup of crowns was performed with a nanohybrid composite on master casts obtained after polyether impressions and crowns were cemented with self-adhesive cement. Groups G3 and G4 were subjected to the equivalent of five years of semestral mechanical periodontal scaling with Gracey curettes (2-mm long strokes, 5 N). Samples were immersed into a methylene blue supersaturated solution for 10 minutes. Microleakage was measured by stereomicroscopic observation of multiple sections of the samples and leakage data underwent statistical analysis with non-parametric tests. Marginal microleakage was 1.53±1.27% and 17.60±12.72% of the length of the adhesive interface in G1 and G2, respectively. SMPT reduced dye penetration (P<0.001) with G3 not leaking at all and G4 leaking along the 5.58±1.84% of the adhesive interface. The bevel preparation significantly worsened the marginal seal both in control and treated crowns (P<0.001). Microleakage of nanohybrid composite crowns increased by adding a bevel to a 90° shoulder preparation and diminished after SMPT.

Influence of bone density on the cement fixation of femoral hip resurfacing components.

PubMed

Bitsch, Rudi G; Jäger, Sebastian; Lürssen, Marcus; Loidolt, Travis; Schmalzried, Thomas P; Clarius, Michael

2010-08-01

In clinical outcome studies, small component sizes, female gender, femoral shape, focal bone defects, bad bone quality, and biomechanics have been associated with failures of resurfacing arthroplasties. We used a well-established experimental setup and human bone specimens to analyze the effects of bone density on cement fixation of femoral hip resurfacing components. Thirty-one fresh frozen femora were prepared for resurfacing using the original instruments. ASR resurfacing prostheses were implanted after dual-energy X-ray densitometer scans. Real-time measurements of pressure and temperature during implantation, analyses of cement penetration, and measurements of micro motions under torque application were performed. The associations of bone density and measurement data were examined calculating regression lines and multiple correlation coefficients; acceptability was tested with ANOVA. We found significant relations between bone density and micro motion, cement penetration, cement mantle thickness, cement pressure, and interface temperature. Mean bone density of the femora was 0.82 +/- 0.13 g/cm(2), t-score was -0.7 +/- 1.0, and mean micro motion between bone and femoral resurfacing component was 17.5 +/- 9.1 microm/Nm. The regression line between bone density and micro motion was equal to -56.7 x bone density + 63.8, R = 0.815 (p < 0.001). Bone density scans are most helpful for patient selection in hip resurfacing, and a better bone quality leads to higher initial component stability. A sophisticated cementing technique is recommended to avoid vigorous impaction and incomplete seating, since increasing bone density also results in higher cement pressures, lower cement penetration, lower interface temperatures, and thicker cement mantles. Copyright 2010 Orthopaedic Research Society. Published by Wiley Periodicals, Inc.

Microbial colonization at the implant-abutment interface and its possible influence on periimplantitis: A systematic review and meta-analysis.

PubMed

Tallarico, Marco; Canullo, Luigi; Caneva, Martina; Özcan, Mutlu

2017-07-01

The aim of this systematic review and meta-analysis was to evaluate the microbial colonization at the implant-abutment interfaces (IAI) on bone-level implants and to identify possible association with peri-implant conditions. The focus question aimed to answer whether two-piece osseointegrated implants, in function for at least 1 year, in human, relate to higher bacterial count and the onset of periimplantitis, compared to healthy peri-implant conditions. Search strategy encompassed the on-line (MedLine, Google scholar, Cochrane library) literature from 1990 up to March 2015 published in English using combinations of MeSH (Medical Subject Headings) and search terms. Quality assessment of selected full-text articles was performed according to the ARRIVE and CONSORT statement guidelines. For data analysis, the total bacterial count of Porphyromonas gingivalis, Tannerella forsythia, Treponema denticola, Prevotella intermedia, and Fusobacterium nucleatum was calculated and compared to IAI with or without peri-implant pathology. A total of 14 articles, reporting data from 1126 implants, fulfilled the inclusion criteria and subjected to quality assessment. The selected studies revealed contamination of the IAI, in patients who received two-piece implant systems. Meta-analysis indicated significant difference in total bacterial count between implants affected by periimplantitis versus healthy peri-implant tissues (0.387±0.055; 95% CI 0.279-0.496). Less bacterial counts were identified in the healthy IAI for all the investigated gram-negative bacteria except for T. forsythia. Significantly higher bacterial counts were found for periodontal pathogenic bacteria within the IAI of implants in patients with periimplantitis compared to those implants surrounded by healthy peri-implant tissues. Copyright © 2017 Japan Prosthodontic Society. Published by Elsevier Ltd. All rights reserved.

Method for determining optimal supercell representation of interfaces

NASA Astrophysics Data System (ADS)

Stradi, Daniele; Jelver, Line; Smidstrup, Søren; Stokbro, Kurt

2017-05-01

The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of the corresponding matched interface. We apply this method to explore two relevant classes of interfaces for which accurate structural measurements of the interface are available: (i) the interface between pentacene crystals and the (1 1 1) surface of gold, and (ii) the interface between the semiconductor indium-arsenide and aluminum. For both systems, we demonstrate that the presented method predicts interface geometries in good agreement with those measured experimentally, which present nontrivial matching characteristics and would be difficult to guess without relying on automated structure-searching methods.

BioFET-SIM web interface: implementation and two applications.

PubMed

Hediger, Martin R; Jensen, Jan H; De Vico, Luca

2012-01-01

We present a web interface which allows us to conveniently set up calculations based on the BioFET-SIM model. With the interface, the signal of a BioFET sensor can be calculated depending on its parameters, as well as the signal dependence on pH. As an illustration, two case studies are presented. In the first case, a generic peptide with opposite charges on both ends is inverted in orientation on a semiconducting nanowire surface leading to a corresponding change in sign of the computed sensitivity of the device. In the second case, the binding of an antibody/antigen complex on the nanowire surface is studied in terms of orientation and analyte/nanowire surface distance. We demonstrate how the BioFET-SIM web interface can aid in the understanding of experimental data and postulate alternative ways of antibody/antigen orientation on the nanowire surface.

Investigation on the Interface Morphologies of Explosive Welding of Inconel 625 to Steel A516 Plates

NASA Astrophysics Data System (ADS)

Mousavi, S. A. A. Akbari; Zareie, H. R.

2011-01-01

The purpose of this study is to produce composite plates by explosive cladding process. This is a process in which the controlled energy of explosives is used to create a metallic bond between two similar or dissimilar materials. The welding conditions were tailored through parallel geometry route with different operational parameters. In this investigation, a two-pronged study was adopted to establish the conditions required for producing successful solid state welding: (a) Analytical calculations to determine the weldability domain or welding window; (b) Metallurgical investigations of explosive welding experiments carried out under different explosive ratios to produce both wavy and straight interfaces. The analytical calculations confirm the experimental results. Optical microscopy studies show that a transition from a smooth to wavy interface occurs with an increase in explosive ratio. SEM studies show that the interface was outlined by characteristic sharp transition between two materials.

Use of geophysical methods to characterize groundwater in karstic rocks near Puerto Morelos, Yucatan Peninsula, Mexico

NASA Astrophysics Data System (ADS)

cerda Garcia, C. G.; Carpenter, P. J.; Leal-Bautista, R. M.

2017-12-01

Geophysical surveys were used to determine the depth of the freshwater/saltwater interface and groundwater preferential flow pathways along the Ruta de los Cenotes, near Puerto Morelos (northeast part of the Yucatán peninsula). The Yucatán Peninsula is a limestone platform that allows quick recharge of the aquifer, the main supply of water for this region. The water in the aquifer is divided into freshwater and saltwater zones. A Schlumberger resistivity sounding along the road near one cenote suggests the water table is 5 meters deep and the freshwater/saltwater interface is 38 meters deep. A time-domain electromagnetic (TEM) sounding suggests the freshwater/saltwater interface is 45 meters deep. The depth of the interface determines the volume of fresh water available. Preferential flow pathways in the vadose and saturated zones are karst conduits where groundwater percolates downward in the vadose zone. These were identified using resistivity profiling and spontaneous self-potential (SP) geophysical methods. Interpretation of SP profile Line SP1, located 3 m south of the cenote, suggests two fractures, which appear to extend south as far as SP profile Line SP2, 15 m south of the cenote; both lines are parallel to each other. SP anomalies suggest water flow along these fractures. The use of noninvasive geophysical methods, specifically SP, resistivity and TEM are useful for exploring the karst system in the Yucatán peninsula.

pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)-Water Interface.

PubMed

Ambrosio, Francesco; Wiktor, Julia; Pasquarello, Alfredo

2018-03-28

We present a theoretical formulation for studying the pH-dependent interfacial coverage of semiconductor-water interfaces through ab initio electronic structure calculations, molecular dynamics simulations, and the thermodynamic integration method. This general methodology allows one to calculate the acidity of the individual adsorption sites on the surface and consequently the pH at the point of zero charge, pH PZC , and the preferential adsorption mode of water molecules, either molecular or dissociative, at the semiconductor-water interface. The proposed method is applied to study the BiVO 4 (010)-water interface, yields a pH PZC in excellent agreement with the experimental characterization. Furthermore, from the calculated p K a values of the individual adsorption sites, we construct an ab initio concentration diagram of all adsorbed species at the interface as a function of the pH of the aqueous solution. The diagram clearly illustrates the pH-dependent coverage of the surface and indicates that protons are found to be significantly adsorbed (∼1% of available sites) only in highly acidic conditions. The surface is found to be mostly covered by molecularly adsorbed water molecules in a wide interval of pH values ranging from 2 to 8. Hydroxyl ions are identified as the dominant adsorbed species at pH larger than 8.2.

Direct Visualization of Catalytically Active Sites at the FeO–Pt(111) Interface

DOE PAGES

Kudernatsch, Wilhelmine; Peng, Guowen; Zeuthen, Helene; ...

2015-05-31

Within the area of surface science, one of the “holy grails” is to directly visualize a chemical reaction at the atomic scale. Whereas this goal has been reached by high-resolution scanning tunneling microscopy (STM) in a number of cases for reactions occurring at flat surfaces, such a direct view is often inhibited for reaction occurring at steps and interfaces. Here we have studied the CO oxidation reaction at the interface between ultrathin FeO islands and a Pt(111) support by in situ STM and density functional theory (DFT) calculations. Time-lapsed STM imaging on this inverse model catalyst in O 2 andmore » CO environments revealed catalytic activity occurring at the FeO–Pt(111) interface and directly showed that the Fe-edges host the catalytically most active sites for the CO oxidation reaction. This is an important result since previous evidence for the catalytic activity of the FeO–Pt(111) interface is essentially based on averaging techniques in conjunction with DFT calculations. As a result, the presented STM results are in accord with DFT+U calculations, in which we compare possible CO oxidation pathways on oxidized Fe-edges and O-edges. We found that the CO oxidation reaction is more favorable on the oxidized Fe-edges, both thermodynamically and kinetically.« less

The Atmospheric Response to High Nonthermal Electron Beam Fluxes in Solar Flares. I. Modeling the Brightest NUV Footpoints in the X1 Solar Flare of 2014 March 29

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kowalski, Adam F.; Allred, Joel C.; Daw, Adrian

2017-02-10

The 2014 March 29 X1 solar flare (SOL20140329T17:48) produced bright continuum emission in the far- and near-ultraviolet (NUV) and highly asymmetric chromospheric emission lines, providing long-sought constraints on the heating mechanisms of the lower atmosphere in solar flares. We analyze the continuum and emission line data from the Interface Region Imaging Spectrograph (IRIS) of the brightest flaring magnetic footpoints in this flare. We compare the NUV spectra of the brightest pixels to new radiative-hydrodynamic predictions calculated with the RADYN code using constraints on a nonthermal electron beam inferred from the collisional thick-target modeling of hard X-ray data from Reuven Ramatymore » High Energy Solar Spectroscopic Imager . We show that the atmospheric response to a high beam flux density satisfactorily achieves the observed continuum brightness in the NUV. The NUV continuum emission in this flare is consistent with hydrogen (Balmer) recombination radiation that originates from low optical depth in a dense chromospheric condensation and from the stationary beam-heated layers just below the condensation. A model producing two flaring regions (a condensation and stationary layers) in the lower atmosphere is also consistent with the asymmetric Fe ii chromospheric emission line profiles observed in the impulsive phase.« less

The Atmospheric Response to High Nonthermal Electron Beam Fluxes in Solar Flares. I. Modeling the Brightest NUV Footpoints in the X1 Solar Flare of 2014 March 29

NASA Technical Reports Server (NTRS)

Kowalski, Adam F.; Allred, Joel C.; Daw, Adrian N.; Cauzzi, Gianna; Carlsson, Mats

2017-01-01

The 2014 March 29 X1 solar flare (SOL20140329T17:48) produced bright continuum emission in the far- and near-ultraviolet (NUV) and highly asymmetric chromospheric emission lines, providing long-sought constraints on the heating mechanisms of the lower atmosphere in solar flares. We analyze the continuum and emission line data from the Interface Region Imaging Spectrograph (IRIS) of the brightest flaring magnetic footpoints in this flare. We compare the NUV spectra of the brightest pixels to new radiative-hydrodynamic predictions calculated with the RADYN code using constraints on a nonthermal electron beam inferred from the collisional thick-target modeling of hard X-ray data from Reuven Ramaty High Energy Solar Spectroscopic Imager. We show that the atmospheric response to a high beam flux density satisfactorily achieves the observed continuum brightness in the NUV. The NUV continuum emission in this flare is consistent with hydrogen (Balmer) recombination radiation that originates from low optical depth in a dense chromospheric condensation and from the stationary beam-heated layers just below the condensation. A model producing two flaring regions (a condensation and stationary layers) in the lower atmosphere is also consistent with the asymmetric Fe II chromospheric emission line profiles observed in the impulsive phase.

Segregated Schools in Segregated Societies: Issues of Safety and Risk

ERIC Educational Resources Information Center

Leonard, Madeleine

2006-01-01

In segregated societies such as Northern Ireland, schools may become sites of risk rather than sites of learning. This is particularly likely to be the case in interface areas, which are demarcated by peace-lines and other symbolic boundaries. Drawing on maps and focus group discussions with teenagers from interface areas in North Belfast, the…

FASTQ quality control dashboard

DOE Office of Scientific and Technical Information (OSTI.GOV)

2016-07-25

FQCDB builds up existing open source software, FastQC, implementing a modern web interface for across parsed output of FastQC. In addition, FQCDB is extensible as a web service to include additional plots of type line, boxplot, or heatmap, across data formatted according to guidelines. The interface is also configurable via more readable JSON format, enabling customization by non-web programmers.

Cladding of Mg alloy with Zr based BMG Alloy

NASA Astrophysics Data System (ADS)

Prasada Rao, A. K.; Oh, Y. S.; Faisal, M. K.; Kim, N. J.

2016-02-01

In the present work, an attempt has been made to clad AZ31 magnesium alloy with Zr-based bulk metallic glassy alloy (Vit-1), by casting method. The interface studies conducted using SEM-EDS line scan indicate that a good bond is formed at the clad interface of Zr and Mg. And the mechanism involved is discussed herein.

Finite element analysis of the effect of a non-planar solid-liquid interface on the lateral solute segregation during unidirectional solidification

NASA Technical Reports Server (NTRS)

Carlson, F. M.; Chin, L.-Y.; Fripp, A. L.; Crouch, R. K.

1982-01-01

The effect of solid-liquid interface shape on lateral solute segregation during steady-state unidirectional solidification of a binary mixture is calculated under the assumption of no convection in the liquid. A finite element technique is employed to compute the concentration field in the liquid and the lateral segregation in the solid with a curved boundary between the liquid and solid phases. The computational model is constructed assuming knowledge of the solid-liquid interface shape; no attempt is made to relate this shape to the thermal field. The influence of interface curvature on the lateral compositional variation is investigated over a range of system parameters including diffusivity, growth speed, distribution coefficient, and geometric factors of the system. In the limiting case of a slightly nonplanar interface, numerical results from the finite element technique are in good agreement with the analytical solutions of Coriell and Sekerka obtained by using linear theory. For the general case of highly non-planar interface shapes, the linear theory fails and the concentration field in the liquid as well as the lateral solute segregation in the solid can be calculated by using the finite element method.

Simultaneous measurement of the dynamic emissivity and the radiance of the shocked Al/LiF interface in the near-infrared wavelength

NASA Astrophysics Data System (ADS)

Liu, Shenggang; Li, Jiabo; Li, Jun; Xue, Tao; Tao, Tianjiong; Ma, Heli; Wang, Xiang; Weng, Jidong; Li, Zeren

2018-04-01

A novel method based on signal superimposing has been presented to simultaneously measure the dynamic emissivity and the radiance of a shocked sample/window interface in the near-infrared wavelength. In this method, we have used three rectangle laser pulses to illuminate the sample/window interface via an integrating sphere and expect that the reflected laser pulses from the sample/window interface can be superimposed on its thermal radiation at the shocked steady state by time precision synchronization. In the two proving trials, the second laser pulse reflected from the Al/LiF interface has been successfully superimposed on its thermal radiation despite large flyer velocity uncertainty. The dynamic emissivity and the radiance at 1064 nm have been obtained simultaneously from the superimposing signals. The obtained interface temperatures are 1842 ± 82 K and 1666 ± 154 K, respectively, the corresponding release pressures are 65.7 GPa and 62.6 GPa, and the deduced Hugonoit temperatures are consistent with the theoretical calculations. In comparison, the fitting temperatures from the gray body model are 300-500 K higher than our experimental measurement results and the theoretical calculations.

On the stress calculation within phase-field approaches: a model for finite deformations

NASA Astrophysics Data System (ADS)

Schneider, Daniel; Schwab, Felix; Schoof, Ephraim; Reiter, Andreas; Herrmann, Christoph; Selzer, Michael; Böhlke, Thomas; Nestler, Britta

2017-08-01

Numerical simulations based on phase-field methods are indispensable in order to investigate interesting and important phenomena in the evolution of microstructures. Microscopic phase transitions are highly affected by mechanical driving forces and therefore the accurate calculation of the stresses in the transition region is essential. We present a method for stress calculations within the phase-field framework, which satisfies the mechanical jump conditions corresponding to sharp interfaces, although the sharp interface is represented as a volumetric region using the phase-field approach. This model is formulated for finite deformations, is independent of constitutive laws, and allows using any type of phase inherent inelastic strains.

Calculation of the acid-base equilibrium constants at the alumina/electrolyte interface from the ph dependence of the adsorption of singly charged ions (Na+, Cl-)

NASA Astrophysics Data System (ADS)

Gololobova, E. G.; Gorichev, I. G.; Lainer, Yu. A.; Skvortsova, I. V.

2011-05-01

A procedure was proposed for the calculation of the acid-base equilibrium constants at an alumina/electrolyte interface from experimental data on the adsorption of singly charged ions (Na+, Cl-) at various pH values. The calculated constants (p K {1/0}= 4.1, p K {2/0}= 11.9, p K {3/0}= 8.3, and p K {4/0}= 7.7) are shown to agree with the values obtained from an experimental pH dependence of the electrokinetic potential and the results of potentiometric titration of Al2O3 suspensions.

Protein-protein interface detection using the energy centrality relationship (ECR) characteristic of proteins.

PubMed

Sudarshan, Sanjana; Kodathala, Sasi B; Mahadik, Amruta C; Mehta, Isha; Beck, Brian W

2014-01-01

Specific protein interactions are responsible for most biological functions. Distinguishing Functionally Linked Interfaces of Proteins (FLIPs), from Functionally uncorrelated Contacts (FunCs), is therefore important to characterizing these interactions. To achieve this goal, we have created a database of protein structures called FLIPdb, containing proteins belonging to various functional sub-categories. Here, we use geometric features coupled with Kortemme and Baker's computational alanine scanning method to calculate the energetic sensitivity of each amino acid at the interface to substitution, identify hotspots, and identify other factors that may contribute towards an interface being FLIP or FunC. Using Principal Component Analysis and K-means clustering on a training set of 160 interfaces, we could distinguish FLIPs from FunCs with an accuracy of 76%. When these methods were applied to two test sets of 18 and 170 interfaces, we achieved similar accuracies of 78% and 80%. We have identified that FLIP interfaces have a stronger central organizing tendency than FunCs, due, we suggest, to greater specificity. We also observe that certain functional sub-categories, such as enzymes, antibody-heavy-light, antibody-antigen, and enzyme-inhibitors form distinct sub-clusters. The antibody-antigen and enzyme-inhibitors interfaces have patterns of physical characteristics similar to those of FunCs, which is in agreement with the fact that the selection pressures of these interfaces is differently evolutionarily driven. As such, our ECR model also successfully describes the impact of evolution and natural selection on protein-protein interfaces. Finally, we indicate how our ECR method may be of use in reducing the false positive rate of docking calculations.

Protein-Protein Interface Detection Using the Energy Centrality Relationship (ECR) Characteristic of Proteins

PubMed Central

Sudarshan, Sanjana; Kodathala, Sasi B.; Mahadik, Amruta C.; Mehta, Isha; Beck, Brian W.

2014-01-01

Specific protein interactions are responsible for most biological functions. Distinguishing Functionally Linked Interfaces of Proteins (FLIPs), from Functionally uncorrelated Contacts (FunCs), is therefore important to characterizing these interactions. To achieve this goal, we have created a database of protein structures called FLIPdb, containing proteins belonging to various functional sub-categories. Here, we use geometric features coupled with Kortemme and Baker's computational alanine scanning method to calculate the energetic sensitivity of each amino acid at the interface to substitution, identify hotspots, and identify other factors that may contribute towards an interface being FLIP or FunC. Using Principal Component Analysis and K-means clustering on a training set of 160 interfaces, we could distinguish FLIPs from FunCs with an accuracy of 76%. When these methods were applied to two test sets of 18 and 170 interfaces, we achieved similar accuracies of 78% and 80%. We have identified that FLIP interfaces have a stronger central organizing tendency than FunCs, due, we suggest, to greater specificity. We also observe that certain functional sub-categories, such as enzymes, antibody-heavy-light, antibody-antigen, and enzyme-inhibitors form distinct sub-clusters. The antibody-antigen and enzyme-inhibitors interfaces have patterns of physical characteristics similar to those of FunCs, which is in agreement with the fact that the selection pressures of these interfaces is differently evolutionarily driven. As such, our ECR model also successfully describes the impact of evolution and natural selection on protein-protein interfaces. Finally, we indicate how our ECR method may be of use in reducing the false positive rate of docking calculations. PMID:24830938

Interactions of anesthetics with the water-hexane interface. A molecular dynamics study

NASA Technical Reports Server (NTRS)

Chipot, C.; Wilson, M. A.; Pohorille, A.

1997-01-01

The free energy profiles characterizing the transfer of nine solutes across the liquid-vapor interfaces of water and hexane and across the water-hexane interface were calculated from molecular dynamics simulations. Among the solutes were n-butane and three of its halogenated derivatives, as well as three halogenated cyclobutanes. The two remaining molecules, dichlorodifluoromethane and 1,2-dichloroperfluoroethane, belong to series of halo-substituted methanes and ethanes, described in previous studies (J. Chem. Phys. 1996, 104, 3760; Chem. Phys. 1996, 204, 337). Each series of molecules contains structurally similar compounds that differ greatly in anesthetic potency. The accuracy of the simulations was tested by comparing the calculated and the experimental free energies of solvation of all nine compounds in water and in hexane. In addition. the calculated and the measured surface excess concentrations of n-butane at the water liquid-vapor interface were compared. In all cases, good agreement with experimental results was found. At the water-hexane interface, the free energy profiles for polar molecules exhibited significant interfacial minima, whereas the profiles for nonpolar molecules did not. The existence of these minima was interpreted in terms of a balance between the free energy contribution arising from solute-solvent interactions and the work to form a cavity that accommodates the solute. These two contributions change monotonically, but oppositely, across the interface. The interfacial solubilities of the solutes, obtained from the free energy profiles, correlate very well with their anesthetic potencies. This is the case even when the Meyer-Overton hypothesis, which predicts a correlation between anesthetic potency and solubility in oil, fails.

THE ONSITE ON-LINE CALCULATORS AND TRAINING FOR SUBSURFACE CONTAMINANT TRANSPORT SITE ASSESSMENT

EPA Science Inventory

EPA has developed a suite of on-line calculators called "OnSite" for assessing transport of environmental contaminants in the subsurface. The purpose of these calculators is to provide methods and data for common calculations used in assessing impacts from subsurface contaminatio...

The formation of IRIS diagnostics. III. Near-ultraviolet spectra and images

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pereira, T. M. D.; Leenaarts, J.; De Pontieu, B.

The Mg II h and k lines are the prime chromospheric diagnostics of NASA's Interface Region Imaging Spectrograph (IRIS). In the previous papers of this series, we used a realistic three-dimensional radiative magnetohydrodynamics model to calculate the h and k lines in detail and investigated how their spectral features relate to the underlying atmosphere. In this work, we employ the same approach to investigate how the h and k diagnostics fare when taking into account the finite resolution of IRIS and different noise levels. In addition, we investigate the diagnostic potential of several other photospheric lines and near-continuum regions presentmore » in the near-ultraviolet (NUV) window of IRIS and study the formation of the NUV slit-jaw images. We find that the instrumental resolution of IRIS has a small effect on the quality of the h and k diagnostics; the relations between the spectral features and atmospheric properties are mostly unchanged. The peak separation is the most affected diagnostic, but mainly due to limitations of the simulation. The effects of noise start to be noticeable at a signal-to-noise ratio (S/N) of 20, but we show that with noise filtering one can obtain reliable diagnostics at least down to a S/N of 5. The many photospheric lines present in the NUV window provide velocity information for at least eight distinct photospheric heights. Using line-free regions in the h and k far wings, we derive good estimates of photospheric temperature for at least three heights. Both of these diagnostics, in particular the latter, can be obtained even at S/Ns as low as 5.« less

Higher Education Teachers and Emotional Labour

ERIC Educational Resources Information Center

Constanti, Panikkos; Gibbs, Paul

2004-01-01

Service organizations are encouraged to consider the manner in which employees perform at the customer/front-line employee interface, as a means to gain competitive advantage. The employee's behaviour requires "emotional labour" where the front-line employee (academic), has to either conceal or manage actual feelings for the benefit of a…

Automated identification and indexing of dislocations in crystal interfaces

DOE PAGES

Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios

2012-10-31

Here, we present a computational method for identifying partial and interfacial dislocations in atomistic models of crystals with defects. Our automated algorithm is based on a discrete Burgers circuit integral over the elastic displacement field and is not limited to specific lattices or dislocation types. Dislocations in grain boundaries and other interfaces are identified by mapping atomic bonds from the dislocated interface to an ideal template configuration of the coherent interface to reveal incompatible displacements induced by dislocations and to determine their Burgers vectors. Additionally, the algorithm generates a continuous line representation of each dislocation segment in the crystal andmore » also identifies dislocation junctions.« less

Feasibility of on-line temperature-based hyperthermia treatment planning to improve tumour temperatures during locoregional hyperthermia.

PubMed

Kok, H P; Korshuize-van Straten, L; Bakker, A; de Kroon-Oldenhof, R; Westerveld, G H; Versteijne, E; Stalpers, L J A; Crezee, J

2017-11-16

The effectiveness of hyperthermia is strongly dependent on the achieved tumour temperatures. Phased-array systems allow flexible power steering to realise good tumour heating while avoiding excessive heating in normal tissue, but the limited quantitative accuracy of pre-treatment planning complicates realising optimal tumour heating. On-line hyperthermia treatment planning could help to improve the heating quality. This paper demonstrates the feasibility of using on-line temperature-based treatment planning to improve the heating quality during hyperthermia in three patients. Hyperthermia treatment planning was performed using the Plan2Heat software package combined with a dedicated graphical user interface for on-line application. Electric fields were pre-calculated to allow instant update and visualisation of the predicted temperature distribution for user-selected phase-amplitude settings during treatment. On-line treatment planning using manual variation of system settings for the AMC-8 hyperthermia system was applied in one patient with a deep-seated pelvic melanoma metastasis and two cervical cancer patients. For a clinically relevant improvement the increase in average target temperature should be at least 0.2 °C. With the assistance of on-line treatment planning a substantial improvement in tumour temperatures was realised for all three patients. In the melanoma patient, the average measured target temperature increased from 38.30 °C to 39.15 °C (i.e. +0.85 °C). In the cervical cancer patients, the average measured target temperature increased from 41.30 °C to 42.05 °C (i.e. +0.75 °C) and from 41.70 °C to 42.80 °C (i.e. +1.1 °C), respectively. On-line temperature-based treatment planning is clinically feasible to improve tumour temperatures. A next, worthwhile step is automatic optimisation for a larger number of patients.

Resonance Scattering of Fe XVII X-ray and EUV Lines

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Saba, J. L. R.; Fisher, Richard R. (Technical Monitor)

2001-01-01

Over the years a number of calculations have been carried out to derive intensities of various X-ray and EUV lines in Fe XVII to compare with observed spectra. The predicted intensities have not agreed with solar observations, particularly for the line at 1.5.02 Angstroms; resonance scattering has been suggested as the source for much of the disagreement. The atomic data calculated earlier used seven configurations having n=3 orbitals and the scattering calculations were carried out only for incident energies above the threshold of the highest fine-structure level. These calculations have now been extended to thirteen configurations having n=4 orbitals and the scattering calculations are carried out below as well as above the threshold of the highest fine structure level. These improved calculations of Fe XVII change the intensity ratios compared to those obtained earlier, bringing the optically thin F(15.02)/F(16.78) ratio and several other ratios closer to the observed values. However, some disagreement with the solar observations still persists, even thought the agreement of the presently calculated optically thin F(15.02)/F(15.26) ratio with the experimental results of Brown et al. (1998) and Laming et al. (2000) has improved. Some of the remaining discrepancy is still thought to be the effect of opacity, which is consistent with expected physical conditions for solar sources. EUV intensity ratios are also calculated and compared with observations. Level populations and intensity ratios are calculated, as a function of column density of Fe XVII, in the slab and cylindrical geometries. As found previously, the predicted intensities for the resonance lines at 15.02 and 15.26 Angstroms exhibit initial increases in flux relative to the forbidden line at 17.10 Angstroms and the resonance line at 16.78 Angstroms as optical thickness increases. The same behavior is predicted for the lines at 12.262 and 12.122 Angstroms. Predicted intensities for some of the allowed EUV lines are also affected by opacity.

First principles modeling of the metal-electrolyte interface: A novel approach to the study of the electrochemical interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fernandez-Serra, Maria Victoria

2016-09-12

The research objective of this proposal is the computational modeling of the metal-electrolyte interface purely from first principles. The accurate calculation of the electrostatic potential at electrically biased metal-electrolyte interfaces is a current challenge for periodic “ab-initio” simulations. It is also an essential requisite for predicting the correspondence between the macroscopic voltage and the microscopic interfacial charge distribution in electrochemical fuel cells. This interfacial charge distribution is the result of the chemical bonding between solute and metal atoms, and therefore cannot be accurately calculated with the use of semi-empirical classical force fields. The project aims to study in detail themore » structure and dynamics of aqueous electrolytes at metallic interfaces taking into account the effect of the electrode potential. Another side of the project is to produce an accurate method to simulate the water/metal interface. While both experimental and theoretical surface scientists have made a lot of progress on the understanding and characterization of both atomistic structures and reactions at the solid/vacuum interface, the theoretical description of electrochemical interfaces is still lacking behind. A reason for this is that a complete and accurate first principles description of both the liquid and the metal interfaces is still computationally too expensive and complex, since their characteristics are governed by the explicit atomic and electronic structure built at the interface as a response to environmental conditions. This project will characterize in detail how different theoretical levels of modeling describer the metal/water interface. In particular the role of van der Waals interactions will be carefully analyzed and prescriptions to perform accurate simulations will be produced.« less

EnviroNET: An on-line environment data base for LDEF data

NASA Technical Reports Server (NTRS)

Lauriente, Michael

1992-01-01

EnviroNET is an on-line, free form data base intended to provide a centralized depository for a wide range of technical information on environmentally induced interactions of use to Space Shuttle customers and spacecraft designers. It provides a user friendly, menu driven format on networks that are connected globally and is available twenty-four hours a day, every day. The information updated regularly, includes expository text, tabular numerical data, charts and graphs, and models. The system pools space data collected over the years by NASA, USAF, other government facilities, industry, universities, and ESA. The models accept parameter input from the user and calculate and display the derived values corresponding to that input. In addition to the archive, interactive graphics programs are also available on space debris, the neutral atmosphere, radiation, magnetic field, and ionosphere. A user friendly informative interface is standard for all the models with a pop-up window, help window with information on inputs, outputs, and caveats. The system will eventually simplify mission analysis with analytical tools and deliver solution for computational intense graphical applications to do 'What if' scenarios. A proposed plan for developing a repository of LDEF information for a user group concludes the presentation.

Rough Interface Effects on N-S Proximity-Contact Systems

NASA Astrophysics Data System (ADS)

Nagato, Yasushi; Nagai, Katsuhiko

2003-03-01

We discuss the influence of atomic scale roughness of the interface on the properties of the N-S contact systems. To treat the interface roughness effects we extend our previous quasi-classical theory of the rough surface effect and construct a formal solution for the quasi-classical Green's function. We apply the formulation to N-S systems with two-dimensional anisotropic dx2-y2 superconductor and calculate the self-consistent pair potential and the density of states at the interface.

Small computer interface to a stepper motor

NASA Technical Reports Server (NTRS)

Berry, Fred A., Jr.

1986-01-01

A Commodore VIC-20 computer has been interfaced with a stepper motor to provide an inexpensive stepper motor controller. Only eight transistors and two integrated circuits compose the interface. The software controls the parallel interface of the computer and provides the four phase drive signals for the motor. Optical sensors control the zeroing of the 12-inch turntable positioned by the controller. The computer calculates the position information and movement of the table and may be programmed in BASIC to execute automatic sequences.

Electron gas at the interface between two antiferromagnetic insulating manganites

NASA Astrophysics Data System (ADS)

Calderón, M. J.; Salafranca, J.; Brey, L.

2008-07-01

We study theoretically the magnetic and electric properties of the interface between two antiferromagnetic and insulating manganites: La0.5Ca0.5MnO3 , a strong correlated insulator, and CaMnO3 , a band insulator. We find that a ferromagnetic and metallic electron gas is formed at the interface between the two layers. We confirm the metallic character of the interface by calculating the in-plane conductance. The possibility of increasing the electron-gas density by selective doping is also discussed.

Numerical Analysis of Projectile Impact and Deep Penetration into Earth Media

DTIC Science & Technology

1975-08-01

Soil ) :ind ?.vr2 (Shai h.) SECTION III COMPII1TAT IONAL METIIOD 3.1 lAVF-L CODlP The NA \\VL code was employed for these calculations. WAV.-L is a...8217,gh the computational grid. For these calculations, the prtjectile/target interface *a- assumed to be frictionless. A lithostatic field in the soil was...generated by pre’scribing initially compressed soil states. .3.2 GRID DECOUPLiN; The sliding interface formulation in WAVE-L includes the capability

Delamination modeling of laminate plate made of sublaminates

NASA Astrophysics Data System (ADS)

Kormaníková, Eva; Kotrasová, Kamila

2017-07-01

The paper presents the mixed-mode delamination of plates made of sublaminates. To this purpose an opening load mode of delamination is proposed as failure model. The failure model is implemented in ANSYS code to calculate the mixed-mode delamination response as energy release rate. The analysis is based on interface techniques. Within the interface finite element modeling there are calculated the individual components of damage parameters as spring reaction forces, relative displacements and energy release rates along the lamination front.

Aspects and applications of patched grid calculations

NASA Technical Reports Server (NTRS)

Walters, R. W.; Switzer, G. F.; Thomas, J. L.

1986-01-01

Patched grid calculations within the framework of an implicit, flux-vector split upwind/relaxation algorithm for the Euler equations are presented. The effect of a metric-discontinuous interface on the convergence rate of the algorithm is discussed along with the spatial accuracy of the solution and the effect of curvature along an interface. Results are presented and discussed for the free-stream problem, shock reflection problem, supersonic inlet with a 5 degree ramp, aerodynamically choked inlet, and three-dimensional analytic forebody.

An empirical relationship for homogenization in single-phase binary alloy systems

NASA Technical Reports Server (NTRS)

Unnam, J.; Tenney, D. R.; Stein, B. A.

1979-01-01

A semiempirical formula is developed for describing the extent of interaction between constituents in single-phase binary alloy systems with planar, cylindrical, or spherical interfaces. The formula contains two parameters that are functions of mean concentration and interface geometry of the couple. The empirical solution is simple, easy to use, and does not involve sequential calculations, thereby allowing quick estimation of the extent of interactions without lengthy calculations. Results obtained with this formula are in good agreement with those from a finite-difference analysis.

Topological Semimetals Studied by Ab Initio Calculations

NASA Astrophysics Data System (ADS)

Hirayama, Motoaki; Okugawa, Ryo; Murakami, Shuichi

2018-04-01

In topological semimetals such as Weyl, Dirac, and nodal-line semimetals, the band gap closes at points or along lines in k space which are not necessarily located at high-symmetry positions in the Brillouin zone. Therefore, it is not straightforward to find these topological semimetals by ab initio calculations because the band structure is usually calculated only along high-symmetry lines. In this paper, we review recent studies on topological semimetals by ab initio calculations. We explain theoretical frameworks which can be used for the search for topological semimetal materials, and some numerical methods used in the ab initio calculations.

On-line comprehensive two-dimensional normal-phase liquid chromatography×reversed-phase liquid chromatography for preparative isolation of toad venom.

PubMed

Li, Jia-Fu; Fang, Hua; Yan, Xia; Chang, Fang-Rong; Wu, Zhen; Wu, Yun-Long; Qiu, Ying-Kun

2016-07-22

An on-line comprehensive preparative two-dimensional normal-phase liquid chromatography×reversed-phase liquid chromatography (2D NPLC×RPLC) system was constructed with a newly developed vacuum evaporation assisted adsorption (VEAA) interface, allowing fast removal of NPLC solvent in the vacuum condition and successfully solving the solvent incompatibility problem between NPLC and RPLC. The system achieved on-line solvent exchange within the two dimensions and its performance was illustrated by gram-scale isolation of crude extract from the venom of Bufo bufo gargarizans. Within separation time of ∼20h, 19 compounds were obtained with high purity in a single run. With the VEAA interface, the 2D system exhibited apparent advantages in separation efficiency and automation compared with conventional methods, indicating its promising application in the routine separation process for complicated natural products. Copyright © 2016 Elsevier B.V. All rights reserved.

System and Method for Providing a Climate Data Analytic Services Application Programming Interface Distribution Package

NASA Technical Reports Server (NTRS)

Tamkin, Glenn S. (Inventor); Duffy, Daniel Q. (Inventor); Schnase, John L. (Inventor)

2016-01-01

A system, method and computer-readable storage devices for providing a climate data analytic services application programming interface distribution package. The example system can provide various components. The system provides a climate data analytic services application programming interface library that enables software applications running on a client device to invoke the capabilities of a climate data analytic service. The system provides a command-line interface that provides a means of interacting with a climate data analytic service by issuing commands directly to the system's server interface. The system provides sample programs that call on the capabilities of the application programming interface library and can be used as templates for the construction of new client applications. The system can also provide test utilities, build utilities, service integration utilities, and documentation.

Appendix for the Final Technical Report - DE FE0009284

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duguid, Andrew

2017-05-29

Carbon capture utilization storage (CCUS) is a potential technology to store anthropogenic emissions for CO 2. Utilization often refers to CO 2-enhanced oil recovery (CO 2-EOR). An important factor in the success of CO 2 storage in saline formations or CO 2-EOR reservoirs is ensuring that the storage occurs safely and is long-term. Assessment of well integrity has become more important for CCS and CO 2-EOR as it has become apparent that wells represent the most likely migration pathway for CO 2 to leave a CCS storage unit or a CO 2-EOR reservoir. Although wells represent a migration pathway theymore » are also the best vehicle for employing technology monitoring CO 2 injection and storage. This contradiction of being a potential migration path and key monitoring technology leads to a need to understand how monitoring wells may be similar or different in comparison to other types of wells with respect to migration risk. The maturation and completion US Department of Energy sponsored research projects presents an opportunity to assess the integrity of monitoring wells that have been exposed to injected CO 2. This paper discusses an integrity assessment of two monitoring wells in an operating CO 2-EOR flood in Mississippi, USA. The CFU31F-2 and CFU31F-3 monitoring wells were constructed to test monitoring technologies in and above a commercial CO 2-EOR project. The materials selected and the design of the well were optimized for monitoring. Carbonation in CFU31-F2 was seen as high as 7900 ft, above what was considered top of cement based on the logs. Time-lapse comparison of cement bond amplitude data and acoustic impedance maps show a deterioration of signal that implies a deterioration of cement bond or cement along much of the cemented annulus in the long-string section. Analysis of sidewall cores using XRD and LA-ICP-MS validated the log interpretation by confirming the degradation of cement (carbonation) along the casing-cement interface. The ultrasonic image maps also clearly identify the control lines and monitoring technology attached to the outside of the of the long-string casing on each well studied. The control lines appear as microdebonded or fluid filled vertical features implying that they could act as leakage pathways. The sidewall core through the control line at 10380 ft confirms that CO 2 is migrating along the control line with heavily carbonated cement at the control line interface. LA-ICP-MS and XRD on formation interface of the sidewall cores collected in both wells indicates that CO 2 is also moving of the cement-formation interface. LA-ICP-MS and XRD indicate that the amount carbonation in the center of the cores was less than the carbonation at the interfaces. Indicating that CO 2 is reaching the center of the cores by diffusing in from the interfaces and not migrating up from the reservoir though the porous matrix of the cement. This agrees with Duguid et al. [5] and Carey et al. [1] who have found that the interfaces in the well are more conductive than the porous network of the cement. Both the materials used to construct the well and the decision to attach monitoring technology to the outside of the well may have contributed to the migration of CO 2 along the interfaces. Careful consideration should be given to material selection to ensure that it does not degrade when in contact with the fluids in the reservoir and overlying strata. The addition of the control line on the outside of the casing complicated the cement placement and likely caused no cement to bond to the casing adjacent to the control line leading out of the reservoir. Further study of other wells with external lines should be conducted to see of the results of the construction of CFU31-F2 and -F3 is normal or an exception.« less

Calculation of voltages in electric power transmission lines during historic geomagnetic storms: An investigation using realistic earth impedances

USGS Publications Warehouse

Lucas, Greg M.; Love, Jeffrey J.; Kelbert, Anna

2018-01-01

Commonly, one-dimensional (1-D) Earth impedances have been used to calculate the voltages induced across electric power transmission lines during geomagnetic storms under the assumption that much of the three-dimensional structure of the Earth gets smoothed when integrating along power transmission lines. We calculate the voltage across power transmission lines in the mid-Atlantic region with both regional 1-D impedances and 64 empirical 3-D impedances obtained from a magnetotelluric survey. The use of 3-D impedances produces substantially more spatial variance in the calculated voltages, with the voltages being more than an order of magnitude different, both higher and lower, than the voltages calculated utilizing regional 1-D impedances. During the March 1989 geomagnetic storm 62 transmission lines exceed 100 V when utilizing empirical 3-D impedances, whereas 16 transmission lines exceed 100 V when utilizing regional 1-D impedances. This demonstrates the importance of using realistic impedances to understand and quantify the impact that a geomagnetic storm has on power grids.

Interface-induced multiferroism by design in complex oxide superlattices

PubMed Central

Guo, Hangwen; Wang, Zhen; Dong, Shuai; Ghosh, Saurabh; Saghayezhian, Mohammad; Chen, Lina; Weng, Yakui; Herklotz, Andreas; Ward, Thomas Z.; Jin, Rongying; Pantelides, Sokrates T.; Zhu, Yimei; Zhang, Jiandi; Plummer, E. W.

2017-01-01

Interfaces between materials present unique opportunities for the discovery of intriguing quantum phenomena. Here, we explore the possibility that, in the case of superlattices, if one of the layers is made ultrathin, unexpected properties can be induced between the two bracketing interfaces. We pursue this objective by combining advanced growth and characterization techniques with theoretical calculations. Using prototype La2/3Sr1/3MnO3 (LSMO)/BaTiO3 (BTO) superlattices, we observe a structural evolution in the LSMO layers as a function of thickness. Atomic-resolution EM and spectroscopy reveal an unusual polar structure phase in ultrathin LSMO at a critical thickness caused by interfacing with the adjacent BTO layers, which is confirmed by first principles calculations. Most important is the fact that this polar phase is accompanied by reemergent ferromagnetism, making this system a potential candidate for ultrathin ferroelectrics with ferromagnetic ordering. Monte Carlo simulations illustrate the important role of spin–lattice coupling in LSMO. These results open up a conceptually intriguing recipe for developing functional ultrathin materials via interface-induced spin–lattice coupling. PMID:28607082

Project Interface Requirements Process Including Shuttle Lessons Learned

NASA Technical Reports Server (NTRS)

Bauch, Garland T.

2010-01-01

Most failures occur at interfaces between organizations and hardware. Processing interface requirements at the start of a project life cycle will reduce the likelihood of costly interface changes/failures later. This can be done by adding Interface Control Documents (ICDs) to the Project top level drawing tree, providing technical direction to the Projects for interface requirements, and by funding the interface requirements function directly from the Project Manager's office. The interface requirements function within the Project Systems Engineering and Integration (SE&I) Office would work in-line with the project element design engineers early in the life cycle to enhance communications and negotiate technical issues between the elements. This function would work as the technical arm of the Project Manager to help ensure that the Project cost, schedule, and risk objectives can be met during the Life Cycle. Some ICD Lessons Learned during the Space Shuttle Program (SSP) Life Cycle will include the use of hardware interface photos in the ICD, progressive life cycle design certification by analysis, test, & operations experience, assigning interface design engineers to Element Interface (EI) and Project technical panels, and linking interface design drawings with project build drawings

NASA Langley developments in response calculations needed for failure and life prediction

NASA Technical Reports Server (NTRS)

Housner, Jerrold M.

1993-01-01

NASA Langley developments in response calculations needed for failure and life predictions are discussed. Topics covered include: structural failure analysis in concurrent engineering; accuracy of independent regional modeling demonstrated on classical example; functional interface method accurately joins incompatible finite element models; interface method for insertion of local detail modeling extended to curve pressurized fuselage window panel; interface concept for joining structural regions; motivation for coupled 2D-3D analysis; compression panel with discontinuous stiffener coupled 2D-3D model and axial surface strains at the middle of the hat stiffener; use of adaptive refinement with multiple methods; adaptive mesh refinement; and studies on quantity effect of bow-type initial imperfections on reliability of stiffened panels.

Influence of tool shape on lattice rearrangement under loading conditions reproducing friction stir welding

NASA Astrophysics Data System (ADS)

Konovalenko, Ivan S.; Konovalenko, Igor S.

2015-10-01

Metal behavior under loading conditions that reproduce friction stir welding was studied on the atomic scale. Calculations were conducted based on molecular dynamics simulation with potentials calculated within the embedded atom method. The loading of the interface between two crystallites, whose structure corresponded to aluminum alloy 2024, was simulated by the motion of a cone-shaped tool along the interface with constant angular and translational velocities. The motion of the rotating tool causes fracture of the workpiece crystal structure with subsequent mixing of surface atoms of the interfacing crystallites. It is shown that the resistance force acting on the moving tool from the workpiece and the process of structural defect formation in the workpiece depend on the tool shape.

Moving contact lines on vibrating surfaces

NASA Astrophysics Data System (ADS)

Solomenko, Zlatko; Spelt, Peter; Scott, Julian

2017-11-01

Large-scale simulations of flows with moving contact lines for realistic conditions generally requires a subgrid scale model (analyses based on matched asymptotics) to account for the unresolved part of the flow, given the large range of length scales involved near contact lines. Existing models for the interface shape in the contact-line region are primarily for steady flows on homogeneous substrates, with encouraging results in 3D simulations. Introduction of complexities would require further investigation of the contact-line region, however. Here we study flows with moving contact lines on planar substrates subject to vibrations, with applications in controlling wetting/dewetting. The challenge here is to determine the change in interface shape near contact lines due to vibrations. To develop further insight, 2D direct numerical simulations (wherein the flow is resolved down to an imposed slip length) have been performed to enable comparison with asymptotic theory, which is also developed further. Perspectives will also be presented on the final objective of the work, which is to develop a subgrid scale model that can be utilized in large-scale simulations. The authors gratefully acknowledge the ANR for financial support (ANR-15-CE08-0031) and the meso-centre FLMSN for use of computational resources. This work was Granted access to the HPC resources of CINES under the allocation A0012B06893 made by GENCI.

gRINN: a tool for calculation of residue interaction energies and protein energy network analysis of molecular dynamics simulations.

PubMed

Serçinoglu, Onur; Ozbek, Pemra

2018-05-25

Atomistic molecular dynamics (MD) simulations generate a wealth of information related to the dynamics of proteins. If properly analyzed, this information can lead to new insights regarding protein function and assist wet-lab experiments. Aiming to identify interactions between individual amino acid residues and the role played by each in the context of MD simulations, we present a stand-alone software called gRINN (get Residue Interaction eNergies and Networks). gRINN features graphical user interfaces (GUIs) and a command-line interface for generating and analyzing pairwise residue interaction energies and energy correlations from protein MD simulation trajectories. gRINN utilizes the features of NAMD or GROMACS MD simulation packages and automatizes the steps necessary to extract residue-residue interaction energies from user-supplied simulation trajectories, greatly simplifying the analysis for the end-user. A GUI, including an embedded molecular viewer, is provided for visualization of interaction energy time-series, distributions, an interaction energy matrix, interaction energy correlations and a residue correlation matrix. gRINN additionally offers construction and analysis of Protein Energy Networks, providing residue-based metrics such as degrees, betweenness-centralities, closeness centralities as well as shortest path analysis. gRINN is free and open to all users without login requirement at http://grinn.readthedocs.io.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Simunovic, Srdjan; Piro, Markus H.A.

Thermochimica is a software library that determines a unique combination of phases and their compositions at thermochemical equilibrium. Thermochimica can be used for stand-alone calculations or it can be directly coupled to other codes. This release of the software does not have a graphical user interface (GUI) and it can be executed from the command line or from an Application Programming Interface (API). Also, it is not intended for thermodynamic model development or for constructing phase diagrams. The main purpose of the software is to be directly coupled with a multi-physics code to provide material properties and boundary conditions formore » various physical phenomena. Significant research efforts have been dedicated to enhance computational performance through advanced algorithm development, such as improved estimation techniques and non-linear solvers. Various useful parameters can be provided as output from Thermochimica, such as: determination of which phases are stable at equilibrium, the mass of solution species and phases at equilibrium, mole fractions of solution phase constituents, thermochemical activities (which are related to partial pressures for gaseous species), chemical potentials of solution species and phases, and integral Gibbs energy (referenced relative to standard state). The overall goal is to provide an open source computational tool to enhance the predictive capability of multi-physics codes without significantly impeding computational performance.« less

A Web-based interface to calculate phonotactic probability for words and nonwords in Modern Standard Arabic.

PubMed

Aljasser, Faisal; Vitevitch, Michael S

2018-02-01

A number of databases (Storkel Behavior Research Methods, 45, 1159-1167, 2013) and online calculators (Vitevitch & Luce Behavior Research Methods, Instruments, and Computers, 36, 481-487, 2004) have been developed to provide statistical information about various aspects of language, and these have proven to be invaluable assets to researchers, clinicians, and instructors in the language sciences. The number of such resources for English is quite large and continues to grow, whereas the number of such resources for other languages is much smaller. This article describes the development of a Web-based interface to calculate phonotactic probability in Modern Standard Arabic (MSA). A full description of how the calculator can be used is provided. It can be freely accessed at http://phonotactic.drupal.ku.edu/ .

A theoretical model and phase field simulation on the evolution of interface roughness in the oxidation process

NASA Astrophysics Data System (ADS)

Yang, Fan; Fang, Dai-Ning; Liu, Bin

2012-01-01

An oxidation kinetics model is developed to account for the effects of the oxidation interface curvature and the oxidation-induced volume change or Pilling-Bedworth ratio. For the oxidation of Fe-Cr-Al-Y alloy fiber, the predictions agree well with experimental results. By considering the influence of the oxidation interface curvature on oxidation rates, the evolution of fluctuant oxidation interface is predicted. We also developed the phase field method (PFM) to simulate the evolution of the interface roughness. Both the theoretical model and the PFM results show that the interface will become smooth during high temperature oxidation. Stress distribution and evolution are calculated by PFM, which indicates that the stress level decreases as the interface morphology evolves.

Nematic liquid crystals on sinusoidal channels: the zigzag instability.

PubMed

Silvestre, Nuno M; Romero-Enrique, Jose M; Telo da Gama, Margarida M

2017-01-11

Substrates which are chemically or topographically patterned induce a variety of liquid crystal textures. The response of the liquid crystal to competing surface orientations, typical of patterned substrates, is determined by the anisotropy of the elastic constants and the interplay of the relevant lengths scales, such as the correlation length and the surface geometrical parameters. Transitions between different textures, usually with different symmetries, may occur under a wide range of conditions. We use the Landau-de Gennes free energy to investigate the texture of nematics in sinusoidal channels with parallel anchoring bounded by nematic-air interfaces that favour perpendicular (hometropic) anchoring. In micron size channels 5CB was observed to exhibit a non-trivial texture characterized by a disclination line, within the channel, which is broken into a zigzag pattern. Our calculations reveal that when the elastic anisotropy of the nematic does not favour twist distortions the defect is a straight disclination line that runs along the channel, which breaks into a zigzag pattern with a characteristic period, when the twist elastic constant becomes sufficiently small when compared to the splay and bend constants. The transition occurs through a twist instability that drives the defect line to rotate from its original position. The interplay between the energetically favourable twist distortions that induce the defect rotation and the liquid crystal anchoring at the surfaces leads to the zigzag pattern. We investigate in detail the dependence of the periodicity of the zigzag pattern on the geometrical parameters of the sinusoidal channels, which in line with the experimental results is found to be non-linear.

Processing Device for High-Speed Execution of an Xrisc Computer Program

NASA Technical Reports Server (NTRS)

Ng, Tak-Kwong (Inventor); Mills, Carl S. (Inventor)

2016-01-01

A processing device for high-speed execution of a computer program is provided. A memory module may store one or more computer programs. A sequencer may select one of the computer programs and controls execution of the selected program. A register module may store intermediate values associated with a current calculation set, a set of output values associated with a previous calculation set, and a set of input values associated with a subsequent calculation set. An external interface may receive the set of input values from a computing device and provides the set of output values to the computing device. A computation interface may provide a set of operands for computation during processing of the current calculation set. The set of input values are loaded into the register and the set of output values are unloaded from the register in parallel with processing of the current calculation set.

Web of Pseudostreamer and Streamer Belts and their Interplanetary Signatures

NASA Astrophysics Data System (ADS)

Crooker, N. U.; Owens, M. J.; McPherron, R. L.

2012-12-01

A new method of identifying pseudostreamer and streamer belts on potential field source surface (PFSS) maps reveals how they interconnect to form a network or web-like pattern that expands to cover the Sun at solar maximum. The method is based upon calculating the distance dS between the photospheric footpoints of field lines that are uniformly spaced in longitude at the source surface. This distance peaks sharply under the large arcades characteristic of both pseudostreamer and streamer belts, where the former (latter) mark boundaries between coronal holes with the same (different) polarities. Thus the two kinds of belts are distinguished from each other by noting whether or not a change in magnetic polarity accompanies the peak, signaling passage of the heliospheric current sheet unique to the streamer belt. To compare the plasma and composition properties of pseudostreamer and streamer belts at 1 AU, we use 12 years of ACE data to perform superposed epoch analysis centered on stream interfaces in interaction regions, where the interfaces mark the trailing boundaries of what was originally slow flow. The interfaces are sorted according to whether they bound streamers or pseudostreamers by ballistically mapping them back to traces of dS across the source surface. Preliminary results indicate sharp drops in oxygen and carbon charge state ratios as well as the elemental abundance ratio Fe/O at both streamer and pseudostreamer boundaries. Combined with the web-like pattern of streamer and pseudostreamer belts, the results are consistent with the separatrix-web model of the slow solar wind first described by Antiochos et al. [Astrophys. J., 731, 112, 2011].

Vibrational Dependence of Line Coupling and Line Mixing in Self-Broadened Parallel Bands of NH3

NASA Technical Reports Server (NTRS)

Ma, Q.; Boulet, C.; Tipping, R. H.

2017-01-01

Line coupling and line mixing effects have been calculated for several self-broadened NH3 lines in parallel bands involving an excited v2 mode. It is well known that once the v2 mode is excited, the inversion splitting quickly increases as this quantum number increases. In the present study, we have shown that the v2 dependence of the inversion splitting plays a dominant role in the calculated line-shape parameters. For the v2 band with a 36 cm-1 splitting, the intra-doublet couplings practically disappear and for the 2v2 and 2v2 - v2 bands with much higher splitting values, they are completely absent. With respect to the inter-doublet coupling, it becomes the most efficient coupling mechanism for the v2 band, but it is also completely absent for bands with higher v2 quantum numbers. Because line mixing is caused by line coupling, the above conclusions on line coupling are also applicable for line mixing. Concerning the check of our calculated line mixing effects, while the present formalism has well explained the line mixing signatures observed in the v1 band, there are large discrepancies between the measured Rosenkranz mixing parameters and our calculated results for the v2 and 2v2 bands. In order to clarify these discrepancies, we propose to make some new measurements. In addition, we have calculated self-broadened half-widths in the v2 and 2v2 bands and made comparisons with several measurements and with the values listed in HITRAN 2012. In general, the agreements with measurements are very good. In contrast, the agreement with HITRAN 2012 is poor, indicating that the empirical formula used to predict the HITRAN 2012 data has to be updated.

Nested Dissection Interface Reconstruction in Pececillo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jibben, Zechariah Joel

A nested dissection method for interface reconstruction in a volume tracking framework has been implemented in Pececillo. This method provides a significant improvement over the traditional onion-skin method, which does not appropriately handle T-shaped multimaterial intersections and dynamic contact lines present in additive manufacturing simulations. The resulting implementation lays the groundwork for further re- search in numerical contact angle estimates.

Kinetic effects in InP nanowire growth and stacking fault formation: the role of interface roughening.

PubMed

Chiaramonte, Thalita; Tizei, Luiz H G; Ugarte, Daniel; Cotta, Mônica A

2011-05-11

InP nanowire polytypic growth was thoroughly studied using electron microscopy techniques as a function of the In precursor flow. The dominant InP crystal structure is wurtzite, and growth parameters determine the density of stacking faults (SF) and zinc blende segments along the nanowires (NWs). Our results show that SF formation in InP NWs cannot be univocally attributed to the droplet supersaturation, if we assume this variable to be proportional to the ex situ In atomic concentration at the catalyst particle. An imbalance between this concentration and the axial growth rate was detected for growth conditions associated with larger SF densities along the NWs, suggesting a different route of precursor incorporation at the triple phase line in that case. The formation of SFs can be further enhanced by varying the In supply during growth and is suppressed for small diameter NWs grown under the same conditions. We attribute the observed behaviors to kinetically driven roughening of the semiconductor/metal interface. The consequent deformation of the triple phase line increases the probability of a phase change at the growth interface in an effort to reach local minima of system interface and surface energy.

Expansion of Smartwatch Touch Interface from Touchscreen to Around Device Interface Using Infrared Line Image Sensors.

PubMed

Lim, Soo-Chul; Shin, Jungsoon; Kim, Seung-Chan; Park, Joonah

2015-07-09

Touchscreen interaction has become a fundamental means of controlling mobile phones and smartwatches. However, the small form factor of a smartwatch limits the available interactive surface area. To overcome this limitation, we propose the expansion of the touch region of the screen to the back of the user's hand. We developed a touch module for sensing the touched finger position on the back of the hand using infrared (IR) line image sensors, based on the calibrated IR intensity and the maximum intensity region of an IR array. For complete touch-sensing solution, a gyroscope installed in the smartwatch is used to read the wrist gestures. The gyroscope incorporates a dynamic time warping gesture recognition algorithm for eliminating unintended touch inputs during the free motion of the wrist while wearing the smartwatch. The prototype of the developed sensing module was implemented in a commercial smartwatch, and it was confirmed that the sensed positional information of the finger when it was used to touch the back of the hand could be used to control the smartwatch graphical user interface. Our system not only affords a novel experience for smartwatch users, but also provides a basis for developing other useful interfaces.

HITRAN2016: Part I. Line lists for H_2O, CO_2, O_3, N_2O, CO, CH_4, and O_2

NASA Astrophysics Data System (ADS)

Gordon, Iouli E.; Rothman, Laurence S.; Tan, Yan; Kochanov, Roman V.; Hill, Christian

2017-06-01

The HITRAN2016 database is now officially released. Plethora of experimental and theoretical molecular spectroscopic data were collected, evaluated and vetted before compiling the new edition of the database. The database is now distributed through the dynamic user interface HITRANonline (available at www.hitran.org) which offers many flexible options for browsing and downloading the data. In addition HITRAN Application Programming Interface (HAPI) offers modern ways to download the HITRAN data and use it to carry out sophisticated calculations. The line-by-line lists for almost all of the 47 HITRAN molecules were updated in comparison with the previous compilation (HITRAN2012. Some of the most important updates for major atmospheric absorbers, such as H_2O, CO_2, O_3, N_2O, CO, CH_4, and O_2, will be presented in this talk, while the trace gases will be presented in the next talk by Y. Tan. The HITRAN2016 database now provides alternative line-shape representations for a number of molecules, as well as broadening by gases dominant in planetary atmospheres. In addition, substantial extension and improvement of cross-section data is featured, which will be described in a dedicated talk by R. V. Kochanov. The new edition of the database is a substantial step forward to improve retrievals of the planetary atmospheric constituents in comparison with previous editions, while offering new ways of working with the data. The HITRAN database is supported by the NASA AURA and PDART program grants NNX14AI55G and NNX16AG51G. I. E. Gordon, L. S. Rothman, C. Hill, R. V. Kochanov, Y. Tan, et al. The HITRAN2016 Molecular Spectroscopic Database. JQSRT 2017;submitted. Many spectroscopists and atmospheric scientists worldwide have contributed data to the database or provided invaluable validations. C. Hill, I. E. Gordon, R. V. Kochanov, L. Barrett, J.S. Wilzewski, L.S. Rothman, JQSRT. 177 (2016) 4-14 R.V. Kochanov, I. E. Gordon, L. S. Rothman, P. Wcislo, C. Hill, J. S. Wilzewski, JQSRT. 177 (2016) 15-30. L. S. Rothman, I. E. Gordon et al. The HITRAN2012 Molecular Spectroscopic Database. JQSRT, 113 (2013) 4-50.

The recommendation of line-balancing improvement on MCM product line 1 using genetics algorithm and moodie young at XYZ Company, Co.

NASA Astrophysics Data System (ADS)

Sriwana, I. K.; Marie, I. A.; Mangala, D.

2017-12-01

Kencana Gemilang, Co. is one electronics industry engaging in the manufacture sector. This company manufactures and assembles household electronic products, such as rice cooker, fan, iron, blender, etc. The company deals with an issue of underachievement of an established production target on MCM products line 1. This study aimed to calculate line efficiencies, delay times, and initial line smoothness indexes. The research was carried out by means of depicting a precedence diagram and gathering time data of each work element followed by examination and calculation of standard time as well as line balancing using methods of Moodie Young and Generics Algorithm. Based on results of calculation, better line balancing than the existing initial conditions, i.e. improvement in the line efficiency by 18.39%, deterioration in balanced delay by 28.39%, and deterioration of a smoothness index by 23.85% was obtained.

The Micromechanics of the Moving Contact Line

NASA Technical Reports Server (NTRS)

Han, Minsub; Lichter, Seth; Lin, Chih-Yu; Perng, Yeong-Yan

1996-01-01

The proposed research is divided into three components concerned with molecular structure, molecular orientation, and continuum averages of discrete systems. In the experimental program, we propose exploring how changes in interfacial molecular structure generate contact line motion. Rather than rely on the electrostatic and electrokinetic fields arising from the molecules themselves, we augment their interactions by an imposed field at the solid/liquid interface. By controling the field, we can manipulate the molecular structure at the solid/liquid interface. In response to controlled changes in molecular structure, we observe the resultant contact line motion. In the analytical portion of the proposed research we seek to formulate a system of equations governing fluid motion which accounts for the orientation of fluid molecules. In preliminary work, we have focused on describing how molecular orientation affects the forces generated at the moving contact line. Ideally, as assumed above, the discrete behavior of molecules can be averaged into a continuum theory. In the numerical portion of the proposed research, we inquire whether the contact line region is, in fact, large enough to possess a well-defined average. Additionally, we ask what types of behavior distinguish discrete systems from continuum systems. Might the smallness of the contact line region, in itself, lead to behavior different from that in the bulk? Taken together, our proposed research seeks to identify and accurately account for some of the molecular dynamics of the moving contact line, and attempts to formulate a description from which one can compute the forces at the moving contact line.

A new JAVA interface implementation of THESIAS: testing haplotype effects in association studies.

PubMed

Tregouet, D A; Garelle, V

2007-04-15

THESIAS (Testing Haplotype EffectS In Association Studies) is a popular software for carrying haplotype association analysis in unrelated individuals. In addition to the command line interface, a graphical JAVA interface is now proposed allowing one to run THESIAS in a user-friendly manner. Besides, new functionalities have been added to THESIAS including the possibility to analyze polychotomous phenotype and X-linked polymorphisms. The software package including documentation and example data files is freely available at http://genecanvas.ecgene.net. The source codes are also available upon request.

Modal Interfaces in Hawaii

NASA Technical Reports Server (NTRS)

Wright, E. Alvey

1974-01-01

Hawaii, an archipelago where transportation distances are short but the interfaces are many, seeks elimination of modal changes by totally-submerged hydrofoil craft operating at the water surface directly between tourist resort destinations, by dual mode rapid transit vehicles operating directly between the deplaning bridges at Honolulu International Airport and hotel porte-cochere at Waikiki, by demand responsive vehicles for collection and distribution operating on fixed guideways for line haul, and by roll-on/roll-off inter-island ferries for all models of manually operated ground vehicles. The paper also describes facilitation of unavoidable interfaces by innovative sub-systems.

Thermal conductivity of III-V semiconductor superlattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mei, S., E-mail: song.mei@wisc.edu; Knezevic, I., E-mail: irena.knezevic@wisc.edu

2015-11-07

This paper presents a semiclassical model for the anisotropic thermal transport in III-V semiconductor superlattices (SLs). An effective interface rms roughness is the only adjustable parameter. Thermal transport inside a layer is described by the Boltzmann transport equation in the relaxation time approximation and is affected by the relevant scattering mechanisms (three-phonon, mass-difference, and dopant and electron scattering of phonons), as well as by diffuse scattering from the interfaces captured via an effective interface scattering rate. The in-plane thermal conductivity is obtained from the layer conductivities connected in parallel. The cross-plane thermal conductivity is calculated from the layer thermal conductivitiesmore » in series with one another and with thermal boundary resistances (TBRs) associated with each interface; the TBRs dominate cross-plane transport. The TBR of each interface is calculated from the transmission coefficient obtained by interpolating between the acoustic mismatch model (AMM) and the diffuse mismatch model (DMM), where the weight of the AMM transmission coefficient is the same wavelength-dependent specularity parameter related to the effective interface rms roughness that is commonly used to describe diffuse interface scattering. The model is applied to multiple III-arsenide superlattices, and the results are in very good agreement with experimental findings. The method is both simple and accurate, easy to implement, and applicable to complicated SL systems, such as the active regions of quantum cascade lasers. It is also valid for other SL material systems with high-quality interfaces and predominantly incoherent phonon transport.« less

Kinematics of center of mass and center of pressure predict friction requirement at shoe-floor interface during walking.

PubMed

Yamaguchi, Takeshi; Yano, Masaru; Onodera, Hiroshi; Hokkirigawa, Kazuo

2013-06-01

We aimed to determine whether inclination angles of the line connecting the whole body center of mass (COM) to the center of pressure (COP) (COM-COP angle) help predict the required coefficient of friction (RCOF) in young adult males during the weight acceptance and push-off phases in transient movements such as turning, gait termination and initiation, and steady-state movements such as straight walking. Seventeen healthy young adult males were asked to (1) walk in a straight line, (2) turn 60° with either foot (step and spin turns), and (3) initiate and terminate walking on a dry level floor. Peak absolute values of the ratio between resultant horizontal and vertical ground reaction forces during the weight acceptance and push-off phases (RCOFh and RCOFt, respectively) were calculated. COM-COP angles θh and θt at the instant of RCOFh and RCOFt, respectively, were also calculated. Bivariate regression analysis demonstrated that the |θh| and |θt| tangents were significant predictors of RCOFh (R = 0.878; R(2) = 0.770; p<0.001) and RCOFt (R = 0.918; R(2) = 0.843; p<0.001), respectively. The results suggest that COM and COP kinematics (i.e., the COM-COP angle) serve as a predictor of friction requirement during the weight acceptance and push-off phases in steady-state movements such as straight walking and transient movements such as turning as well as gait termination and initiation. Copyright © 2012 Elsevier B.V. All rights reserved.

Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Chongze; Huang, Jingsong; Sumpter, Bobby G.

2017-10-27

Density functional theory calculations are used to explore hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare with corresponding Zr(B,C,N) Hagg-like face-centered cubic rocksalt (B1) phases. While all predicted compounds are mechanically stable according to the Born-Huang criteria, only HX Zr(C,N) are found dynamically stable from ab initio molecular dynamics simulations and lattice dynamics calculations. HX ZrN emerges as a candidate structure with ground state energy, elastic constants, and extrinsic mechanical parameters comparable with those of B1 ZrN. Ab initio band structure and semi-classical Boltzmann transport calculations predict a metallic character and a monotonic increase in electrical conductivity with the numbermore » of valence electrons. Electronic structure calculations indicate that the HX phases gain their stability and mechanical attributes by Zr d- non-metal p hybridization and by broadening of Zr d bands. Furthermore, it is shown that the HX ZrN phase provides a low-energy coherent interface model for connecting B1 ZrN domains, with significant energetic advantage over an atomistic interface model derived from high resolution transmission electron microscopy images. The ab initio characterizations provided herein should aid the experimental identification of non-Hagg-like hard phases. Furthermore, the results can also enrich the variety of crystalline phases potentially available for designing coherent interfaces in superhard nanostructured materials and in materials with multilayer characteristics.« less

Students' Reaction to WebCT: Implications for Designing On-Line Learning Environments

ERIC Educational Resources Information Center

Osman, Mohamed Eltahir

2005-01-01

There is a growing number of web-based and web-assisted course development tools and products that can be used to create on-line learning environment. The utility of these products, however, varies greatly depending on their feasibility, prerequisite infrastructure, technical features, interface, and course development and management tools. WebCT…

Contact lines on silicone elastomers promote contamination

NASA Astrophysics Data System (ADS)

Hourlier-Fargette, Aurelie; Antkowiak, Arnaud; Neukirch, Sebastien

2017-11-01

Silicone elastomers are used in contact with aqueous liquids in a large range of applications. Due to numerous advantages such as its flexibility, optical transparency, or gas permeability, polydimethylsiloxane is widely spread in rapid prototyping for microfluidics or elastocapillarity experiments. However, silicone elastomers are known to contain a small fraction of uncrosslinked low-molecular-weight oligomers, the effects of which are not completely understood. We show that in various setups involving an air-water-silicone elastomer contact line, a capillarity-induced extraction of uncrosslinked oligomers occurs, leading to a contamination of water-air interfaces. We investigate the case of a static air-water-PDMS contact line, before focusing on moving contact lines. A water droplet sliding down on a PDMS inclined plane or an air bubble rising on an immersed PDMS plane exhibits two successive speed regimes: the second regime is reached only when a monolayer of oligomers completely covers the water-air interface. These experiments involve processes occurring at the polymer network scale that have significant macroscopic consequences, and therefore provide a simple test to evaluate the presence of uncrosslinked oligomers in an elastomer sample.

Analytical Tools Interface for Landscape Assessments (ATtILA) for landscape metrics

EPA Pesticide Factsheets

ATtILA is easy to use ArcView extension that calculates many commonly used landscape metrics. By providing an intuitive interface, the extension provides the ability to generate landscape metrics to a wide audience regardless of their GIS knowledge level.

Turbo-Satori: a neurofeedback and brain-computer interface toolbox for real-time functional near-infrared spectroscopy.

PubMed

Lührs, Michael; Goebel, Rainer

2017-10-01

Turbo-Satori is a neurofeedback and brain-computer interface (BCI) toolbox for real-time functional near-infrared spectroscopy (fNIRS). It incorporates multiple pipelines from real-time preprocessing and analysis to neurofeedback and BCI applications. The toolbox is designed with a focus in usability, enabling a fast setup and execution of real-time experiments. Turbo-Satori uses an incremental recursive least-squares procedure for real-time general linear model calculation and support vector machine classifiers for advanced BCI applications. It communicates directly with common NIRx fNIRS hardware and was tested extensively ensuring that the calculations can be performed in real time without a significant change in calculation times for all sampling intervals during ongoing experiments of up to 6 h of recording. Enabling immediate access to advanced processing features also allows the use of this toolbox for students and nonexperts in the field of fNIRS data acquisition and processing. Flexible network interfaces allow third party stimulus applications to access the processed data and calculated statistics in real time so that this information can be easily incorporated in neurofeedback or BCI presentations.

Chemical Transformation System: Cloud Based ...

EPA Pesticide Factsheets

Integrated Environmental Modeling (IEM) systems that account for the fate/transport of organics frequently require physicochemical properties as well as transformation products. A myriad of chemical property databases exist but these can be difficult to access and often do not contain the proprietary chemicals that environmental regulators must consider. We are building the Chemical Transformation System (CTS) to facilitate model parameterization and analysis. CTS integrates a number of physicochemical property calculators into the system including EPI Suite, SPARC, TEST and ChemAxon. The calculators are heterogeneous in their scientific methodologies, technology implementations and deployment stacks. CTS also includes a chemical transformation processing engine that has been loaded with reaction libraries for human biotransformation, abiotic reduction and abiotic hydrolysis. CTS implements a common interface for the disparate calculators accepting molecular identifiers (SMILES, IUPAC, CAS#, user-drawn molecule) before submission for processing. To make the system as accessible as possible and provide a consistent programmatic interface, we wrapped the calculators in a standardized RESTful Application Programming Interface (API) which makes it capable of servicing a much broader spectrum of clients without constraints to interoperability such as operating system or programming language. CTS is hosted in a shared cloud environment, the Quantitative Environmental

Comparing Ultraviolet Spectra Against Calculations: First Results

NASA Technical Reports Server (NTRS)

Peterson, Ruth C.

2003-01-01

The five-year goal of this effort is to calculate high fidelity mid-UV spectra for individual stars and stellar systems for a wide range of ages, abundances, and abundance ratios. In this first year, the emphasis was placed on revising the list of atomic line parameters used to calculate mid-UV spectra. First, new identifications of atomic lines and measurements of their transition probabilities were obtained for lines of the first and second ionization stages of iron-peak elements. Second, observed mid-UV and optical spectra for standard stars were re-analyzed and compared to new calculations, to refine the determination of transition probabilities and to estimate the identity of lines still missing from the laboratory lists. As evidenced by the figures, a dramatic improvement has resulted in the reproduction of the spectra of standard stars by the calculations.

The Chandra Source Catalog: Storage and Interfaces

NASA Astrophysics Data System (ADS)

van Stone, David; Harbo, Peter N.; Tibbetts, Michael S.; Zografou, Panagoula; Evans, Ian N.; Primini, Francis A.; Glotfelty, Kenny J.; Anderson, Craig S.; Bonaventura, Nina R.; Chen, Judy C.; Davis, John E.; Doe, Stephen M.; Evans, Janet D.; Fabbiano, Giuseppina; Galle, Elizabeth C.; Gibbs, Danny G., II; Grier, John D.; Hain, Roger; Hall, Diane M.; He, Xiang Qun (Helen); Houck, John C.; Karovska, Margarita; Kashyap, Vinay L.; Lauer, Jennifer; McCollough, Michael L.; McDowell, Jonathan C.; Miller, Joseph B.; Mitschang, Arik W.; Morgan, Douglas L.; Mossman, Amy E.; Nichols, Joy S.; Nowak, Michael A.; Plummer, David A.; Refsdal, Brian L.; Rots, Arnold H.; Siemiginowska, Aneta L.; Sundheim, Beth A.; Winkelman, Sherry L.

2009-09-01

The Chandra Source Catalog (CSC) is part of the Chandra Data Archive (CDA) at the Chandra X-ray Center. The catalog contains source properties and associated data objects such as images, spectra, and lightcurves. The source properties are stored in relational databases and the data objects are stored in files with their metadata stored in databases. The CDA supports different versions of the catalog: multiple fixed release versions and a live database version. There are several interfaces to the catalog: CSCview, a graphical interface for building and submitting queries and for retrieving data objects; a command-line interface for property and source searches using ADQL; and VO-compliant services discoverable though the VO registry. This poster describes the structure of the catalog and provides an overview of the interfaces.

Snap-in of particles at curved liquid interfaces

NASA Astrophysics Data System (ADS)

Li, Chao; Moradiafrapoli, Momene; Marston, Jeremy

2016-11-01

The contact of particles with liquid interfaces constitutes the first stage in the formation of a particle-laden interface, the so-called "snap-in effect". Here, we report on an experimental study using high-speed video to directly visualize the snap-in process and the approach to the equilibrium state of a particle at a curved liquid interface (i.e. droplet surface). We image the evolution of the contact line, which is found to follow a power-law scaling in time, and the dynamic contact angle during the snap-in. Both hydrophilic and hydrophobic particles are explored and we match the lift-off stage of the particles with a simple force balance. We also explore some multi-particle experiments, eluding to the dynamics of particle-laden interface formation.

Thermal conductance at atomically clean and disordered silicon/aluminum interfaces: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Ih Choi, Woon; Kim, Kwiseon; Narumanchi, Sreekant

2012-09-01

Thermal resistance between layers impedes effective heat dissipation in electronics packaging applications. Thermal conductance for clean and disordered interfaces between silicon (Si) and aluminum (Al) was computed using realistic Si/Al interfaces and classical molecular dynamics with the modified embedded atom method potential. These realistic interfaces, which include atomically clean as well as disordered interfaces, were obtained using density functional theory. At 300 K, the magnitude of interfacial conductance due to phonon-phonon scattering obtained from the classical molecular dynamics simulations was approximately five times higher than the conductance obtained using analytical elastic diffuse mismatch models. Interfacial disorder reduced the thermal conductance due to increased phonon scattering with respect to the atomically clean interface. Also, the interfacial conductance, due to electron-phonon scattering at the interface, was greater than the conductance due to phonon-phonon scattering. This indicates that phonon-phonon scattering is the bottleneck for interfacial transport at the semiconductor/metal interfaces. The molecular dynamics modeling predictions for interfacial thermal conductance for a 5-nm disordered interface between Si/Al were in-line with recent experimental data in the literature.

Seeing High Velocity Clouds and Turbulent Mixing Layers in the Ultraviolet: Predictions from Hydrodynamic Simulations

NASA Astrophysics Data System (ADS)

Shelton, Robin L.

2018-06-01

High velocity clouds (HVCs) and turbulent mixing layers (TMLs) emit light across a wide range of wavelengths. In order to aid in the detection of their ultraviolet emission, we predict the UV emission line intensities emitted by C II, C III, C IV, N II, N III, N IV, N V, O III, O IV, O V, O VI, Si II, Si III, and Si IV in a variety of simulated HVCs and TMLs. These predictions are based on detailed hydrodynamic simulations made with the FLASH code and employing non-equilibrium ionization calculations for carbon, nitrogen, oxygen, and silicon. The results are compared with FUSE and SPEAR/FIMS observations and with predictions from other models of hot/cool interfaces. We also present methods for scaling the results so that they can be applied to more or less dense environments.

Auto-tuning system for NMR probe with LabView

NASA Astrophysics Data System (ADS)

Quen, Carmen; Mateo, Olivia; Bernal, Oscar

2013-03-01

Typical manual NMR-tuning method is not suitable for broadband spectra spanning several megahertz linewidths. Among the main problems encountered during manual tuning are pulse-power reproducibility, baselines, and transmission line reflections, to name a few. We present a design of an auto-tuning system using graphic programming language, LabVIEW, to minimize these problems. The program is designed to analyze the detected power signal of an antenna near the NMR probe and use this analysis to automatically tune the sample coil to match the impedance of the spectrometer (50 Ω). The tuning capacitors of the probe are controlled by a stepper motor through a LabVIEW/computer interface. Our program calculates the area of the power signal as an indicator to control the motor so disconnecting the coil to tune it through a network analyzer is unnecessary. Work supported by NSF-DMR 1105380

Auto-tuning for NMR probe using LabVIEW

NASA Astrophysics Data System (ADS)

Quen, Carmen; Pham, Stephanie; Bernal, Oscar

2014-03-01

Typical manual NMR-tuning method is not suitable for broadband spectra spanning several megahertz linewidths. Among the main problems encountered during manual tuning are pulse-power reproducibility, baselines, and transmission line reflections, to name a few. We present a design of an auto-tuning system using graphic programming language, LabVIEW, to minimize these problems. The program uses a simplified model of the NMR probe conditions near perfect tuning to mimic the tuning process and predict the position of the capacitor shafts needed to achieve the desirable impedance. The tuning capacitors of the probe are controlled by stepper motors through a LabVIEW/computer interface. Our program calculates the effective capacitance needed to tune the probe and provides controlling parameters to advance the motors in the right direction. The impedance reading of a network analyzer can be used to correct the model parameters in real time for feedback control.

Real-time control of focused ultrasound heating based on rapid MR thermometry.

PubMed

Vimeux, F C; De Zwart, J A; Palussiére, J; Fawaz, R; Delalande, C; Canioni, P; Grenier, N; Moonen, C T

1999-03-01

Real-time control of the heating procedure is essential for hyperthermia applications of focused ultrasound (FUS). The objective of this study is to demonstrate the feasibility of MRI-controlled FUS. An automatic control system was developed using a dedicated interface between the MR system control computer and the FUS wave generator. Two algorithms were used to regulate FUS power to maintain the focal point temperature at a desired level. Automatic control of FUS power level was demonstrated ex vivo at three target temperature levels (increase of 5 degrees C, 10 degrees C, and 30 degrees C above room temperature) during 30-minute hyperthermic periods. Preliminary in vivo results on rat leg muscle confirm that necrosis estimate, calculated on-line during FUS sonication, allows prediction of tissue damage. CONCLUSIONS. The feasibility of fully automatic FUS control based on MRI thermometry has been demonstrated.

System Architecture For High Speed Sorting Of Potatoes

NASA Astrophysics Data System (ADS)

Marchant, J. A.; Onyango, C. M.; Street, M. J.

1989-03-01

This paper illustrates an industrial application of vision processing in which potatoes are sorted according to their size and shape at speeds of up to 40 objects per second. The result is a multi-processing approach built around the VME bus. A hardware unit has been designed and constructed to encode the boundary of the potatoes, to reducing the amount of data to be processed. A master 68000 processor is used to control this unit and to handle data transfers along the bus. Boundary data is passed to one of three 68010 slave processors each responsible for a line of potatoes across a conveyor belt. The slave processors calculate attributes such as shape, size and estimated weight of each potato and the master processor uses this data to operate the sorting mechanism. The system has been interfaced with a commercial grading machine and performance trials are now in progress.

Flow measurements in sewers based on image analysis: automatic flow velocity algorithm.

PubMed

Jeanbourquin, D; Sage, D; Nguyen, L; Schaeli, B; Kayal, S; Barry, D A; Rossi, L

2011-01-01

Discharges of combined sewer overflows (CSOs) and stormwater are recognized as an important source of environmental contamination. However, the harsh sewer environment and particular hydraulic conditions during rain events reduce the reliability of traditional flow measurement probes. An in situ system for sewer water flow monitoring based on video images was evaluated. Algorithms to determine water velocities were developed based on image-processing techniques. The image-based water velocity algorithm identifies surface features and measures their positions with respect to real world coordinates. A web-based user interface and a three-tier system architecture enable remote configuration of the cameras and the image-processing algorithms in order to calculate automatically flow velocity on-line. Results of investigations conducted in a CSO are presented. The system was found to measure reliably water velocities, thereby providing the means to understand particular hydraulic behaviors.

Performance of Saga-University Beamline with Planer Undulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Azuma, J.; Takahashi, K.; Kamada, M.

2010-06-23

A planer undulator consisted of 24 periods of an 85-mm length has been installed in a 2.7-m straight section of the SAGA-LS, in order to provide brilliant soft x-rays for advanced researches on nano-surfaces and interfaces at the Saga-university beamline BL13. The photon flux of 2x10{sup 11} photons/100 mA was obtained at 133 eV, and the available photon energy was beyond 800 eV using higher harmonics. The achieved resolving power of the varied-line-spacing (VLS) monochromator system was 8,670 at 130 eV with slits of 15 um. This agrees very well with the value of 8,790 expected from the ray-tracing calculation.more » The details in the performance tests will be reported, indicating the high performance of the beamline BL13 for photoelectron spectroscopy in the soft x-ray region.« less

A phase field dislocation dynamics model for a bicrystal interface system: An investigation into dislocation slip transmission across cube-on-cube interfaces

DOE PAGES

Zeng, Y.; Hunter, A.; Beyerlein, I. J.; ...

2015-09-14

In this study, we present a phase field dislocation dynamics formulation designed to treat a system comprised of two materials differing in moduli and lattice parameters that meet at a common interface. We apply the model to calculate the critical stress τ crit required to transmit a perfect dislocation across the bimaterial interface with a cube-on-cube orientation relationship. The calculation of τ crit accounts for the effects of: 1) the lattice mismatch (misfit or coherency stresses), 2) the elastic moduli mismatch (Koehler forces or image stresses), and 3) the formation of the residual dislocation in the interface. Our results showmore » that the value of τ crit associated with the transmission of a dislocation from material 1 to material 2 is not the same as that from material 2 to material 1. Dislocation transmission from the material with the lower shear modulus and larger lattice parameter tends to be easier than the reverse and this apparent asymmetry in τ crit generally increases with increases in either lattice or moduli mismatch or both. In efforts to clarify the roles of lattice and moduli mismatch, we construct an analytical model for τcrit based on the formation energy of the residual dislocation. We show that path dependence in this energetic barrier can explain the asymmetry seen in the calculated τ crit values.« less

The Binding Database: data management and interface design.

PubMed

Chen, Xi; Lin, Yuhmei; Liu, Ming; Gilson, Michael K

2002-01-01

The large and growing body of experimental data on biomolecular binding is of enormous value in developing a deeper understanding of molecular biology, in developing new therapeutics, and in various molecular design applications. However, most of these data are found only in the published literature and are therefore difficult to access and use. No existing public database has focused on measured binding affinities and has provided query capabilities that include chemical structure and sequence homology searches. We have created Binding DataBase (BindingDB), a public, web-accessible database of measured binding affinities. BindingDB is based upon a relational data specification for describing binding measurements via Isothermal Titration Calorimetry (ITC) and enzyme inhibition. A corresponding XML Document Type Definition (DTD) is used to create and parse intermediate files during the on-line deposition process and will also be used for data interchange, including collection of data from other sources. The on-line query interface, which is constructed with Java Servlet technology, supports standard SQL queries as well as searches for molecules by chemical structure and sequence homology. The on-line deposition interface uses Java Server Pages and JavaBean objects to generate dynamic HTML and to store intermediate results. The resulting data resource provides a range of functionality with brisk response-times, and lends itself well to continued development and enhancement.

Advanced RF Sources Based on Novel Nonlinear Transmission Lines

DTIC Science & Technology

2015-01-26

microwave (HPM) sources. It is also critical to thin film devices and integrated circuits, carbon nanotube based cathodes and interconnects, field emitters ... line model (TLM) in Fig. 6b. Our model is compared with TLM, shown in Fig. 7a. When the interface resistance rc is small, TLM becomes inaccurate...due to current crowding. Fig. 6. (a) Electrical contact including specific interfacial resistivity ρc, and (b) its transmission line model

The Voronoi Implicit Interface Method for computing multiphase physics

PubMed Central

Saye, Robert I.; Sethian, James A.

2011-01-01

We introduce a numerical framework, the Voronoi Implicit Interface Method for tracking multiple interacting and evolving regions (phases) whose motion is determined by complex physics (fluids, mechanics, elasticity, etc.), intricate jump conditions, internal constraints, and boundary conditions. The method works in two and three dimensions, handles tens of thousands of interfaces and separate phases, and easily and automatically handles multiple junctions, triple points, and quadruple points in two dimensions, as well as triple lines, etc., in higher dimensions. Topological changes occur naturally, with no surgery required. The method is first-order accurate at junction points/lines, and of arbitrarily high-order accuracy away from such degeneracies. The method uses a single function to describe all phases simultaneously, represented on a fixed Eulerian mesh. We test the method’s accuracy through convergence tests, and demonstrate its applications to geometric flows, accurate prediction of von Neumann’s law for multiphase curvature flow, and robustness under complex fluid flow with surface tension and large shearing forces. PMID:22106269

The Voronoi Implicit Interface Method for computing multiphase physics.

PubMed

Saye, Robert I; Sethian, James A

2011-12-06

We introduce a numerical framework, the Voronoi Implicit Interface Method for tracking multiple interacting and evolving regions (phases) whose motion is determined by complex physics (fluids, mechanics, elasticity, etc.), intricate jump conditions, internal constraints, and boundary conditions. The method works in two and three dimensions, handles tens of thousands of interfaces and separate phases, and easily and automatically handles multiple junctions, triple points, and quadruple points in two dimensions, as well as triple lines, etc., in higher dimensions. Topological changes occur naturally, with no surgery required. The method is first-order accurate at junction points/lines, and of arbitrarily high-order accuracy away from such degeneracies. The method uses a single function to describe all phases simultaneously, represented on a fixed Eulerian mesh. We test the method's accuracy through convergence tests, and demonstrate its applications to geometric flows, accurate prediction of von Neumann's law for multiphase curvature flow, and robustness under complex fluid flow with surface tension and large shearing forces.

The Voronoi Implicit Interface Method for computing multiphase physics

DOE PAGES

Saye, Robert I.; Sethian, James A.

2011-11-21

In this paper, we introduce a numerical framework, the Voronoi Implicit Interface Method for tracking multiple interacting and evolving regions (phases) whose motion is determined by complex physics (fluids, mechanics, elasticity, etc.), intricate jump conditions, internal constraints, and boundary conditions. The method works in two and three dimensions, handles tens of thousands of interfaces and separate phases, and easily and automatically handles multiple junctions, triple points, and quadruple points in two dimensions, as well as triple lines, etc., in higher dimensions. Topological changes occur naturally, with no surgery required. The method is first-order accurate at junction points/lines, and of arbitrarilymore » high-order accuracy away from such degeneracies. The method uses a single function to describe all phases simultaneously, represented on a fixed Eulerian mesh. Finally, we test the method’s accuracy through convergence tests, and demonstrate its applications to geometric flows, accurate prediction of von Neumann’s law for multiphase curvature flow, and robustness under complex fluid flow with surface tension and large shearing forces.« less

On the equilibrium contact angle of sessile liquid drops from molecular dynamics simulations.

PubMed

Ravipati, Srikanth; Aymard, Benjamin; Kalliadasis, Serafim; Galindo, Amparo

2018-04-28

We present a new methodology to estimate the contact angles of sessile drops from molecular simulations by using the Gaussian convolution method of Willard and Chandler [J. Phys. Chem. B 114, 1954-1958 (2010)] to calculate the coarse-grained density from atomic coordinates. The iso-density contour with average coarse-grained density value equal to half of the bulk liquid density is identified as the average liquid-vapor (LV) interface. Angles between the unit normal vectors to the average LV interface and unit normal vector to the solid surface, as a function of the distance normal to the solid surface, are calculated. The cosines of these angles are extrapolated to the three-phase contact line to estimate the sessile drop contact angle. The proposed methodology, which is relatively easy to implement, is systematically applied to three systems: (i) a Lennard-Jones (LJ) drop on a featureless LJ 9-3 surface; (ii) an SPC/E water drop on a featureless LJ 9-3 surface; and (iii) an SPC/E water drop on a graphite surface. The sessile drop contact angles estimated with our methodology for the first two systems are shown to be in good agreement with the angles predicted from Young's equation. The interfacial tensions required for this equation are computed by employing the test-area perturbation method for the corresponding planar interfaces. Our findings suggest that the widely adopted spherical-cap approximation should be used with caution, as it could take a long time for a sessile drop to relax to a spherical shape, of the order of 100 ns, especially for water molecules initiated in a lattice configuration on a solid surface. But even though a water drop can take a long time to reach the spherical shape, we find that the contact angle is well established much faster and the drop evolves toward the spherical shape following a constant-contact-angle relaxation dynamics. Making use of this observation, our methodology allows a good estimation of the sessile drop contact angle values even for moderate system sizes (with, e.g., 4000 molecules), without the need for long simulation times to reach the spherical shape.

On the equilibrium contact angle of sessile liquid drops from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Ravipati, Srikanth; Aymard, Benjamin; Kalliadasis, Serafim; Galindo, Amparo

2018-04-01

We present a new methodology to estimate the contact angles of sessile drops from molecular simulations by using the Gaussian convolution method of Willard and Chandler [J. Phys. Chem. B 114, 1954-1958 (2010)] to calculate the coarse-grained density from atomic coordinates. The iso-density contour with average coarse-grained density value equal to half of the bulk liquid density is identified as the average liquid-vapor (LV) interface. Angles between the unit normal vectors to the average LV interface and unit normal vector to the solid surface, as a function of the distance normal to the solid surface, are calculated. The cosines of these angles are extrapolated to the three-phase contact line to estimate the sessile drop contact angle. The proposed methodology, which is relatively easy to implement, is systematically applied to three systems: (i) a Lennard-Jones (LJ) drop on a featureless LJ 9-3 surface; (ii) an SPC/E water drop on a featureless LJ 9-3 surface; and (iii) an SPC/E water drop on a graphite surface. The sessile drop contact angles estimated with our methodology for the first two systems are shown to be in good agreement with the angles predicted from Young's equation. The interfacial tensions required for this equation are computed by employing the test-area perturbation method for the corresponding planar interfaces. Our findings suggest that the widely adopted spherical-cap approximation should be used with caution, as it could take a long time for a sessile drop to relax to a spherical shape, of the order of 100 ns, especially for water molecules initiated in a lattice configuration on a solid surface. But even though a water drop can take a long time to reach the spherical shape, we find that the contact angle is well established much faster and the drop evolves toward the spherical shape following a constant-contact-angle relaxation dynamics. Making use of this observation, our methodology allows a good estimation of the sessile drop contact angle values even for moderate system sizes (with, e.g., 4000 molecules), without the need for long simulation times to reach the spherical shape.

Progress on the Surface Nanobubble Story: What is in the bubble? Why does it exist?

PubMed

Peng, Hong; Birkett, Greg R; Nguyen, Anh V

2015-08-01

Interfaces between aqueous solutions and hydrophobic solid surfaces are important in various areas of science and technology. Many researchers have found that forces between hydrophobic surfaces in aqueous solution are significantly different from the classical DLVO theory. Long-range attractive forces (non-DLVO forces) are thought to be affected by nanoscopic gaseous domains at the interfaces. This is a review of the latest research on nanobubbles at hydrophobic surfaces from experimental and simulation studies. The review focusses on non-intrusive optical view of surface nanobubbles and gas enrichment on solid surfaces by imaging and force mapping. By use of these recent experimental data in conjunction with molecular simulation work, all major theories on surface nanobubble formation and stability are critically reviewed. Even though the current body of research cannot comprehensively explain all properties of surface nanobubbles observed, the fundamental understanding has been significantly improved. Line tension has been shown to be incapable of explaining the contact angle of nanobubbles. Dense gas layer theory provides a new explanation on both large contact angle and long-time stability. The high density of gas in these domains may significantly affect the gas-water interface which is in line with some observation made on bulk nanobubbles. Along this line of inquiry, experimental and simulation effort should be focussed on measuring the density within surface nanobubbles and the properties of the gas water interface which may be the key to explaining the stability of these nanobubbles. Copyright © 2014 Elsevier B.V. All rights reserved.

Line-by-line transport calculations for Jupiter entry probes. [of radiative transfer

NASA Technical Reports Server (NTRS)

Arnold, J. O.; Cooper, D. M.; Park, C.; Prakash, S. G.

1979-01-01

Line-by-line calculations of the radiative transport for a condition near peak heating for entry of the Galileo probe into the Jovian atmosphere are described. The discussion includes a thorough specification of the atomic and molecular input data used in the calculations that could be useful to others working in the field. The results show that the use of spectrally averaged cross sections for diatomic absorbers such as CO and C2 in the boundary layer can lead to an underestimation (by as much as 29%) of the spectral flux at the stagnation point. On the other hand, for the turbulent region near the cone frustum on the probe, the flow tends to be optically thin, and the spectrally averaged results commonly used in coupled radiative transport-flow field calculations are in good agreement with the present line-by-line results. It is recommended that these results be taken into account in sizing the final thickness of the Galileo's heat shield.

Noncontact evaluation for interface states by photocarrier counting

NASA Astrophysics Data System (ADS)

Furuta, Masaaki; Shimizu, Kojiro; Maeta, Takahiro; Miyashita, Moriya; Izunome, Koji; Kubota, Hiroshi

2018-03-01

We have developed a noncontact measurement method that enables in-line measurement and does not have any test element group (TEG) formation. In this method, the number of photocarriers excited from the interface states are counted which is called “photocarrier counting”, and then the energy distribution of the interface states density (D it) is evaluated by spectral light excitation. In our previous experiment, the method used was a preliminary contact measurement method at the oxide on top of the Si wafer. We developed, at this time, a D it measurement method as a noncontact measurement with a gap between the probes and the wafer. The shallow trench isolation (STI) sidewall has more localized interface states than the region under the gate electrode. We demonstrate the noncontact measurement of trapped carriers from interface states using wafers of three different crystal plane orientations. The demonstration will pave the way for evaluating STI sidewall interface states in future studies.

Requirements Document for Development of a Livermore Tomography Tools Interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seetho, I. M.

In this document, we outline an exercise performed at LLNL to evaluate the user interface deficits of a LLNL-developed CT reconstruction software package, Livermore Tomography Tools (LTT). We observe that a difficult-to-use command line interface and the lack of support functions compound to generate a bottleneck in the CT reconstruction process when input parameters to key functions are not well known. Through the exercise of systems engineering best practices, we generate key performance parameters for a LTT interface refresh, and specify a combination of back-end (“test-mode” functions) and front-end (graphical user interface visualization and command scripting tools) solutions to LTT’smore » poor user interface that aim to mitigate issues and lower costs associated with CT reconstruction using LTT. Key functional and non-functional requirements and risk mitigation strategies for the solution are outlined and discussed.« less

Lifetime and linewidth of individual quantum dots interfaced with graphene.

PubMed

Miao, Xin; Gosztola, David J; Sumant, Anirudha V; Grebel, Haim

2018-04-19

We report on luminescence lifetimes and linewidths from an array of individual quantum dots (QDs) that were either interfaced with graphene surface guides or dispersed on aluminum electrodes. The observed fluorescence quenching is consistent with screening by charge carriers. Fluorescence quenching is typically mentioned as a sign that chromophores are interfacing with a conductive surface (metal or graphene); we find that the QDs interfaced with the metal film exhibit shortened lifetime and line-broadening but not necessarily fluorescence quenching as the latter may be impacted by molecular concentration, reflectivity and conductor imperfections. We also comment on angle-dependent lifetime measurements, which we postulate depend on the specifics of the local density-of-states involved.

Capillary Assembly of Colloids: Interactions on Planar and Curved Interfaces

NASA Astrophysics Data System (ADS)

Liu, Iris B.; Sharifi-Mood, Nima; Stebe, Kathleen J.

2018-03-01

In directed assembly, small building blocks are assembled into an organized structure under the influence of guiding fields. Capillary interactions provide a versatile route for structure formation. Colloids adsorbed on fluid interfaces distort the interface, which creates an associated energy field. When neighboring distortions overlap, colloids interact to minimize interfacial area. Contact line pinning, particle shape, and surface chemistry play important roles in structure formation. Interface curvature acts like an external field; particles migrate and assemble in patterns dictated by curvature gradients. We review basic analysis and recent findings in this rapidly evolving literature. Understanding the roles of assembly is essential for tuning the mechanical, physical, and optical properties of the structure.

EPA'S ON-LINE CALCULATORS AND TRAINING COURSE

EPA Science Inventory

EPA has developed a suite of on-line calculators called "OnSite" for assessing transport of environmental contaminants int the subsurface. The calculators are available on the Internet at http://www.epa.gov/athens/onsite, and are divided into four categories: Parameter Estimate...

Interface Shape Control Using Localized Heating during Bridgman Growth

NASA Technical Reports Server (NTRS)

Volz, M. P.; Mazuruk, K.; Aggarwal, M. D.; Croll, A.

2008-01-01

Numerical calculations were performed to assess the effect of localized radial heating on the melt-crystal interface shape during vertical Bridgman growth. System parameters examined include the ampoule, melt and crystal thermal conductivities, the magnitude and width of localized heating, and the latent heat of crystallization. Concave interface shapes, typical of semiconductor systems, could be flattened or made convex with localized heating. Although localized heating caused shallower thermal gradients ahead of the interface, the magnitude of the localized heating required for convexity was less than that which resulted in a thermal inversion ahead of the interface. A convex interface shape was most readily achieved with ampoules of lower thermal conductivity. Increasing melt convection tended to flatten the interface, but the amount of radial heating required to achieve a convex interface was essentially independent of the convection intensity.

Nanoparticle motion on the surface of drying droplets

NASA Astrophysics Data System (ADS)

Zhao, Mingfei; Yong, Xin

2018-03-01

Advances in solution-based printing and surface patterning techniques for additive manufacturing demand a clear understanding of particle dynamics in drying colloidal droplets and its relationship with deposit structure. Although the evaporation-driven deposition has been studied thoroughly for the particles dispersed in the bulk of the droplet, few investigations have focused on the particles strongly adsorbed to the droplet surface. We modeled the assembly and deposition of the surface-active particles in a drying sessile droplet with a pinned contact line by the multiphase lattice Boltzmann-Brownian dynamics method. The particle trajectory and its area density profile characterize the assembly dynamics and deposition pattern development during evaporation. While the bulk-dispersed particles continuously move to the contact line, forming the typical "coffee-ring" deposit, the interface-bound particles migrate first toward the apex and then to the contact line as the droplet dries out. To understand this unexpected behavior, we resolve the droplet velocity field both in the bulk and within the interfacial region. The simulation results agree well with the analytical solution for the Stokes flow inside an evaporating droplet. At different stages of evaporation, our study reveals that the competition between the tangential surface flow and the downward motion of the evaporating liquid-vapor interface governs the dynamics of the interface-bound particles. In particular, the interface displacement contributes to the particle motion toward the droplet apex in a short phase, while the outward advective flow prevails at the late stage of drying and carries the particles to the contact line. The final deposit of the surface-adsorbed particles exhibits a density enhancement at the center, in addition to a coffee ring. Despite its small influence on the final deposit in the present study, the distinct dynamics of surface-active particles due to the interfacial confinement could offer a new route to deposition control when combined with Marangoni effects.

Development and Validation of an Interactive Liner Design and Impedance Modeling Tool

NASA Technical Reports Server (NTRS)

Howerton, Brian M.; Jones, Michael G.; Buckley, James L.

2012-01-01

The Interactive Liner Impedance Analysis and Design (ILIAD) tool is a LabVIEW-based software package used to design the composite surface impedance of a series of small-diameter quarter-wavelength resonators incorporating variable depth and sharp bends. Such structures are useful for packaging broadband acoustic liners into constrained spaces for turbofan engine noise control applications. ILIAD s graphical user interface allows the acoustic channel geometry to be drawn in the liner volume while the surface impedance and absorption coefficient calculations are updated in real-time. A one-dimensional transmission line model serves as the basis for the impedance calculation and can be applied to many liner configurations. Experimentally, tonal and broadband acoustic data were acquired in the NASA Langley Normal Incidence Tube over the frequency range of 500 to 3000 Hz at 120 and 140 dB SPL. Normalized impedance spectra were measured using the Two-Microphone Method for the various combinations of channel configurations. Comparisons between the computed and measured impedances show excellent agreement for broadband liners comprised of multiple, variable-depth channels. The software can be used to design arrays of resonators that can be packaged into complex geometries heretofore unsuitable for effective acoustic treatment.

System-of-Systems Technology-Portfolio-Analysis Tool

NASA Technical Reports Server (NTRS)

O'Neil, Daniel; Mankins, John; Feingold, Harvey; Johnson, Wayne

2012-01-01

Advanced Technology Life-cycle Analysis System (ATLAS) is a system-of-systems technology-portfolio-analysis software tool. ATLAS affords capabilities to (1) compare estimates of the mass and cost of an engineering system based on competing technological concepts; (2) estimate life-cycle costs of an outer-space-exploration architecture for a specified technology portfolio; (3) collect data on state-of-the-art and forecasted technology performance, and on operations and programs; and (4) calculate an index of the relative programmatic value of a technology portfolio. ATLAS facilitates analysis by providing a library of analytical spreadsheet models for a variety of systems. A single analyst can assemble a representation of a system of systems from the models and build a technology portfolio. Each system model estimates mass, and life-cycle costs are estimated by a common set of cost models. Other components of ATLAS include graphical-user-interface (GUI) software, algorithms for calculating the aforementioned index, a technology database, a report generator, and a form generator for creating the GUI for the system models. At the time of this reporting, ATLAS is a prototype, embodied in Microsoft Excel and several thousand lines of Visual Basic for Applications that run on both Windows and Macintosh computers.

Element Load Data Processor (ELDAP) Users Manual

NASA Technical Reports Server (NTRS)

Ramsey, John K., Jr.; Ramsey, John K., Sr.

2015-01-01

Often, the shear and tensile forces and moments are extracted from finite element analyses to be used in off-line calculations for evaluating the integrity of structural connections involving bolts, rivets, and welds. Usually the maximum forces and moments are desired for use in the calculations. In situations where there are numerous structural connections of interest for numerous load cases, the effort in finding the true maximum force and/or moment combinations among all fasteners and welds and load cases becomes difficult. The Element Load Data Processor (ELDAP) software described herein makes this effort manageable. This software eliminates the possibility of overlooking the worst-case forces and moments that could result in erroneous positive margins of safety and/or selecting inconsistent combinations of forces and moments resulting in false negative margins of safety. In addition to forces and moments, any scalar quantity output in a PATRAN report file may be evaluated with this software. This software was originally written to fill an urgent need during the structural analysis of the Ares I-X Interstage segment. As such, this software was coded in a straightforward manner with no effort made to optimize or minimize code or to develop a graphical user interface.

Simulation of the wastewater temperature in sewers with TEMPEST.

PubMed

Dürrenmatt, David J; Wanner, Oskar

2008-01-01

TEMPEST is a new interactive simulation program for the estimation of the wastewater temperature in sewers. Intuitive graphical user interfaces assist the user in managing data, performing calculations and plotting results. The program calculates the dynamics and longitudinal spatial profiles of the wastewater temperature in sewer lines. Interactions between wastewater, sewer air and surrounding soil are modeled in TEMPEST by mass balance equations, rate expressions found in the literature and a new empirical model of the airflow in the sewer. TEMPEST was developed as a tool which can be applied in practice, i.e., it requires as few input data as possible. These data include the upstream wastewater discharge and temperature, geometric and hydraulic parameters of the sewer, material properties of the sewer pipe and surrounding soil, ambient conditions, and estimates of the capacity of openings for air exchange between sewer and environment. Based on a case study it is shown how TEMPEST can be applied to estimate the decrease of the downstream wastewater temperature caused by heat recovery from the sewer. Because the efficiency of nitrification strongly depends on the wastewater temperature, this application is of practical relevance for situations in which the sewer ends at a nitrifying wastewater treatment plant.

A table of semiempirical gf values. Part 2. Wavelengths: 272. 3395 nm to 599. 3892 nm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kurucz, R.L.; Peytremann, E.

1975-02-14

The gf values for 265,587 atomic lines selectedfrom the line data used to calculate line blanketed model atmospheres are tabulated. These data are especially useful for line identification and spectral synthesis in solar and stellar spectra. The gf values are calculated semiempirically by using scaled Thomas--Fermi--Dirac radial wave functions and eigenvectors found through least-squares fits to observed energy levels. Included in the calculation are the first five or six stages of ionization for sequences up through nickel. Published gf values are included for elements heavier than nickel. The tabulation is restricted to lines with wavelengths less than 10 micrometers. (auth)

Computational Studies of [Bmim][PF6]/n-Alcohol Interfaces with Many-Body Potentials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, Tsun-Mei; Dang, Liem X.

2014-09-04

In this paper, we present the results from molecular-dynamics simulations of the equilibrium properties of liquid/liquid interfaces of room temperature ionic liquid [bmim][PF6] and simple alcohols (i.e., methanol, 1-butanol, and 1-hexanol) at room temperature. Polarizable potential models are employed to describe the interactions among species. Results from our simulations show stable interfaces between the ionic liquid and n-alcohols, and we found that the interfacial widths decrease from methanol to 1-butanol systems, and then increase for 1-hexanol interfaces. Angular distribution analysis reveals that the interface induces a strong orientational order of [bmim] and n-alcohol molecules near the interface, with [bmim] extendingmore » its butyl group into the alcohol phase while the alcohol has the OH group pointing into the ion liquid region, which is consistent with the recent sum-frequency-generation experiments. We found the interface to have a significant influence on the dynamics of ionic liquids and n-alcohols. The orientational autocorrelation functions illustrate that [bmim] rotate more freely near the interface than in the bulk, while the rotation of n-alcohol is hindered at the interface. Additionally, the time scale associated with the diffusion along the interfacial direction is found to be faster for [bmim] but slowed down for n-alcohols approaching the interface. We also calculate the dipole moment of n-alcohols as a function of the distance normal to the interface. We found that, even though methanol and 1-butanol have different dipole moments in bulk phase, they reach a similar value at the interface. This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Pacific Northwest National Laboratory is a multiprogram national laboratory operated for the Department of Energy by Battelle. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.« less

Using the Graphing Calculator--in Two-Dimensional Motion Plots.

ERIC Educational Resources Information Center

Brueningsen, Chris; Bower, William

1995-01-01

Presents a series of simple activities involving generalized two-dimensional motion topics to prepare students to study projectile motion. Uses a pair of motion detectors, each connected to a calculator-based-laboratory (CBL) unit interfaced with a standard graphics calculator, to explore two-dimensional motion. (JRH)

Atomic Structure of Interface States in Silicon Heterojunction Solar Cells

NASA Astrophysics Data System (ADS)

George, B. M.; Behrends, J.; Schnegg, A.; Schulze, T. F.; Fehr, M.; Korte, L.; Rech, B.; Lips, K.; Rohrmüller, M.; Rauls, E.; Schmidt, W. G.; Gerstmann, U.

2013-03-01

Combining orientation dependent electrically detected magnetic resonance and g tensor calculations based on density functional theory we assign microscopic structures to paramagnetic states involved in spin-dependent recombination at the interface of hydrogenated amorphous silicon crystalline silicon (a-Si:H/c-Si) heterojunction solar cells. We find that (i) the interface exhibits microscopic roughness, (ii) the electronic structure of the interface defects is mainly determined by c-Si, (iii) we identify the microscopic origin of the conduction band tail state in the a-Si:H layer, and (iv) present a detailed recombination mechanism.

Horizontal shear wave scattering from a nonwelded interface observed by magnetic resonance elastography

NASA Astrophysics Data System (ADS)

Papazoglou, S.; Hamhaber, U.; Braun, J.; Sack, I.

2007-02-01

A method based on magnetic resonance elastography is presented that allows measuring the weldedness of interfaces between soft tissue layers. The technique exploits the dependence of shear wave scattering at elastic interfaces on the frequency of vibration. Experiments were performed on gel phantoms including differently welded interfaces. Plane wave excitation parallel to the planar interface with corresponding motion sensitization enabled the observation of only shear-horizontal (SH) wave scattering. Spatio-temporal filtering was applied to calculate scattering coefficients from the amplitudes of the incident, transmitted and reflected SH-waves in the vicinity of the interface. The results illustrate that acoustic wave scattering in soft tissues is largely dependent on the connectivity of interfaces, which is potentially interesting for imaging tissue mechanics in medicine and biology.

An Novel Continuation Power Flow Method Based on Line Voltage Stability Index

NASA Astrophysics Data System (ADS)

Zhou, Jianfang; He, Yuqing; He, Hongbin; Jiang, Zhuohan

2018-01-01

An novel continuation power flow method based on line voltage stability index is proposed in this paper. Line voltage stability index is used to determine the selection of parameterized lines, and constantly updated with the change of load parameterized lines. The calculation stages of the continuation power flow decided by the angle changes of the prediction of development trend equation direction vector are proposed in this paper. And, an adaptive step length control strategy is used to calculate the next prediction direction and value according to different calculation stages. The proposed method is applied clear physical concept, and the high computing speed, also considering the local characteristics of voltage instability which can reflect the weak nodes and weak area in a power system. Due to more fully to calculate the PV curves, the proposed method has certain advantages on analysing the voltage stability margin to large-scale power grid.

Cinfony – combining Open Source cheminformatics toolkits behind a common interface

PubMed Central

O'Boyle, Noel M; Hutchison, Geoffrey R

2008-01-01

Background Open Source cheminformatics toolkits such as OpenBabel, the CDK and the RDKit share the same core functionality but support different sets of file formats and forcefields, and calculate different fingerprints and descriptors. Despite their complementary features, using these toolkits in the same program is difficult as they are implemented in different languages (C++ versus Java), have different underlying chemical models and have different application programming interfaces (APIs). Results We describe Cinfony, a Python module that presents a common interface to all three of these toolkits, allowing the user to easily combine methods and results from any of the toolkits. In general, the run time of the Cinfony modules is almost as fast as accessing the underlying toolkits directly from C++ or Java, but Cinfony makes it much easier to carry out common tasks in cheminformatics such as reading file formats and calculating descriptors. Conclusion By providing a simplified interface and improving interoperability, Cinfony makes it easy to combine complementary features of OpenBabel, the CDK and the RDKit. PMID:19055766

Interface enhancement of glass fiber reinforced vinyl ester composites with flame-synthesized carbon nanotubes and its enhancing mechanism.

PubMed

Liao, Lingmin; Wang, Xiao; Fang, Pengfei; Liew, Kim Meow; Pan, Chunxu

2011-02-01

Interface enhancement with carbon nanotubes (CNTs) provides a promising approach for improving shock strength and toughness of glass fiber reinforced plastic (GFRP) composites. The effects of incorporating flame-synthesized CNTs (F-CNTs) into GFRP were studied, including on hand lay-up preparation, microstructural characterization, mechanical properties, fracture morphologies, and theoretical calculation. The experimental results showed that: (1) the impact strength of the GFRP modified by F-CNTs increased by more than 15% over that of the GFRP modified by CNTs from chemical vapor deposition; and (2) with the F-CNT enhancement, no interfacial debonding was observed at the interface between the fiber and resin matrix on the GFRP fracture surface, which indicated strong adhesive strength between them. The theoretical calculation revealed that the intrinsic characteristics of the F-CNTs, including lower crystallinity with a large number of defects and chemical functional groups on the surface, promoted their surface activity and dispersibility at the interface, which improved the interfacial bond strength of GFRP.

Numerical Modeling of Fluid Flow, Heat Transfer and Arc-Melt Interaction in Tungsten Inert Gas Welding

NASA Astrophysics Data System (ADS)

Li, Linmin; Li, Baokuan; Liu, Lichao; Motoyama, Yuichi

2017-04-01

The present work develops a multi-region dynamic coupling model for fluid flow, heat transfer and arc-melt interaction in tungsten inert gas (TIG) welding using the dynamic mesh technique. The arc-weld pool unified model is developed on basis of magnetohydrodynamic (MHD) equations and the interface is tracked using the dynamic mesh method. The numerical model for arc is firstly validated by comparing the calculated temperature profiles and essential results with the former experimental data. For weld pool convection solution, the drag, Marangoni, buoyancy and electromagnetic forces are separately validated, and then taken into account. Moreover, the model considering interface deformation is adopted in a stationary TIG welding process with SUS304 stainless steel and the effect of interface deformation is investigated. The depression of weld pool center and the lifting of pool periphery are both predicted. The results show that the weld pool shape calculated with considering the interface deformation is more accurate.

Interaction of monovalent ions with the water liquid-vapor interface - A molecular dynamics study

NASA Technical Reports Server (NTRS)

Wilson, Michael A.; Pohorille, Andrew

1991-01-01

Results of molecular dynamics calculations are presented for a series of ions at infinite dilution near the water liquid-vapor interface. The free energies of ion transfer from the bulk to the interface are discussed, as are the accompanying changes of water structure at the surface and ion mobilities as a function of their proximity to the interface. It is shown that simple dielectric models do not provide an accurate description of ions at the water surface. The results of the study should be useful in the development of better models incorporating the shape and molecular structure of the interface.

Influence of tool shape on lattice rearrangement under loading conditions reproducing friction stir welding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Konovalenko, Ivan S., E-mail: ivkon@ispms.tsc.ru; Konovalenko, Igor S., E-mail: igkon@ispms.tsc.ru; National Research Tomsk Polytechnic University, Tomsk, 634050

2015-10-27

Metal behavior under loading conditions that reproduce friction stir welding was studied on the atomic scale. Calculations were conducted based on molecular dynamics simulation with potentials calculated within the embedded atom method. The loading of the interface between two crystallites, whose structure corresponded to aluminum alloy 2024, was simulated by the motion of a cone-shaped tool along the interface with constant angular and translational velocities. The motion of the rotating tool causes fracture of the workpiece crystal structure with subsequent mixing of surface atoms of the interfacing crystallites. It is shown that the resistance force acting on the moving toolmore » from the workpiece and the process of structural defect formation in the workpiece depend on the tool shape.« less

Effect of heat transfer of melt/solid interface shape and solute segregation in Edge-Defined Film-Fed growth - Finite element analysis

NASA Technical Reports Server (NTRS)

Ettouney, H. M.; Brown, R. A.

1982-01-01

The effects of the heat transfer environment in Edge-Defined Film-Fed Growth on melt-solid interface shape and lateral dopant segregation are studied by finite-element analysis of two-dimensional models for heat and mass transfer. Heat transfer configurations are studied that correspond to the uniform surroundings assumed in previous models and to lowand high-speed growth systems. The maximum growth rate for a silicon sheet is calculated and the range of validity of one-dimensional heat transfer models is established. The lateral segregation that results from curvature of the solidification interface is calculated for two solutes, boron and aluminum. In this way, heat transfer is linked directly to the uniformity of the product crystal.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antonelli, Perry Edward

A low-level model-to-model interface is presented that will enable independent models to be linked into an integrated system of models. The interface is based on a standard set of functions that contain appropriate export and import schemas that enable models to be linked with no changes to the models themselves. These ideas are presented in the context of a specific multiscale material problem that couples atomistic-based molecular dynamics calculations to continuum calculations of fluid ow. These simulations will be used to examine the influence of interactions of the fluid with an adjacent solid on the fluid ow. The interface willmore » also be examined by adding it to an already existing modeling code, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and comparing it with our own molecular dynamics code.« less

Structures and Properties of As(OH)3 Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study

PubMed Central

2017-01-01

Reactive mineral–water interfaces exert control on the bioavailability of contaminant arsenic species in natural aqueous systems. However, the ability to accurately predict As surface complexation is limited by the lack of molecular-level understanding of As–water–mineral interactions. In the present study, we report the structures and properties of the adsorption complexes of arsenous acid (As(OH)3) on hydrated mackinawite (FeS) surfaces, obtained from density functional theory (DFT) calculations. The fundamental aspects of the adsorption, including the registries of the adsorption complexes, adsorption energies, and structural parameters are presented. The FeS surfaces are shown to be stabilized by hydration, as is perhaps to be expected because the adsorbed water molecules stabilize the low-coordinated surface atoms. As(OH)3 adsorbs weakly at the water–FeS(001) interface through a network of hydrogen-bonded interactions with water molecules on the surface, with the lowest-energy structure calculated to be an As–up outer-sphere complex. Compared to the water–FeS(001) interface, stronger adsorption was calculated for As(OH)3 on the water–FeS(011) and water–FeS(111) interfaces, characterized by strong hybridization between the S-p and O-p states of As(OH)3 and the surface Fe-d states. The As(OH)3 molecule displayed a variety of chemisorption geometries on the water–FeS(011) and water–FeS(111) interfaces, where the most stable configuration at the water–FeS(011) interface is a bidentate Fe–AsO–Fe complex, but on the water–FeS(111) interface, a monodentate Fe–O–Fe complex was found. Detailed information regarding the adsorption mechanisms has been obtained via projected density of states (PDOS) and electron density difference iso-surface analyses and vibrational frequency assignments of the adsorbed As(OH)3 molecule. PMID:28233994

Interfacial phonon scattering and transmission loss in > 1 µm thick silicon-on-insulator thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Puqing; Lindsay, Lucas R.; Huang, Xi

Scattering of phonons at boundaries of a crystal (grains, surfaces, or solid/solid interfaces) is characterized by the phonon wavelength, the angle of incidence, and the interface roughness, as historically evaluated using a specularity parameter p formulated by Ziman [Electrons and Phonons (Clarendon Press, Oxford, 1960)]. This parameter was initially defined to determine the probability of a phonon specularly reflecting or diffusely scattering from the rough surface of a material. The validity of Ziman's theory as extended to solid/solid interfaces has not been previously validated. Here, to better understand the interfacial scattering of phonons and to test the validity of Ziman'smore » theory, we precisely measured the in-plane thermal conductivity of a series of Si films in silicon-on-insulator (SOI) wafers by time-domain thermoreflectance (TDTR) for a Si film thickness range of 1–10 μm and a temperature range of 100–300 K. The Si/SiO 2 interface roughness was determined to be 0.11±0.04nm using transmission electron microscopy (TEM). Furthermore, we compared our in-plane thermal conductivity measurements to theoretical calculations that combine first-principles phonon transport with Ziman's theory. Calculations using Ziman's specularity parameter significantly overestimate values from the TDTR measurements. We attribute this discrepancy to phonon transmission through the solid/solid interface into the substrate, which is not accounted for by Ziman's theory for surfaces. The phonons that are specularly transmitted into an amorphous layer will be sufficiently randomized by the time they come back to the crystalline Si layer, the effect of which is practically equivalent to a diffuse reflection at the interface. Finally, we derive a simple expression for the specularity parameter at solid/amorphous interfaces and achieve good agreement between calculations and measurement values.« less

Interfacial phonon scattering and transmission loss in > 1 µm thick silicon-on-insulator thin films

DOE PAGES

Jiang, Puqing; Lindsay, Lucas R.; Huang, Xi; ...

2018-05-17

Scattering of phonons at boundaries of a crystal (grains, surfaces, or solid/solid interfaces) is characterized by the phonon wavelength, the angle of incidence, and the interface roughness, as historically evaluated using a specularity parameter p formulated by Ziman [Electrons and Phonons (Clarendon Press, Oxford, 1960)]. This parameter was initially defined to determine the probability of a phonon specularly reflecting or diffusely scattering from the rough surface of a material. The validity of Ziman's theory as extended to solid/solid interfaces has not been previously validated. Here, to better understand the interfacial scattering of phonons and to test the validity of Ziman'smore » theory, we precisely measured the in-plane thermal conductivity of a series of Si films in silicon-on-insulator (SOI) wafers by time-domain thermoreflectance (TDTR) for a Si film thickness range of 1–10 μm and a temperature range of 100–300 K. The Si/SiO 2 interface roughness was determined to be 0.11±0.04nm using transmission electron microscopy (TEM). Furthermore, we compared our in-plane thermal conductivity measurements to theoretical calculations that combine first-principles phonon transport with Ziman's theory. Calculations using Ziman's specularity parameter significantly overestimate values from the TDTR measurements. We attribute this discrepancy to phonon transmission through the solid/solid interface into the substrate, which is not accounted for by Ziman's theory for surfaces. The phonons that are specularly transmitted into an amorphous layer will be sufficiently randomized by the time they come back to the crystalline Si layer, the effect of which is practically equivalent to a diffuse reflection at the interface. Finally, we derive a simple expression for the specularity parameter at solid/amorphous interfaces and achieve good agreement between calculations and measurement values.« less

Analyzing the thermionic reactor critical experiments. [thermal spectrum of uranium 235 core

NASA Technical Reports Server (NTRS)

Niederauer, G. F.

1973-01-01

The Thermionic Reactor Critical Experiments (TRCE) consisted of fast spectrum highly enriched U-235 cores reflected by different thicknesses of beryllium or beryllium oxide with a transition zone of stainless steel between the core and reflector. The mixed fast-thermal spectrum at the core reflector interface region poses a difficult neutron transport calculation. Calculations of TRCE using ENDF/B fast spectrum data and GATHER library thermal spectrum data agreed within about 1 percent for the multiplication factor and within 6 to 8 percent for the power peaks. Use of GAM library fast spectrum data yielded larger deviations. The results were obtained from DOT R Theta calculations with leakage cross sections, by region and by group, extracted from DOT RZ calculations. Delineation of the power peaks required extraordinarily fine mesh size at the core reflector interface.

Dust Tolerant Commodity Transfer Interface Mechanisms for Planetary Surfaces

NASA Technical Reports Server (NTRS)

Townsend, Ivan I.; Mueller, Robert P.; Tamasy, Gabor J.

2014-01-01

Regolith is present on most planetary surfaces such as Earth's moon, Mars, and Asteroids. If human crews and robotic machinery are to operate on these regolith covered surfaces, they must face the consequences of interacting with regolith fines which consist of particles below 100 microns in diameter down to as small as submicron scale particles. Such fine dust will intrude into mechanisms and interfaces causing a variety of problems such as contamination of clean fluid lines, jamming of mechanisms and damaging connector seals and couplings. Since multiple elements must be assembled in space for system level functionality, it will be inevitable that interfaces will be necessary for structural connections, and to pass commodities such as cryogenic liquid propellants, purge and buffer gases, water, breathing air, pressurizing gases, heat exchange fluids, power and data. When fine regolith dust is present in the environment it can be lofted into interfaces where it can compromise the utility of the interface by preventing the connections from being successfully mated, or by inducing fluid leaks or degradation of power and data transmission. A dust tolerant, hand held "quick-disconnect" cryogenic fluids connector housing has been developed at NASA KSC which can be used by astronaut crews to connect flex lines that will transfer propellants and other useful fluids to the end user. In addition, a dust tolerant, automated, cryogenic fluid, multiple connector, power and data interface mechanism prototype has been developed, fabricated and demonstrated by NASA at Kennedy Space Center (KSC). The design and operation of these prototypes are explained and discussed.

Atomic calculations for the Fe XX X-ray lines

NASA Technical Reports Server (NTRS)

Mason, H. E.; Bhatia, A. K.

1983-01-01

The atomic data presented here and in Bhatia and Mason (1980) allow the calculation of theoretical intensity ratios for all the EUV, UV, and X-ray lines from Fe XX. Tabulations are presently given for the transitions between levels in the 2s2 2p3, 2s2 2p2 3s, and 2s2 2p2 3d configurations of Fe(19+), and electron collision strengths are calculated by means of the 'distorted wave' approximation. In addition to the theoretical X-ray line intensity ratios, new spectral line identifications from a solar flare are presented.

Applications of Computed Tomography to Evaluate Cellular Solid Interfaces

NASA Technical Reports Server (NTRS)

Maisano, Josephine; Marse, Daryl J.; Schilling, Paul J.

2008-01-01

The major morphological features - foam cells, voids, knit lines, and the bondline interface were evaluated. The features identified by micro-CT correlate well to those observed by SEM. 3D reconstructions yielded volumetric dimensions for large voids (max 30 mm). Internal voids and groupings of smaller cells at the bondline are concluded to be the cause of the indications noted during the NDE prescreening process.

Tapir: A web interface for transit/eclipse observability

NASA Astrophysics Data System (ADS)

Jensen, Eric

2013-06-01

Tapir is a set of tools, written in Perl, that provides a web interface for showing the observability of periodic astronomical events, such as exoplanet transits or eclipsing binaries. The package provides tools for creating finding charts for each target and airmass plots for each event. The code can access target lists that are stored on-line in a Google spreadsheet or in a local text file.

A High Performance Micro Channel Interface for Real-Time Industrial Image Processing

Treesearch

Thomas H. Drayer; Joseph G. Tront; Richard W. Conners

1995-01-01

Data collection and transfer devices are critical to the performance of any machine vision system. The interface described in this paper collects image data from a color line scan camera and transfers the data obtained into the system memory of a Micro Channel-based host computer. A maximum data transfer rate of 20 Mbytes/sec can be achieved using the DMA capabilities...

Imaging at an x-ray absorption edge using free electron laser pulses for interface dynamics in high energy density systems [Resonant phase contrast imaging for interface physics

DOE PAGES

Beckwith, M. A.; Jiang, S.; Schropp, A.; ...

2017-05-01

Tuning the energy of an x-ray probe to an absorption line or edge can provide material-specific measurements that are particularly useful for interfaces. Simulated hard x-ray images above the Fe K-edge are presented to examine ion diffusion across an interface between Fe 2O 3 and SiO 2 aerogel foam materials. The simulations demonstrate the feasibility of such a technique for measurements of density scale lengths near the interface with submicron spatial resolution. A proof-of-principle experiment is designed and performed at the Linac coherent light source facility. Preliminary data show the change of the interface after shock compression and heating withmore » simultaneous fluorescence spectra for temperature determination. Here, the results provide the first demonstration of using x-ray imaging at an absorption edge as a diagnostic to detect ultrafast phenomena for interface physics in high-energy-density systems.« less

QM/MM hybrid calculation of biological macromolecules using a new interface program connecting QM and MM engines

NASA Astrophysics Data System (ADS)

Hagiwara, Yohsuke; Ohta, Takehiro; Tateno, Masaru

2009-02-01

An interface program connecting a quantum mechanics (QM) calculation engine, GAMESS, and a molecular mechanics (MM) calculation engine, AMBER, has been developed for QM/MM hybrid calculations. A protein-DNA complex is used as a test system to investigate the following two types of QM/MM schemes. In a 'subtractive' scheme, electrostatic interactions between QM/MM regions are truncated in QM calculations; in an 'additive' scheme, long-range electrostatic interactions within a cut-off distance from QM regions are introduced into one-electron integration terms of a QM Hamiltonian. In these calculations, 338 atoms are assigned as QM atoms using Hartree-Fock (HF)/density functional theory (DFT) hybrid all-electron calculations. By comparing the results of the additive and subtractive schemes, it is found that electronic structures are perturbed significantly by the introduction of MM partial charges surrounding QM regions, suggesting that biological processes occurring in functional sites are modulated by the surrounding structures. This also indicates that the effects of long-range electrostatic interactions involved in the QM Hamiltonian are crucial for accurate descriptions of electronic structures of biological macromolecules.

Sensor, method and system of monitoring transmission lines

DOEpatents

Syracuse, Steven J.; Clark, Roy; Halverson, Peter G.; Tesche, Frederick M.; Barlow, Charles V.

2012-10-02

An apparatus, method, and system for measuring the magnetic field produced by phase conductors in multi-phase power lines. The magnetic field measurements are used to determine the current load on the conductors. The magnetic fields are sensed by coils placed sufficiently proximate the lines to measure the voltage induced in the coils by the field without touching the lines. The x and y components of the magnetic fields are used to calculate the conductor sag, and then the sag data, along with the field strength data, can be used to calculate the current load on the line and the phase of the current. The sag calculations of this invention are independent of line voltage and line current measurements. The system applies a computerized fitter routine to measured and sampled voltages on the coils to accurately determine the values of parameters associated with the overhead phase conductors.

Molecular dynamics study of salt-solution interface: solubility and surface charge of salt in water.

PubMed

Kobayashi, Kazuya; Liang, Yunfeng; Sakka, Tetsuo; Matsuoka, Toshifumi

2014-04-14

The NaCl salt-solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt-solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt-solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemical potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules.

Interface effects on calculated defect levels for oxide defects

NASA Astrophysics Data System (ADS)

Edwards, Arthur; Barnaby, Hugh; Schultz, Peter; Pineda, Andrew

2014-03-01

Density functional theory (DFT) has had impressive recent success predicting defect levels in insulators and semiconductors [Schultz and von Lillienfeld, 2009]. Such success requires care in accounting for long-range electrostatic effects. Recently, Komsa and Pasquarello have started to address this problem in systems with interfaces. We report a multiscale technique for calculating electrostatic energies for charged defects in oxide of the metal-oxide-silicon (MOS) system, but where account is taken of substrate doping density, oxide thickness, and gate bias. We use device modeling to calculate electric fields for a point charge a fixed distance from the interface, and used the field to numerically calculate the long-range electrostatic interactions. We find, for example, that defect levels in the oxide do depend on both the magnitude and the polarity the substrate doping density. Furthermore, below 20 Å, oxide thickness also has significant effects. So, transferring results directly from bulk calculations leads to inaccuracies up to 0.5 eV- half of the silicon band gap. We will present trends in defect levels as a function of device parameters. We show that these results explain previous experimental results, and we comment on their potential impact on models for NBTI. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the United States Department of Energy's National Nuclear Security Administration under co.

Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kobayashi, Kazuya; Liang, Yunfeng, E-mail: y-liang@earth.kumst.kyoto-u.ac.jp, E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp; Matsuoka, Toshifumi, E-mail: y-liang@earth.kumst.kyoto-u.ac.jp, E-mail: matsuoka@earth.kumst.kyoto-u.ac.jp

2014-04-14

The NaCl salt–solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt–solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt–solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemicalmore » potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules.« less

Changes in solar wind-magnetosphere coupling with solar cycle, season, and time relative to stream interfaces

NASA Astrophysics Data System (ADS)

McPherron, Robert L.; Baker, Daniel N.; Pulkkinen, T. I.; Hsu, T.-S.; Kissinger, J.; Chu, X.

2013-07-01

Geomagnetic activity depends on a variety of factors including solar zenith angle, solar UV, strength of the interplanetary magnetic field, speed and density of the solar wind, orientation of the Earth’s dipole, distance of the Earth from Sun, occurrence of CMEs and CIRs, and possibly other parameters. We have investigated some of these using state-dependant linear prediction filters. For a given state a prediction filter transforms a coupling function such as rectified solar wind electric field (VBs) to an output like the auroral electrojet index (AL). The area of this filter calculated from the sum of the filter coefficients measures the strength of the coupling. When the input and output are steady for a time longer than the duration of the filter the ratio of output to input is equal to this area. We find coupling strength defined in this way for Es=VBs to AL (and AU) is weakest at solar maximum and strongest at solar minimum. AL coupling displays a semiannual variation being weakest at the solstices and strongest at the equinoxes. AU coupling has only an annual variation being strongest at summer solstice. AL and AU coupling also vary with time relative to a stream interface. Es coupling is weaker after the interface, but ULF coupling is stronger. Total prediction efficiency remains about constant at the interface. The change in coupling strength with the solar cycle can be explained as an effect of more frequent saturation of the polar cap potential causing a smaller ratio of AL to Es. Stronger AL coupling at the equinoxes possibly indicates some process that makes magnetic reconnection less efficient when the dipole axis is tilted along the Earth-Sun line. Strong AU coupling at summer solstice is likely due to high conductivity in northern summer. Coupling changes at a stream interface are correlated with the presence of strong wave activity in ground and satellite measurements and may be an artifact of the method by which solar wind data are propagated.