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Sample records for 2d full potential

  1. Newton-Krylov-Schwarz algorithms for the 2D full potential equation

    SciTech Connect

    Cai, Xiao-Chuan; Gropp, W.D.; Keyes, D.E.

    1996-12-31

    We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The main algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, can be made robust for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report favorable choices for numerical convergence rate and overall execution time on a distributed-memory parallel computer.

  2. Efficient 2d full waveform inversion using Fortran coarray

    NASA Astrophysics Data System (ADS)

    Ryu, Donghyun; Kim, ahreum; Ha, Wansoo

    2016-04-01

    We developed a time-domain seismic inversion program using the coarray feature of the Fortran 2008 standard to parallelize the algorithm. We converted a 2d acoustic parallel full waveform inversion program with Message Passing Interface (MPI) to a coarray program and examined performance of the two inversion programs. The results show that the speed of the waveform inversion program using the coarray is slightly faster than that of the MPI version. The standard coarray lacks features for collective communication; however, it can be improved in following standards since it is introduced recently. The parallel algorithm can be applied for 3D seismic data processing.

  3. Full-waveform inversion in 2D VTI media

    NASA Astrophysics Data System (ADS)

    Kamath, Nishant

    Full-waveform inversion (FWI) is a technique designed to produce a high-resolution model of the subsurface by using information contained in entire seismic waveforms. This thesis presents a methodology for FWI in elastic VTI (transversely isotropic with a vertical axis of symmetry) media and discusses synthetic results for heterogeneous VTI models. First, I develop FWI for multicomponent data from a horizontally layered VTI model. The reflectivity method, which permits computation of only PP reflections or a combination of PP and PSV events, is employed to model the data. The Gauss-Newton technique is used to invert for the interval Thomsen parameters, while keeping the densities fixed at the correct values. Eigenvalue/eigenvector decompostion of the Hessian matrix helps analyze the sensitivity of the objective function to the model parameters. Whereas PP data alone are generally sufficient to constrain all four Thomsen parameters even for conventional spreads, including PS reflections provides better constraints, especially for the deeper part of the model. Next, I derive the gradients of the FWI objective function with respect to the stiffness coefficients of arbitrarily anisotropic media by employing the adjoint-state method. From these expressions, it is straightforward to compute the gradients for parameters of 2D heterogeneous VTI media. FWI is implemented in the time domain with the steepest-descent method used to iteratively update the model. The algorithm is tested on transmitted multicomponent data generated for Gaussian anomalies in Thomsen parameters embedded in homogeneous VTI media. To test the sensitivity of the objective function to different model parameters, I derive an an- alytic expression for the Frechet kernel of FWI for arbitrary anisotropic symmetry by using the Born approximation and asymptotic Green's functions. The amplitude of the kernel, which represents the radiation pattern of a secondary source (that source describes a perturbation

  4. Solar radio emissions: 2D full PIC simulations

    NASA Astrophysics Data System (ADS)

    Pierre, H.; Sgattoni, A.; Briand, C.; Amiranoff, F.; Riconda, C.

    2016-12-01

    Solar radio emissions are electromagnetic waves observed at the local plasma frequency and/or at twice the plasma frequency. To describe their origin a multi-stage model has been proposed by Ginzburg & Zhelezniakov (1958) and further developed by several authors, which consider a succession of non-linear three-wave interaction processes. Electron beams accelerated by solar flares travel in the interplanetary plasma and provide the free energy for the development of plasma instabilities. The model describes how part of the free energy of these beams can be transformed in a succession of plasma waves and eventually into electromagnetic waves. Following the work of Thurgood & Tsiklauri (2015) we performed several 2D Particle In Cell simulations. The simulations follow the entire set of processes from the electron beam propagation in the background plasma to the generation of the electromagnetic waves in particular the 2ωp emission, including the excitation of the low frequency waves. As suggested by Thurgood & Tsiklauri (2015) it is possible to identify regimes where the radiation emission can be directly linked to the electron beams. Our attention was devoted to estimate the conversion efficiency from electron kinetic energy to the em energy, and the growth rate of the several processes which can be identified. We studied the emission angles of the 2ωpradiation and compared them with the theoretical predictions of Willes et. al. (1995). We also show the role played by some numerical parameters i.e. the size and shape of the simulation box. This work is the first step to prepare laser-plasma experiments. V. L. Ginzburg, V. V. Zhelezniakov On the Possible Mechanisms of Sporadic Solar Radio Emission (Radiation in an Isotropic Plasma) Soviet Astronomy, Vol. 2, p.653 (1958) J. O. Thurgood and D. Tsiklauri Self-consistent particle-in-cell simulations of funda- mental and harmonic plasma radio emission mechanisms. Astronomy & Astrophysics 584, A83 (2015). A. Willes, P

  5. Emerging and potential opportunities for 2D flexible nanoelectronics

    NASA Astrophysics Data System (ADS)

    Zhu, Weinan; Park, Saungeun; Akinwande, Deji

    2016-05-01

    The last 10 years have seen the emergence of two-dimensional (2D) nanomaterials such as graphene, transition metal dichalcogenides (TMDs), and black phosphorus (BP) among the growing portfolio of layered van der Waals thin films. Graphene, the prototypical 2D material has advanced rapidly in device, circuit and system studies that has resulted in commercial large-area applications. In this work, we provide a perspective of the emerging and potential translational applications of 2D materials including semiconductors, semimetals, and insulators that comprise the basic material set for diverse nanosystems. Applications include RF transceivers, smart systems, the so-called internet of things, and neurotechnology. We will review the DC and RF electronic performance of graphene and BP thin film transistors. 2D materials at sub-um channel length have so far enabled cut-off frequencies from baseband to 100GHz suitable for low-power RF and sub-THz concepts.

  6. The global smooth symmetric solution to 2-D full compressible Euler system of Chaplygin gases

    NASA Astrophysics Data System (ADS)

    Ding, Bingbing; Witt, Ingo; Yin, Huicheng

    2015-01-01

    For one dimensional or multidimensional compressible Euler system of polytropic gases, it is well known that the smooth solution will generally develop singularities in finite time. However, for three dimensional Chaplygin gases, due to the crucial role of "null condition" in the potential equation which is derived by the irrotational and isentropic flow, P. Godin in [9] has proved the global existence of a smooth 3-D spherically symmetric flow with variable entropy when the initial data are of small smooth perturbations with compact supports to a constant state. It is noted that there are some clear differences for the global solution or blowup problems between 2-D and 3-D hyperbolic equations or systems. In this paper, we will focus on the global symmetric solution problem of 2-D full compressible Euler system of Chaplygin gases. Through carrying out involved analysis and finding an appropriate weight we can derive some uniform weighted energy estimates on the small symmetric solution to 2-D compressible Euler system of Chaplygin gases and further establish the global existence of the smooth solution by the continuous induction method.

  7. The Kramers problem in 2D-coupled periodic potentials

    NASA Astrophysics Data System (ADS)

    Caratti, G.; Ferrando, R.; Spadacini, R.; Tommei, G. E.

    1998-09-01

    The Kramers problem in non-separable periodic potentials is studied solving the 2D Fokker-Planck equation (FPE), by the matrix-continued-fraction method, directly obtaining the dynamic structure factor Ss. Ss is numerically evaluated, in a wide friction and coupling range, for the egg-carton potential depending on two parameters g0 and g1 which give the amplitude of the decoupled and coupled part respectively. By means of a quasi-discrete jump model it is shown that the quasi-elastic peak of Ss is well described by the decay function f( q) when the conditions for a good definition of the jump rate are satisfied. By Fourier analysing f( q) , the jump rate and the jump probabilities are calculated both in the high- and in the low-friction regime. The FPE results are compared with those obtained in the framework of the 1D diffusion-path approximation, showing that the jump rate and the multiple-jump probability are lowered by the coupling. The 2D extension of the high-friction Kramers formula is also compared with the FPE jump rate.

  8. 2D Potential theory using complex functions and conformal mapping

    NASA Astrophysics Data System (ADS)

    Le Maire, Pauline; Munschy, Marc

    2016-04-01

    For infinitely horizontally extended bodies, functions that describe potential and field equations (gravity and magnetics) outside bodies are 2D and harmonic. The consequence of this property is that potential and field equations can be written as complex analytic functions. We define these complex functions whose real part is the commonly used real function and imaginary part is its Hilbert transform. Using data or synthetic cases the transformation is easily performed in the Fourier domain by setting to zero all values for negative frequencies. Written as complex functions of the complex variable, equations of potential and field in gravity and magnetics for different kinds of geometries are simple and correspond to powers of the inverse of the distance. For example, it is easily shown that for a tilted dyke, the dip and the apparent inclination have the same effect on the function and consequently that it is not possible, with data, to compute one of both values without knowing the other. Conformal mapping is an original way to display potential field functions. Considering that the complex variable corresponds to the real axis, complex potential field functions resume to a limaçon, a curve formed by the path of the point fixed to a circle when that circle rolls around the outside of another circle. For example, the point corresponding to the maximum distance to the origin of the complex magnetic field due to a cylinder, corresponds to the maximum of the analytic signal as defined by Nabighan in 1972 and its phase corresponds to the apparent inclination. Several applications are shown in different geological contexts using aeromagnetic data.

  9. 2D-ELDOR using full S(c-) fitting and absorption lineshapes.

    PubMed

    Chiang, Yun-Wei; Costa-Filho, Antonio; Freed, Jack H

    2007-10-01

    Recent progress in developing 2D-ELDOR (2D electron-electron double resonance) techniques to better capture molecular dynamics in complex fluids, particularly in model and biological membranes, is reported. The new "full S(c-) method", which corrects the spectral analysis for the phase distortion effects present in the experiments, is demonstrated to enhance the sensitivity of 2D-ELDOR in reporting on molecular dynamics in complex membrane environments. That is, instead of performing spectral fitting in the magnitude mode, our new method enables simultaneous fitting of both the real and imaginary components of the S(c-) signal. The full S(c-) fitting not only corrects the phase distortions in the experimental data but also more accurately determines instrumental dead times. The phase corrections applied to the S(c-) spectrum enable the extraction of the pure absorption-mode spectrum, which is characterized by much better resolution than the magnitude-mode spectrum. In the absorption mode, the variation of homogeneous broadening, which reports on the dynamics of the spin probe, can even be observed by visual inspection. This new method is illustrated with results from model membranes of dipalmitoyl-sn-glycero-phosphatidylcholine (DPPC)-cholesterol binary mixtures, as well as with results from plasma membrane vesicles of mast cells. In addition to the dynamic parameters, which provide quantitative descriptions for membranes at the molecular level, the high-resolution absorption spectra themselves may be used as a "fingerprint" to characterize membrane phases and distinguish coexisting components in biomembranes. Thus we find that 2D-ELDOR is greatly improved with the new "full S(c-) method" especially for exploring the complexity of model and biological membranes.

  10. 2D-ELDOR using full Sc- fitting and absorption lineshapes

    NASA Astrophysics Data System (ADS)

    Chiang, Yun-Wei; Costa-Filho, Antonio; Freed, Jack H.

    2007-10-01

    Recent progress in developing 2D-ELDOR (2D electron-electron double resonance) techniques to better capture molecular dynamics in complex fluids, particularly in model and biological membranes, is reported. The new "full Sc- method", which corrects the spectral analysis for the phase distortion effects present in the experiments, is demonstrated to enhance the sensitivity of 2D-ELDOR in reporting on molecular dynamics in complex membrane environments. That is, instead of performing spectral fitting in the magnitude mode, our new method enables simultaneous fitting of both the real and imaginary components of the Sc- signal. The full Sc- fitting not only corrects the phase distortions in the experimental data but also more accurately determines instrumental dead times. The phase corrections applied to the Sc- spectrum enable the extraction of the pure absorption-mode spectrum, which is characterized by much better resolution than the magnitude-mode spectrum. In the absorption mode, the variation of homogeneous broadening, which reports on the dynamics of the spin probe, can even be observed by visual inspection. This new method is illustrated with results from model membranes of dipalmitoyl-sn-glycero-phosphatidylcholine (DPPC)-cholesterol binary mixtures, as well as with results from plasma membrane vesicles of mast cells. In addition to the dynamic parameters, which provide quantitative descriptions for membranes at the molecular level, the high-resolution absorption spectra themselves may be used as a "fingerprint" to characterize membrane phases and distinguish coexisting components in biomembranes. Thus we find that 2D-ELDOR is greatly improved with the new "full Sc- method" especially for exploring the complexity of model and biological membranes.

  11. Inkjet printing-based volumetric display projecting multiple full-colour 2D patterns

    NASA Astrophysics Data System (ADS)

    Hirayama, Ryuji; Suzuki, Tomotaka; Shimobaba, Tomoyoshi; Shiraki, Atsushi; Naruse, Makoto; Nakayama, Hirotaka; Kakue, Takashi; Ito, Tomoyoshi

    2017-04-01

    In this study, a method to construct a full-colour volumetric display is presented using a commercially available inkjet printer. Photoreactive luminescence materials are minutely and automatically printed as the volume elements, and volumetric displays are constructed with high resolution using easy-to-fabricate means that exploit inkjet printing technologies. The results experimentally demonstrate the first prototype of an inkjet printing-based volumetric display composed of multiple layers of transparent films that yield a full-colour three-dimensional (3D) image. Moreover, we propose a design algorithm with 3D structures that provide multiple different 2D full-colour patterns when viewed from different directions and experimentally demonstrate prototypes. It is considered that these types of 3D volumetric structures and their fabrication methods based on widely deployed existing printing technologies can be utilised as novel information display devices and systems, including digital signage, media art, entertainment and security.

  12. 2D full wave modeling for a synthetic Doppler backscattering diagnostic

    SciTech Connect

    Hillesheim, J. C.; Schmitz, L.; Kubota, S.; Rhodes, T. L.; Carter, T. A.; Holland, C.

    2012-10-15

    Doppler backscattering (DBS) is a plasma diagnostic used in tokamaks and other magnetic confinement devices to measure the fluctuation level of intermediate wavenumber (k{sub {theta}}{rho}{sub s}{approx} 1) density fluctuations and the lab frame propagation velocity of turbulence. Here, a synthetic DBS diagnostic is described, which has been used for comparisons between measurements in the DIII-D tokamak and predictions from nonlinear gyrokinetic simulations. To estimate the wavenumber range to which a Gaussian beam would be sensitive, a ray tracing code and a 2D finite difference, time domain full wave code are used. Experimental density profiles and magnetic geometry are used along with the experimental antenna and beam characteristics. An example of the effect of the synthetic diagnostic on the output of a nonlinear gyrokinetic simulation is presented.

  13. 2D Seismic Imaging of Elastic Parameters by Frequency Domain Full Waveform Inversion

    NASA Astrophysics Data System (ADS)

    Brossier, R.; Virieux, J.; Operto, S.

    2008-12-01

    Thanks to recent advances in parallel computing, full waveform inversion is today a tractable seismic imaging method to reconstruct physical parameters of the earth interior at different scales ranging from the near- surface to the deep crust. We present a massively parallel 2D frequency-domain full-waveform algorithm for imaging visco-elastic media from multi-component seismic data. The forward problem (i.e. the resolution of the frequency-domain 2D PSV elastodynamics equations) is based on low-order Discontinuous Galerkin (DG) method (P0 and/or P1 interpolations). Thanks to triangular unstructured meshes, the DG method allows accurate modeling of both body waves and surface waves in case of complex topography for a discretization of 10 to 15 cells per shear wavelength. The frequency-domain DG system is solved efficiently for multiple sources with the parallel direct solver MUMPS. The local inversion procedure (i.e. minimization of residuals between observed and computed data) is based on the adjoint-state method which allows to efficiently compute the gradient of the objective function. Applying the inversion hierarchically from the low frequencies to the higher ones defines a multiresolution imaging strategy which helps convergence towards the global minimum. In place of expensive Newton algorithm, the combined use of the diagonal terms of the approximate Hessian matrix and optimization algorithms based on quasi-Newton methods (Conjugate Gradient, LBFGS, ...) allows to improve the convergence of the iterative inversion. The distribution of forward problem solutions over processors driven by a mesh partitioning performed by METIS allows to apply most of the inversion in parallel. We shall present the main features of the parallel modeling/inversion algorithm, assess its scalability and illustrate its performances with realistic synthetic case studies.

  14. Full 2D observation of water surface elevation from SWOT under different flow conditions

    NASA Astrophysics Data System (ADS)

    Domeneghetti, Alessio; Schumann, Guy; Rui, Wei; Durand, Michael; Pavelsky, Tamlin

    2016-04-01

    The upcoming Surface Water and Ocean Topography (SWOT) satellite mission is a joint project of NASA, Centre National d'Etudes Spatiales (CNES, France), the Canadian Space Agency, and the Space Agency of the UK that will provide a first global, high-resolution observation of ocean and terrestrial water surface heights. Characterized by an observation swath of 120 km and an orbit repeat interval of about 21 days, SWOT will provide unprecedented bi-dimensional observations of rivers wider than 50-100 m. Despite many research activities that have investigated potential uses of remotely sensed data from SWOT, potentials and limitations of the spatial observations provided by the satellite mission for flood modeling still remain poorly understood and investigated. In this study we present a first analysis of the spatial observation of water surface elevation that is expected from SWOT for a 140 km reach of the middle-lower portion of the Po River, in Northern Italy. The river stretch is characterized by a main channel varying from 200-500 m in width and a floodplain that can be as wide as 5 km and that is delimited by a system of major embankments. The reconstruction of the hydraulic behavior of the Po River is performed by means of a quasi-2d model built with detailed topographic and bathymetric information (LiDAR, 2 m resolution), while the simulation of the spatial observation sensed by SWOT is performed with a SWOT simulator that mimics the satellite sensor characteristics. Referring to water surface elevations associated with different flow conditions (maximum, minimum and average flow reproduced by means of the quasi-2d numerical model) this work provides a first characterization of the spatial observations provided by SWOT and highlights the strengths and limitations of the expected products. By referring to a real river reach the analysis provides a credible example of the type of spatial observations that will be available after launch of SWOT and offers a first

  15. Ion cyclotron emission calculations using a 2D full wave numerical code

    NASA Astrophysics Data System (ADS)

    Batchelor, D. B.; Jaeger, E. F.; Colestock, P. L.

    1987-09-01

    Measurement of radiation in the HF band due to cyclotron emission by energetic ions produced by fusion reactions or neutral beam injection promises to be a useful diagnostic on large devices which are entering the reactor regime of operation. A number of complications make the modelling and interpretation of such measurements difficult using conventional geometrical optics methods. In particular the long wavelength and lack of high directivity of antennas in this frequency regime make observation of a single path across the plasma into a viewing dump impractical. Pickup antennas effectively see the whole plasma and wall reflection effects are important. We have modified our 2D full wave ICRH code2 to calculate wave fields due to a distribution of energetic ions in tokamak geometry. The radiation is modeled as due to an ensemble of localized source currents distributed in space. The spatial structure of the coherent wave field is then calculated including cyclotron harmonic damping as compared to the usual procedure of incoherently summing powers of individual radiators. This method has the advantage that phase information from localized radiating currents is globally retained so the directivity of the pickup antennas is correctly represented. Also standing waves and wall reflections are automatically included.

  16. Long-Read Single Molecule Real-Time Full Gene Sequencing of Cytochrome P450-2D6.

    PubMed

    Qiao, Wanqiong; Yang, Yao; Sebra, Robert; Mendiratta, Geetu; Gaedigk, Andrea; Desnick, Robert J; Scott, Stuart A

    2016-03-01

    The cytochrome P450-2D6 (CYP2D6) enzyme metabolizes ∼25% of common medications, yet homologous pseudogenes and copy number variants (CNVs) make interrogating the polymorphic CYP2D6 gene with short-read sequencing challenging. Therefore, we developed a novel long-read, full gene CYP2D6 single molecule real-time (SMRT) sequencing method using the Pacific Biosciences platform. Long-range PCR and CYP2D6 SMRT sequencing of 10 previously genotyped controls identified expected star (*) alleles, but also enabled suballele resolution, diplotype refinement, and discovery of novel alleles. Coupled with an optimized variant-calling pipeline, CYP2D6 SMRT sequencing was highly reproducible as triplicate intra- and inter-run nonreference genotype results were completely concordant. Importantly, targeted SMRT sequencing of upstream and downstream CYP2D6 gene copies characterized the duplicated allele in 15 control samples with CYP2D6 CNVs. The utility of CYP2D6 SMRT sequencing was further underscored by identifying the diplotypes of 14 samples with discordant or unclear CYP2D6 configurations from previous targeted genotyping, which again included suballele resolution, duplicated allele characterization, and discovery of a novel allele and tandem arrangement. Taken together, long-read CYP2D6 SMRT sequencing is an innovative, reproducible, and validated method for full-gene characterization, duplication allele-specific analysis, and novel allele discovery, which will likely improve CYP2D6 metabolizer phenotype prediction for both research and clinical testing applications.

  17. Hierarchical alignment and full resolution pattern recognition of 2D NMR spectra: application to nematode chemical ecology.

    PubMed

    Robinette, Steven L; Ajredini, Ramadan; Rasheed, Hasan; Zeinomar, Abdulrahman; Schroeder, Frank C; Dossey, Aaron T; Edison, Arthur S

    2011-03-01

    Nuclear magnetic resonance (NMR) is the most widely used nondestructive technique in analytical chemistry. In recent years, it has been applied to metabolic profiling due to its high reproducibility, capacity for relative and absolute quantification, atomic resolution, and ability to detect a broad range of compounds in an untargeted manner. While one-dimensional (1D) (1)H NMR experiments are popular in metabolic profiling due to their simplicity and fast acquisition times, two-dimensional (2D) NMR spectra offer increased spectral resolution as well as atomic correlations, which aid in the assignment of known small molecules and the structural elucidation of novel compounds. Given the small number of statistical analysis methods for 2D NMR spectra, we developed a new approach for the analysis, information recovery, and display of 2D NMR spectral data. We present a native 2D peak alignment algorithm we term HATS, for hierarchical alignment of two-dimensional spectra, enabling pattern recognition (PR) using full-resolution spectra. Principle component analysis (PCA) and partial least squares (PLS) regression of full resolution total correlation spectroscopy (TOCSY) spectra greatly aid the assignment and interpretation of statistical pattern recognition results by producing back-scaled loading plots that look like traditional TOCSY spectra but incorporate qualitative and quantitative biological information of the resonances. The HATS-PR methodology is demonstrated here using multiple 2D TOCSY spectra of the exudates from two nematode species: Pristionchus pacificus and Panagrellus redivivus. We show the utility of this integrated approach with the rapid, semiautomated assignment of small molecules differentiating the two species and the identification of spectral regions suggesting the presence of species-specific compounds. These results demonstrate that the combination of 2D NMR spectra with full-resolution statistical analysis provides a platform for chemical and

  18. Quantum-Carnot engine for particle confined to 2D symmetric potential well

    SciTech Connect

    Belfaqih, Idrus Husin Sutantyo, Trengginas Eka Putra Prayitno, T. B.; Sulaksono, Anto

    2015-09-30

    Carnot model of heat engine is the most efficient cycle consisting of isothermal and adiabatic processes which are reversible. Although ideal gas usually used as a working fluid in the Carnot engine, Bender used quantum particle confined in 1D potential well as a working fluid. In this paper, by following Bender we generalize the situation to 2D symmetric potential well. The efficiency is express as the ratio of the initial length of the system to the final length of the compressed system. The result then is shown that for the same ratio, 2D potential well is more efficient than 1D potential well.

  19. Quantum-Carnot engine for particle confined to 2D symmetric potential well

    NASA Astrophysics Data System (ADS)

    Belfaqih, Idrus Husin; Sutantyo, Trengginas Eka Putra; Prayitno, T. B.; Sulaksono, Anto

    2015-09-01

    Carnot model of heat engine is the most efficient cycle consisting of isothermal and adiabatic processes which are reversible. Although ideal gas usually used as a working fluid in the Carnot engine, Bender used quantum particle confined in 1D potential well as a working fluid. In this paper, by following Bender we generalize the situation to 2D symmetric potential well. The efficiency is express as the ratio of the initial length of the system to the final length of the compressed system. The result then is shown that for the same ratio, 2D potential well is more efficient than 1D potential well.

  20. CAS2D: FORTRAN program for nonrotating blade-to-blade, steady, potential transonic cascade flows

    NASA Technical Reports Server (NTRS)

    Dulikravich, D. S.

    1980-01-01

    An exact, full-potential-equation (FPE) model for the steady, irrotational, homentropic and homoenergetic flow of a compressible, homocompositional, inviscid fluid through two dimensional planar cascades of airfoils was derived, together with its appropriate boundary conditions. A computer program, CAS2D, was developed that numerically solves an artificially time-dependent form of the actual FPE. The governing equation was discretized by using type-dependent, rotated finite differencing and the finite area technique. The flow field was discretized by providing a boundary-fitted, nonuniform computational mesh. The mesh was generated by using a sequence of conforming mapping, nonorthogonal coordinate stretching, and local, isoparametric, bilinear mapping functions. The discretized form of the FPE was solved iteratively by using successive line overrelaxation. The possible isentropic shocks were correctly captured by adding explicitly an artificial viscosity in a conservative form. In addition, a three-level consecutive, mesh refinement feature makes CAS2D a reliable and fast algorithm for the analysis of transonic, two dimensional cascade flows.

  1. Technical solutions for a full-resolution autostereoscopic 2D/3D display technology

    NASA Astrophysics Data System (ADS)

    Stolle, Hagen; Olaya, Jean-Christophe; Buschbeck, Steffen; Sahm, Hagen; Schwerdtner, Armin

    2008-02-01

    Auto-stereoscopic 3D displays capable of high quality, full-resolution images for multiple users can only be created with time-sequential systems incorporating eye tracking and a dedicated optical design. The availability of high speed displays with 120Hz and faster eliminated one of the major hurdles for commercial solutions. Results of alternative display solutions from SeeReal show the impact of optical design on system performance and product features. Depending on the manufacturer's capabilities, system complexity can be shifted from optics to SLM with an impact on viewing angle, number of users and energy efficiency, but also on manufacturing processes. A proprietary solution for eye tracking from SeeReal demonstrates that the required key features can be achieved and implemented in commercial systems in a reasonably short time.

  2. 5D Data Modelling: Full Integration of 2D/3D Space, Time and Scale Dimensions

    NASA Astrophysics Data System (ADS)

    van Oosterom, Peter; Stoter, Jantien

    This paper proposes an approach for data modelling in five dimensions. Apart from three dimensions for geometrical representation and a fourth dimension for time, we identify scale as fifth dimensional characteristic. Considering scale as an extra dimension of geographic information, fully integrated with the other dimensions, is new. Through a formal definition of geographic data in a conceptual 5D continuum, the data can be handled by one integrated approach assuring consistency across scale and time dimensions. Because the approach is new and challenging, we choose to step-wise studying several combinations of the five dimensions, ultimately resulting in the optimal 5D model. We also propose to apply mathematical theories on multidimensional modelling to well established principles of multidimensional modelling in the geo-information domain. The result is a conceptual full partition of the 3Dspace+time+scale space (i.e. no overlaps, no gaps) realised in a 5D data model implemented in a Database Management System.

  3. Quantum damped oscillator II: Bateman's Hamiltonian vs. 2D parabolic potential barrier

    SciTech Connect

    Chruscinski, Dariusz . E-mail: darch@phys.uni.torun.pl

    2006-04-15

    We show that quantum Bateman's system which arises in the quantization of a damped harmonic oscillator is equivalent to a quantum problem with 2D parabolic potential barrier known also as 2D inverted isotropic oscillator. It turns out that this system displays the family of complex eigenvalues corresponding to the poles of analytical continuation of the resolvent operator to the complex energy plane. It is shown that this representation is more suitable than the hyperbolic one used recently by Blasone and Jizba.

  4. A 2D nanoparticle sorter: towards an on-chip quantification and full characterization of nanoparticles

    NASA Astrophysics Data System (ADS)

    Desmet, Cloé; Valsesia, Andrea; Colpo, Pascal; Rossi, François

    2015-06-01

    In the context of the extensive use of engineered nanomaterials (ENMs) in consumer products, industrial applications and nanomedicine, there is an important need of new methods for an exhaustive characterization of their physicochemical properties. Among them, surface hydrophobicity is considered as a key factor to be controlled, in particular for nanomedicine applications1,2. The proposed study demonstrates the proof-of-concept of an inexpensive characterization process, enabling the sorting of ENMs according to their hydrophobicity and surface charge, together with the classical characterization of size and shape. The detection platform is based on the use of a surface modified through plasma polymer and layer-by-layer polyelectrolyte deposition in order to generate areas of tuned surface properties to bind ENMs selectively by hydrophobic forces and electrostatic interactions. The key advantages of such a device is the decrease of time and assay costs thanks to the all-in-one characterization process and the multiplexing that could replace the use of different methods and expensive equipment to give equivalent results. In this way, the full characterization of NP could be expanded in all the areas covering NP-related applications.

  5. Enhanced Doppler reflectometry power response: physical optics and 2D full wave modelling

    NASA Astrophysics Data System (ADS)

    Pinzón, J. R.; Happel, T.; Blanco, E.; Conway, G. D.; Estrada, T.; Stroth, U.

    2017-03-01

    The power response of a Doppler reflectometer is investigated by means of the physical optics model; a simple model which considers basic scattering processes at the reflection layer. Apart from linear and saturated scattering regimes, non-linear regimes with an enhanced backscattered power are found. The different regimes are characterized and understood based on analytical calculations. The power response is also studied with two-dimensional full wave simulations, where the enhanced backscattered power regimes are also found in qualitative agreement with the physical optics results. The ordinary and extraordinary modes are compared for the same angle of incidence, with the conclusion that the ordinary mode is better suited for Doppler reflectometry turbulence level measurements due to the linearity of its response. The scattering efficiency is studied and a first approximation to describe it is proposed. At the end, the application of the physical optics results to experimental data analysis is discussed. In particular, a formula to assess the linearity of Doppler reflectometry measurements is provided.

  6. Origin of energetic ions observed in the terrestrial ion foreshock : 2D full-particle simulations

    NASA Astrophysics Data System (ADS)

    Savoini, Philippe; Lembege, bertrand

    2016-04-01

    Collisionless shocks are well-known structures in astrophysical environments which dissipate bulk flow kinetic energy and accelerate large fraction of particle. Spacecrafts have firmly established the existence of the so-called terrestrial foreshock region magnetically connected to the shock and filled by two distinct populations in the quasi-perpendicular shock region (i.e. for 45r{ } ≤ quad θ Bn quad ≤ 90r{ }, where θ Bn is the angle between the shock normal and the upstream magnetic field) : (i) the field-aligned ion beams or `` FAB '' characterized by a gyrotropic distributionsout{,} and (ii) the gyro-phase bunched ions or `` GPB '' characterized by a NON gyrotropic distribution. The present work is based on the use of two dimensional PIC simulation of a curved shock and associated foreshock region where full curvature effects, time of flight effects and both electrons and ions dynamics are fully described by a self consistent approach. Our previous analysis (Savoini et Lembège, 2015) has evidenced that these two types of backstreaming populations can originate from the shock front itself without invoking any local diffusion by ion beam instabilities. Present results are focussed on individual ion trajectories and evidence that "FAB" population is injected into the foreshock mainly along the shock front whereas the "GPB" population penetrates more deeply the shock front. Such differences explain why the "FAB" population loses their gyro-phase coherency and become gyrotropic which is not the case for the "GPB". The impact of these different injection features on the energy gain for each ion population will be presented in détails. Savoini, P. and B. Lembège (2015), `` Production of nongyrotropic and gyrotropic backstreaming ion distributions in the quasi-perpendicular ion foreshock région '', J. Geophys. Res., 120, pp 7154-7171, doi = 10.1002/2015JA021018.

  7. Simulation of 2D Brain's Potential Distribution Based on Two Electrodes ECVT Using Finite Element Method

    NASA Astrophysics Data System (ADS)

    Sirait, S. H.; Edison, R. E.; Baidillah, M. R.; Taruno, W. P.; Haryanto, F.

    2016-08-01

    The aim of this study is to simulate the potential distribution of 2D brain geometry based on two electrodes ECVT. ECVT (electrical capacitance tomography) is a tomography modality which produces dielectric distribution image of a subject from several capacitance electrodes measurements. This study begins by producing the geometry of 2D brain based on MRI image and then setting the boundary conditions on the boundaries of the geometry. The values of boundary conditions follow the potential values used in two electrodes brain ECVT, and for this reason the first boundary is set to 20 volt and 2.5 MHz signal and another boundary is set to ground. Poisson equation is implemented as the governing equation in the 2D brain geometry and finite element method is used to solve the equation. Simulated Hodgkin-Huxley action potential is applied as disturbance potential in the geometry. We divide this study into two which comprises simulation without disturbance potential and simulation with disturbance potential. From this study, each of time dependent potential distributions from non-disturbance and disturbance potential of the 2D brain geometry has been generated.

  8. The potential of 2D Kalman filtering for soil moisture data assimilation

    USDA-ARS?s Scientific Manuscript database

    We examine the potential for parameterizing a two-dimensional (2D) land data assimilation system using spatial error auto-correlation statistics gleaned from a triple collocation analysis and the triplet of: (1) active microwave-, (2) passive microwave- and (3) land surface model-based surface soil ...

  9. Calibrating OPC model with full CD profile data for 2D and 3D patterns using scatterometry

    NASA Astrophysics Data System (ADS)

    Dave, Aasutosh D.; Kritsun, Oleg; Deng, Yunfei; Yoshimoto, Kenji; Li, Jie; Hu, Jiangtao

    2009-03-01

    The ability to manage critical dimensions (CDs) of structures on IC devices is vital to improving product yield and performance. It is challenging to achieve accurate metrology data as the geometries shrink beyond 40 nm features. At this technology node CDSEM noise and resist LER are of significant concerns1. This paper examines the extendibility of scatterometry techniques to characterize structures that are close to limits of lithographic printing and to extract full profile information for 2D and 3D features for OPC model calibration2. The resist LER concerns are diminished because of the automatic averaging that scatterometry provides over the measurement pad; this represents a significant added value for proper OPC model calibration and verification. This work develops a comparison matrix to determine the impact of scatterometry data on OPC model calibration with conventional CDSEM measurements. The paper will report test results for the OPC model through process data for accuracy and predictability.

  10. Stream function-velocity-magnetic induction compact difference method for the 2D steady incompressible full magnetohydrodynamic equations

    NASA Astrophysics Data System (ADS)

    Yu, P. X.; Tian, Z. F.; Ying, A. Y.; Abdou, M. A.

    2017-10-01

    In this paper, an effective and accurate numerical model that involves a suggested mathematical formulation, viz., the stream functions (ψ and A)-velocity-magnetic induction formulation and a fourth-order compact difference algorithm is proposed for solving the two-dimensional (2D) steady incompressible full magnetohydrodynamic (MHD) flow equations. The stream functions-velocity-magnetic induction formulation of the 2D incompressible full MHD equations is able to circumvent the difficulty of handling the pressure variable in the primitive variable formulation or determining the vorticity values on the boundary in the stream function-vorticity formulation, and also ensure the divergence-free constraint condition of the magnetic field inherently. A test problem with the analytical solution, the well-studied lid-driven cavity problem in viscous fluid flow and the lid-driven MHD flow in a square cavity are performed to assess and verify the accuracy and the behavior of the method proposed currently. Numerical results for the present method are compared with the analytical solution and the other high-order accurate results. It is shown that the proposed stream function-velocity-magnetic induction compact difference method not only has the excellent performances in computational accuracy and efficiency, but also matches well with the divergence-free constraint of the magnetic field. Moreover, the benchmark solutions for the lid-driven cavity MHD flow in the presence of the aligned and transverse magnetic field for Reynolds number (Re) up to 5000 are provided for the wide range of magnetic Reynolds number (Rem) from 0.01 to 100 and Hartmann number (Ha) up to 4000.

  11. Fluorogenic 2D Peptidosheet Unravels CD47 as a Potential Biomarker for Profiling Hepatocellular Carcinoma and Cholangiocarcinoma Tissues.

    PubMed

    Ma, Yun-Han; Dou, Wei-Tao; Pan, Yu-Fei; Dong, Li-Wei; Tan, Ye-Xiong; He, Xiao-Peng; Tian, He; Wang, Hong-Yang

    2017-02-01

    A 2D peptidosheet unravels CD47 as a potential biomarker to image hepatocarcinoma and cholangiocarcinoma cells and tissues. Supramolecular assembly between water-soluble 2D MoS2 and a peptide probe produces the 2D peptidosheet suited for the profiling of hepatocarcinoma and cholangiocarcinoma tissues over healthy tissues on clinical specimens.

  12. Monitoring of injected CO2 using the seismic full waveform inversion for 2-D elastic VTI media

    NASA Astrophysics Data System (ADS)

    Kim, W. K.; Min, D. J.; KIM, S.; Shin, Y.; Moon, S.

    2014-12-01

    To monitor the injected CO2 in the subsurface, seismic monitoring techniques are extensively applied because of its high resolution. Among the seismic monitoring techniques, seismic full waveform inversion (FWI) has high applicability because it can delineate parameter changes by injected CO2. When seismic FWIs are applied, subsurface media can be generally assumed to be isotropic. However, most subsurface media are not isotropic, and shale is a representative anisotropic medium, particularly vertical transversely isotropic (VTI) medium, which is often encountered as a barrier to injected CO2. Thus, anisotropic properties of subsurface media are important for monitoring of injected CO2. For these issues, we need to consider anisotropy of subsurface media when seismic FWIs are applied as a monitoring tool for CO2 sequestration. In this study, we performed seismic FWI for 2-D elastic VTI media to investigate the effects of anisotropic properties in CO2 monitoring. For this numerical test, we assumed a geological model, which copies after one of CO2 storage prospects in Korea. We also applied seismic FWI algorithm for 2-D elastic isotropic media for comparison. From this comparison, we noticed that we can obtain more reliable results when we apply the anisotropic FWI algorithm. Numerical examples indicate that we should apply the anisotropic FWI algorithm rather than the isotropic FWI algorithm when we interpret seismic monitoring data acquired in anisotropic media to increase the success of monitoring for injected CO2. Our numerical results can also be used as references for real seismic monitoring of the Korea CO2 sequestration projects in the near future. Acknowledgements This work was supported by the Human Resources Development program (No. 20134010200510) of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Korean government Ministry of Trade, Industry, and Energy and by the "Development of Technology for CO2 Marine

  13. Antipsychotic drugs and QTc prolongation: the potential role of CYP2D6 genetic polymorphism.

    PubMed

    Dorado, Pedro; Berecz, Roland; Peñas-Lledó, Eva M; Llerena, Adrián

    2007-02-01

    Although the most common, and usually serious, side effects of first-generation (or typical) antipsychotic drugs, such as Parkinsonism, dystonias and tardive dyskinesia, were known from early times, their cardiovascular safety was not properly in the focus of treatment management. The growing evidence of these drug-related cardiac changes and the appearance of potentially fatal dysrhythmias have increased the interest on their safety profile. Thus, the introduction of the new second-generation (atypical) antipsychotic drugs put emphasis on the preregistration evaluation of the potential cardiac side effects and electrocardiogram predictors (QT interval lengthening). In spite of this, these drugs do not appear to be exempt from these potential risks. The present review summarizes up-to-date knowledge about the cardiac safety of antipsychotic drugs, and analyses the role of drug metabolic processes (CYP2D6 genetic polymorphism) in the complex pathophysiology of the phenomenon. In addition, some recommendations are formulated.

  14. Origin of the different energetic ion populations in the quasi-perpendicular Ion Foreshock: 2D Full-particle simulation

    NASA Astrophysics Data System (ADS)

    Savoini, P.; Lembege, B.; Stienlet, J.

    2012-04-01

    The foreshock region is located upstream of the terrestrial bow shock and is characterized by energetic backstreaming particles (electrons and ions) issued from the shock and by an important wave activity as observed by many space missions. In order to analyse the foreshock region, a curved shock is simulated with the help of a 2 - D full particle (PIC) code, where full curvature and time of flight effects, and where both electrons and ions dynamics are fully described by a self consistent approach. The analysis is presently restricted to the quasi-perpendicular angular range defined by 45°≤ θBn ≤ 90°, where θBn is the angle between the shock normal and the upstream magnetostatic field, and we focus only on the ion foreshock. In a good agreement with experimental data, present preliminary results evidence two distinct ion populations collimated along the interplanetary magnetic field (IMF): (i) the Field-Aligned Beam population (hereafter named "FAB") and (ii) the gyro-phase bunch population (hereafter named "GPB") which differ from each other by their gyrotropic or non-gyrotropic behavior, respectively. Additionally, the "FAB" population is observed at the edge of the ion foreshock and near the curved shock front, while the "'GPB" population is observed deeper in the foreshock and further from the shock front. The analysis shows that no pitch angle scattering mechanism needs to be invoked to account for the generation of the "GPB", but rather additional criteria are necessary namely: the interaction time Δtint of backstreaming ions with the shock front and their downstream penetration depth. These criteria allow to evidence that (i) the "FAB" population corresponds to particles which move back and forth between the upstream edge of the front and the overshoot, and are characterized by a quite large Δtint (covering several local gyro-periods, 4 ≤ τci ≤ 12). In contrast, (ii) the "GPB" ions have suffered a very short interaction time (i.e. Δtint < 1

  15. Measurement of electrostatic potential variations between 2D materials using low-energy electron microscopy

    NASA Astrophysics Data System (ADS)

    de La Barrera, Sergio; Mende, Patrick; Li, Jun; Feenstra, Randall; Lin, Yu-Chuan; Robinson, Joshua; Vishwanath, Suresh; Xing, Huili

    Among the many properties that evolve as isolated 2D materials are brought together to form a heterostructure, rearrangement of charges between layers due to unintentional doping results in dipole fields at the interface, which critically affect the electronic properties of the structure. Here we report a method for directly measuring work function differences, and hence electrostatic potential variations, across the surface of 2D materials and heterostructures thereof using low energy electron microscopy (LEEM). Study of MoSe2 grown by molecular beam epitaxy on epitaxial graphene on SiC with LEEM reveals a large work function difference between the MoSe2 and the graphene, indicating charge transfer between the layers and a subsequent dipole layer. In addition to quantifying dipole effects between transition metal dichalcogenides and graphene, direct imaging of the surface, diffraction information, and the spectroscopic dependence of electron reflectivity will be discussed. This work was supported in part by the Center for Low Energy Systems Technology (LEAST), one of the six SRC STARnet Centers, sponsored by MARCO and DARPA.

  16. Analysis of the terrestrial ion foreshock: 2D Full-Particle simulation of a curved supercritical shock

    NASA Astrophysics Data System (ADS)

    Lembege, B.; Savoini, P.; Stienlet, J.

    2013-05-01

    Two distinct ion populations backstreaming into the solar wind have been clearly evidenced by various space missions within the quasi-perpendicular region of the ion foreshock located upstream of the Earth's Bow shock (i.e. for 45° ≤ Theta_Bn ≤ 90°, where Theta_Bn is the angle between the shock normal and the upstream magnetostatic field): (i) field-aligned ion beams (« FAB ») characterized by a gyrotropic distribution, and (ii) gyro-phase bunched ions («GPB »), characterized by a NON gyrotropic distribution. The origin of these backstreaming ions has not been clearly identified and is presently analyzed with the help of 2D PIC simulation of a curved shock, where full curvature effects, time of flight effects and both electrons and ions dynamics are fully described within a self consistent approach. Present simulations evidence that these two populations can be effectively created directly by the shock front without invoking microinstabilities. The analysis of both individual and statistical ion trajectories evidences that: (i) two new parameters, namely the interaction time DT_inter and distance of penetration L_depth into the shock wave, play a key role and allow to discriminate these two populations. "GPB" population is characterized by a very short interaction time (DT_inter = 1 to 2 Tci) in comparison to the "FAB" population (DT_inter = 2 Tci to 10 Tci) which moves back and forth between the upstream edge of the shock front and the overshoot, where tci is the upstream ion gyroperiod. (ii) the importance of the injection angle (i.e. the angle between the normal of the shock front and the gyration velocity when ions reach the shock) to understand how the reflection process takes place. (iii) "FAB" population drifts along the curved shock front scanning a large Theta_Bn range from 90°. (iv) "GPB" population is embedded within the "FAB" population near the shock front which explains the difficulty to identify such a population in the experimental

  17. Deep crustal structure of magma-rich passive margin as revealed by the Northeast GreenlandSPAN 2D seismic survey and airborne Full Tensor Gradiometry

    NASA Astrophysics Data System (ADS)

    Mazur, Stanislaw; Rippington, Stephen; Silva, Mercia; Houghton, Phill; Helwig, Jim

    2014-05-01

    The objective of our project was to integrate the results from the Northeast GreenlandSPAN™ 2D seismic survey with newly acquired airborne Full Tensor Gradiometry (FTG) and Magnetic potential field data over the Danmarkshaven Ridge area, NE Greenland. The potential field data were constrained by 32 long offset pre stack depth migrated seismic profiles selected from the Northeast GreenlandSPAN™ survey. The results provide a new insight in the deep crustal architecture of the Greenland passive margin. They also shed a new light on crustal-scale deformation and igneous activity in a magma-rich continental margin. The structural data set is based on the integrated interpretation of 2D seismic data and FTG data, which was further supplemented by the airborne magnetic data plus the gravity and magnetic shipborne data. 2D gravity and magnetic forward modelling was used for testing geological/seismic models against the potential field data. A regional Moho grid derived from 3D gravity inversion was as a starting point and reference for the 2D modelling. The resultant horizons from the 2D potential fields models were subsequently gridded to help create a 3D structural model. The computed residual signal from the 3D model, the difference between the observed gravity and the forward calculated model response, allowed the accuracy of the structural interpretation to be tested. The area is dominated by three structural trends: (1) N-S to NNE-SSW, (2) WNW-ESE, and (3) NW-SE. The first trend is represented by Early Cretaceous normal faults defining the Danmarkshaven Ridge whereas the second set of structures corresponds to the WNW-ESE oriented right-lateral strike slip faults. The third structural trend is delineated by the NW-SE oriented Greenland Fracture Zone (GFZ). Importantly, a distinct step in the COB suggests post-break-up reactivation of the GFZ with left-lateral kinematics. There is a good match between the modelled Moho and the GFZ suggesting its continuation

  18. Potential energy surface and quasiclassical trajectory studies of the N(2D)+H2 reaction

    NASA Astrophysics Data System (ADS)

    Pederson, Lisa A.; Schatz, George C.; Ho, Tak-San; Hollebeek, Timothy; Rabitz, Herschel; Harding, Lawrence B.; Lendvay, György

    1999-05-01

    We present a global potential energy surface for the 1A″ state of NH2 based on application of the reproducing kernel Hilbert space interpolation method to high quality ab initio (multireference configuration interaction) results. Extensive quasiclassical trajectory calculations are performed on this surface to study the N(2D)+H2/D2 reaction dynamics. Comparison is made with calculations on the lower level [first order configuration interaction (FOCI)] surface of Kobayashi, Takayanagi, Yokoyama, Sato, and Tsunashima (KTYST). We find a saddle point energy of 2.3 (1.9) kcal/mol for the perpendicular approach for the second order configuration interaction (SOCI) (SOCI with Davidson correction) surfaces, and a collinear stationary point energy of 5.5 (4.6) kcal/mol. The ordering of these stationary points is reversed compared to the corresponding FOCI results, and the only true reaction path on our surface is perpendicular. The primary reaction mechanism is determined to be C2v insertion to produce short lived (100-300 fs) NH2 intermediates. Angular distributions are found to be primarily forward-backward symmetric, with a slight bias towards backward scattering at low energies. Decay of the NH2's occurs before energy is fully randomized, so the product vibrational distributions are a little hotter than statistical—with vibrational population ratios NH(v″=1)/NH(v″=0)=0.8 and ND(v″=1)/ND(v″=0)=0.9 (near threshold). These ratios, and other aspects of the vibrational product distributions are in excellent agreement with recent laser induced fluorescence studies.

  19. 2D multi-parameter elastic seismic imaging by frequency-domain L1-norm full waveform inversion

    NASA Astrophysics Data System (ADS)

    Brossier, Romain; Operto, Stéphane; Virieux, Jean

    2010-05-01

    Full waveform inversion (FWI) is becoming a powerful and efficient tool to derive high-resolution quantitative models of the subsurface. In the frequency-domain, computationally efficient FWI algorithms can be designed for wide-aperture acquisition geometries by limiting inversion to few discrete frequencies. However, FWI remains an ill-posed and highly non-linear data-fitting procedure that is sensitive to noise, inaccuracies of the starting model and definition of multiparameter classes. The footprint of the noise in seismic imaging is conventionally mitigated by stacking highly redundant multifold data. However, when the data redundancy is decimated in the framework of efficient frequency-domain FWI, it is essential to assess the sensitivity of the inversion to noise. The impact of the noise in FWI, when applied to decimated data sets, has been marginally illustrated in the past and least-squares minimisation has remained the most popular approach. We investigate in this study the sensitivity of frequency-domain elastic FWI to noise for realistic onshore and offshore synthetic data sets contaminated by ambient random white noise. Four minimisation functionals are assessed in the framework of frequency domain FWI of decimated data: the classical least-square norm (L2), the least-absolute-values norm (L1), and some combinations of both (the Huber and the so-called Hybrid criteria). These functionals are implemented in a massively-parallel, 2D elastic frequency-domain FWI algorithm. A two-level hierarchical algorithm is implemented to mitigate the non-linearity of the inversion in complex environments. The first outer level consists of successive inversions of frequency groups of increasing high-frequency content. This level defines a multi-scale approach while preserving some data redundancy by means of simultaneous inversion of multiple frequencies. The second inner level used complex-valued frequencies for data preconditioning. This preconditioning controls the

  20. Differences in the Toxicological Potential of 2D versus Aggregated Molybdenum Disulfide in the Lung.

    PubMed

    Wang, Xiang; Mansukhani, Nikhita D; Guiney, Linda M; Ji, Zhaoxia; Chang, Chong Hyun; Wang, Meiying; Liao, Yu-Pei; Song, Tze-Bin; Sun, Bingbing; Li, Ruibin; Xia, Tian; Hersam, Mark C; Nel, André E

    2015-10-01

    2D molybdenum disulfide (MoS2 ) has distinct optical and electronic properties compared to aggregated MoS2 , enabling wide use of these materials for electronic and biomedical applications. However, the hazard potential of MoS2 has not been studied extensively. Here, a comprehensive analysis of the pulmonary hazard potential of three aqueous suspended forms of MoS2 -aggregated MoS2 (Agg-MoS2 ), MoS2 exfoliated by lithiation (Lit-MoS2 ), and MoS2 dispersed by Pluronic F87 (PF87-MoS2 )-is presented. No cytotoxicity is detected in THP-1 and BEAS-2B cell lines. However, Agg-MoS2 induces strong proinflammatory and profibrogenic responses in vitro. In contrast, Lit- and PF87-MoS2 have little or no effect. In an acute toxicity study in mice, Agg-MoS2 induces acute lung inflammation, while Lit-MoS2 and PF87-MoS2 have little or no effect. In a subchronic study, there is no evidence of pulmonary fibrosis in response to all forms of MoS2 . These data suggest that exfoliation attenuates the toxicity of Agg-MoS2 , which is an important consideration toward the safety evaluation and use of nanoscale MoS2 materials for industrial and biological applications. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Development of a PCR-based strategy for CYP2D6 genotyping including gene multiplication of worldwide potential use.

    PubMed

    Dorado, Pedro; Cáceres, Macarena; Pozo-Guisado, Eulalia; Wong, Ma-Li; Licinio, Julio; Llerena, Adrián

    2005-10-01

    There is growing consensus on the potential use of pharmacogenetics in clinical practice, and hopes have been expressed for application to the improvement of global health. However, two major challenges may lead to widening the "biotechnological gap" between the developing and the industrial world; first the unaffordability of some current technologies for poorer countries, and second the necessity of analyzing all described alleles for every clinical case due to the inability to predict the ethnic group of a given patient. Because of its role in the metabolism of a number of drugs, cytochrome P450 2D6 (CYP2D6) is an excellent candidate for use in the optimization of drug therapy. CYP2D6 is a highly polymorphic gene locus with more than 50 variant alleles, and subjects can be classified as poor metabolizers (PM), extensive metabolizers (EM), or ultrarapid metabolizers (UM) of a given CYP2D6 substrate. Several strategies and methods for CYP2D6 genotyping exist. Some, however, are expensive and laborious. The aim of this study was to design a PCR-based genotyping methodology to allow rapid, straightforward, and inexpensive identification of 90%-95% of CYP2D6 PM or UM genotypes for routine clinical use, independent of the individual's ethnic group. CYP2D6 is amplified in initial extra long PCRs (XL-PCRs), which subsequently undergo fragment-length polymorphism analysis for the determination of carriers of CYP2D6 allelic variants. The same XL-PCRs are also used for the determination of CYP2D6 multiplication and 2D6*5 allele (abolished activity). The application of this new strategy for the detection of CYP2D6 mutated alleles and multiplications to routine clinical analysis will enable the PM and UM phenotypes to be predicted and identified at a reasonable cost in a large number of individuals at most locations.

  2. Development of a PCR-based strategy for CYP2D6 genotyping including gene multiplication of worldwide potential use.

    PubMed

    Dorado, Pedro; Cáceres, Macarena C; Pozo-Guisado, Eulalia; Wong, Ma-Li; Licinio, Julio; Llerena, Adrian

    2005-10-01

    There is growing consensus on the potential use of pharmacogenetics in clinical practice, and hopes have been expressed for application to the improvement of global health. However, two major challenges may lead to widening the "biotechnological gap" between the developing and the industrial world;first the unaffordability of some current technologies for poorer countries, and second the necessity of analyzing all described alleles for every clinical case due to the inability to predict the ethnic group of a given patient. Because of its role in the metabolism of a number of drugs, cytochrome P450 2D6 (CYP2D6) is an excellent candidate for use in the optimization of drug therapy. CYP2D6 is a highly polymorphic gene locus with more than 50 variant alleles, and subjects can be classified as poor metabolizers (PM), extensive metabolizers (EM), or ultrarapid metabolizers (UM) of a given CYP2D6 substrate. Several strategies and methods for CYP2D6 genotyping exist. Some, however, are expensive and laborious. The aim of this study was to design a PCR-based genotyping methodology to allow rapid, straightforward, and inexpensive identification of 90%-95% of CYP2D6 PM or UM genotypes for routine clinical use, independent of the individual's ethnic group. CYP2D6 is amplified in initial extra long PCRs (XL-PCRs), which subsequently undergo fragment-length polymorphism analysis for the determination of carriers of CYP2D6 allelic variants. The same XL-PCRs are also used for the determination of CYP2D6 multiplication and 2D6*5 allele (abolished activity). The application of this new strategy for the detection of CYP2D6 mutated alleles and multiplications to routine clinical analysis will enable the PM and UM phenotypes to be predicted and identified at a reasonable cost in a large number of individuals at most locations.

  3. A new approach for the interpretation of self-potential data by 2-D inclined plate

    NASA Astrophysics Data System (ADS)

    Essa, Khalid S.; Elhussein, Mahmoud

    2017-01-01

    A new accurate technique has been developed to interpret self-potential (SP) data (d) measured along a profile by a two-dimensional (2-D) inclined plate-like body. The technique solves for the depth (z) to top and half-width (w) of the body, and is based on the second horizontal gradient (SHG) that is calculated at a number of window lengths. Using points symmetrically distributed about the origin point of the SP profile, the scheme derives and evaluates a function F at various window lengths from the measured SP anomaly profile. At a fixed window length (s), the depth corresponding to an assumed half-width is determined by solving a nonlinear equation in the form φ (d, s, w, z) = 0. The depths corresponding to all considered windows are then obtained at the assumed width. The standard deviation of these depths is calculated for this width. This process is repeated for various widths. The final solution (the depth and half-width) of the interpretive buried structure is that which achieves the least standard deviation. The validity and accuracy of the new scheme has been demonstrated on theoretical noise free and noisy SP data. It has been successfully applied to two real data, and it is found that the parameters estimated from the scheme described here are in good agreement with those reported in the published literature.

  4. Estimation of percentage breast tissue density: comparison between digital mammography (2D full field digital mammography) and digital breast tomosynthesis according to different BI-RADS categories

    PubMed Central

    Cavagnetto, F; Calabrese, M; Houssami, N

    2013-01-01

    Objective: To compare breast density estimated from two-dimensional full-field digital mammography (2D FFDM) and from digital breast tomosynthesis (DBT) according to different Breast Imaging–Reporting and Data System (BI-RADS) categories, using automated software. Methods: Institutional review board approval and written informed patient consent were obtained. DBT and 2D FFDM were performed in the same patients to allow within-patient comparison. A total of 160 consecutive patients (mean age: 50±14 years; mean body mass index: 22±3) were included to create paired data sets of 40 patients for each BI-RADS category. Automatic software (MedDensity©, developed by Giulio Tagliafico) was used to compare the percentage breast density between DBT and 2D FFDM. The estimated breast percentage density obtained using DBT and 2D FFDM was examined for correlation with the radiologists' visual BI-RADS density classification. Results: The 2D FFDM differed from DBT by 16.0% in BI-RADS Category 1, by 11.9% in Category 2, by 3.5% in Category 3 and by 18.1% in Category 4. These differences were highly significant (p<0.0001). There was a good correlation between the BI-RADS categories and the density evaluated using 2D FFDM and DBT (r=0.56, p<0.01 and r=0.48, p<0.01, respectively). Conclusion: Using DBT, breast density values were lower than those obtained using 2D FFDM, with a non-linear relationship across the BI-RADS categories. These data are relevant for clinical practice and research studies using density in determining the risk. Advances in knowledge: On DBT, breast density values were lower than with 2D FFDM, with a non-linear relationship across the classical BI-RADS categories. PMID:24029631

  5. 2D potential theory using complex algebra: new perspectives for interpretation of aeromagnetic data.

    NASA Astrophysics Data System (ADS)

    Le Maire, P.; Munschy, M.

    2016-12-01

    Source parameters determination using gravimetric or magnetic data is most often a qualitative exercise. For example, determination of the apparent inclination of magnetization is most often estimated by a trial and error approach. The development of potential field theory using complex algebra is able to better understand the effect of source parameters and to improve interpretations. 2D potential field equations can be written as complex functions of the complex variable outside bodies. This fundamental property in potential theory is the consequence that the corresponding functions are harmonic. In gravity and magnetism, potential, field and their derivatives are simple mathematical expressions and correspond to powers of the inverse of the distance for simple source's geometry. The attractive facet of this study is the graphical representation of the anomaly in the complex plane and the determination of the source parameters such as the geometry, dip, and apparent inclination. Gravimetric and magnetic anomalies correspond to loops passing through the origin. The shape of these curves only depends on the geometry of the source. For example, the complex magnetic anomaly of a cylinder has a power of -2 and the loop is a cardioid. For a dyke, the power is -1 and the loop is a circle. The dip of the dyke is represented by a rotation of the circle equal to the dip. In magnetism, the effect of apparent inclination of magnetization and regional field share the same behavior. Hence, it is easily shown that for a tilted dyke, the dip and the apparent inclination have the same effect on the function. Consequently, with data, it is not possible, to compute one of the two parameters without knowing the other. The effect of interaction between anomalies is determined by the division of a complex anomaly by its maximum value. The interaction creates an asymmetry of the complex function with respect to the real axis. To use these new complex functions for real gravimetric or

  6. CYP2D6 ultrarapid metabolizer genotype as a potential modifier of smoking behaviour.

    PubMed

    Saarikoski, S T; Sata, F; Husgafvel-Pursiainen, K; Rautalahti, M; Haukka, J; Impivaara, O; Järvisalo, J; Vainio, H; Hirvonen, A

    2000-02-01

    Some 3-10% of Caucasians are deficient in CYP2D6 metabolism (poor metabolizers), due to inheritance of two defective alleles, whereas amplification of the CYP2D6 gene results in ultrarapid metabolism in 1-2% of Caucasian populations. To examine the possible association between CYP2D6 polymorphism and individual smoking behaviour, we analysed the prevalence of CYP2D6 genotypes among 292 long-term heavy smokers, 382 individuals with more variable smoking histories, and 302 never-smokers. The prevalence of ultrarapid metabolizers in heavy smokers (7.9%) was twofold compared to individuals with variable smoking habits (3.7%; odds ratio 2.3, 95% confidence interval 1.2-4.4), and fourfold compared with never-smokers (2.0%) (odds ratio 4.2, 95% confidence interval 1.8-9.8). The frequency of poor metabolizer genotype was approximately 2%, in each smoker group. However, when men and women were studied separately, the prevalence of poor metabolizer genotype was higher in male never-smokers (3.6%) than in variable smokers (2.7%) and heavy smokers (2.2%). Moreover, a trend test, adjusted by age, gender and cancer status, revealed a significant trend for the increased tobacco usage with increased metabolic capacity. Our results are in agreement with the assumption that increased CYP2D6 activity may contribute to the probability of being addicted to smoking.

  7. The second to fourth digit ratio (2D:4D) in Saudi boys with autism: A potential screening tool.

    PubMed

    Al-Zaid, Felwah S; Alhader, AbdelFattah A; Al-Ayadhi, Laila Y

    2015-07-01

    Autism is a neurodevelopment disorder with a strikingly higher prevalence in boys than girls. There are many theories regarding this gender bias, and prenatal exposure to high levels of fetal testosterone (FT) may be a predisposing factor. The second to fourth digit ratio (2D:4D) is the only indirect measure that reflects this association postnatally. Thus, this study measured the lengths of the index finger (2D) and the ring finger (4D) and calculated the 2D:4D ratio. Subsequently, this ratio was used to indirectly determine the potential prenatal exposure to high levels of FT in autistic children. This case-control study was conducted with 60 male children with 31 individuals having classic-onset autism and 29 individuals serving as age-matched, healthy controls. The lengths of both the index (2D) and the ring (4D) fingers of the right hand of both autism and control groups were obtained using a scanner and the 2D:4D ratio was calculated. The 2D:4D ratio in the current study was significantly lower in boys with autism compared to the controls (p ≤ 0.001). This study demonstrates a significantly lower 2D:4D ratio in Saudi boys with autism, which indirectly suggests that these boys were exposed to high levels of prenatal FT. Accordingly, prenatal exposure to high levels of FT is a risk factor for the development of autism, and the postnatal measurement of the 2D:4D ratio could be a potential screening tool. Copyright © 2015. Published by Elsevier Ireland Ltd.

  8. Activated sludge model 2d calibration with full-scale WWTP data: comparing model parameter identifiability with influent and operational uncertainty.

    PubMed

    Machado, Vinicius Cunha; Lafuente, Javier; Baeza, Juan Antonio

    2014-07-01

    The present work developed a model for the description of a full-scale wastewater treatment plant (WWTP) (Manresa, Catalonia, Spain) for further plant upgrades based on the systematic parameter calibration of the activated sludge model 2d (ASM2d) using a methodology based on the Fisher information matrix. The influent was characterized for the application of the ASM2d and the confidence interval of the calibrated parameters was also assessed. No expert knowledge was necessary for model calibration and a huge available plant database was converted into more useful information. The effect of the influent and operating variables on the model fit was also studied using these variables as calibrating parameters and keeping the ASM2d kinetic and stoichiometric parameters, which traditionally are the calibration parameters, at their default values. Such an "inversion" of the traditional way of model fitting allowed evaluating the sensitivity of the main model outputs regarding the influent and the operating variables changes. This new approach is able to evaluate the capacity of the operational variables used by the WWTP feedback control loops to overcome external disturbances in the influent and kinetic/stoichiometric model parameters uncertainties. In addition, the study of the influence of operating variables on the model outputs provides useful information to select input and output variables in decentralized control structures.

  9. 2D modeling of DC potential structures induced by RF sheaths with transverse currents in front of ICRF antenna

    SciTech Connect

    Faudot, E.; Heuraux, S.; Colas, L.

    2005-09-26

    Understanding DC potential generation in front of ICRF antennas is crucial for long pulse high RF power systems. DC potentials are produced by sheath rectification of these RF potentials. To reach this goal, near RF parallel electric fields have to be computed in 3D and integrated along open magnetic field lines to yield a 2D RF potential map in a transverse plane. DC potentials are produced by sheath rectification of these RF potentials. As RF potentials are spatially inhomogeneous, transverse polarization currents are created, modifying RF and DC maps. Such modifications are quantified on a 'test map' having initially a Gaussian shape and assuming that the map remains Gaussian near its summit,the time behavior of the peak can be estimated analytically in presence of polarization current as a function of its width r0 and amplitude {phi}0 (normalized to a characteristic length for transverse transport and to the local temperature). A 'peaking factor' is built from the DC peak potential normalized to {phi}0, and validated with a 2D fluid code and a 2D PIC code (XOOPIC). In an unexpected way transverse currents can increase this factor. Realistic situations of a Tore Supra antenna are also studied, with self-consistent near fields provided by ICANT code. Basic processes will be detailed and an evaluation of the 'peaking factor' for ITER will be presented for a given configuration.

  10. 2D spatial profile measurements of potential fluctuation with heavy ion beam probe on the Large Helical Device

    NASA Astrophysics Data System (ADS)

    Shimizu, A.; Ido, T.; Nishiura, M.; Kato, S.; Ogawa, K.; Takahashi, H.; Igami, H.; Yoshimura, Y.; Kubo, S.; Shimozuma, T.

    2016-11-01

    Two-dimensional spatial profiles of potential fluctuation were measured with the heavy ion beam probe (HIBP) in the Large Helical Device (LHD). For 2D spatial profile measurements, the probe beam energy has to be changed, which requires the adjustment of many deflectors in the beam transport line to optimize the beam trajectory, since the transport line of LHD-HIBP system is long. The automatic beam adjustment system was developed, which allows us to adjust the beam trajectory easily. By analyzing coherence between potential fluctuation and magnetic probe signal, the noise level of the mode power spectrum of the potential fluctuation can be reduced. By using this method, the 2D spatial profile of potential fluctuation profile was successfully obtained.

  11. Enhancement of long-range correlations in a 2D vortex lattice by an incommensurate 1D disorder potential

    NASA Astrophysics Data System (ADS)

    Guillamon, I.; Vieira, S.; Suderow, H.; Cordoba, R.; Sese, J.; de Teresa, J. M.; Ibarra, R.

    In two dimensional (2D) systems, theory has proposed that random disorder destroys long range correlations driving a transition to a glassy state. Here, I will discuss new insights into this issue obtained through the direct visualization of the critical behaviour of a 2D superconducting vortex lattice formed in a thin film with a smooth 1D thickness modulation. Using scanning tunneling microscopy at 0.1K, we have tracked the modification in the 2D vortex arrangements induced by the 1D thickness modulation while increasing the vortex density by three orders of magnitude. Upon increasing the field, we observed a two-step order-disorder transition in the 2D vortex lattice mediated by the appearance of dislocations and disclinations and accompanied by an increase in the local vortex density fluctuations. Through a detailed analysis of correlation functions, we find that the transition is driven by the incommensurate 1D thickness modulation. We calculate the critical points and exponents and find that they are well above theoretical expectation for random disorder. Our results show that long range 1D correlations in random potentials enhance the stability range of the ordered phase in a 2D vortex lattice. Work supported by Spanish MINECO, CIG Marie Curie Grant, Axa Research Fund and FBBVA.

  12. The strategy for numerical solving of PIES without explicit calculation of singular integrals in 2D potential problems

    NASA Astrophysics Data System (ADS)

    Szerszeń, Krzysztof; Zieniuk, Eugeniusz

    2016-06-01

    The paper presents a strategy for numerical solving of parametric integral equation system (PIES) for 2D potential problems without explicit calculation of singular integrals. The values of these integrals will be expressed indirectly in terms of easy to compute non-singular integrals. The effectiveness of the proposed strategy is investigated with the example of potential problem modeled by the Laplace equation. The strategy simplifies the structure of the program with good the accuracy of the obtained solutions.

  13. Energy spectrum of a 2D Dirac oscillator in the presence of a constant magnetic field and an antidot potential

    NASA Astrophysics Data System (ADS)

    Akcay, Huseyin; Sever, Ramazan

    2016-07-01

    We investigate the energy spectrum and the corresponding eigenfunctions of a 2D Dirac oscillator confined by an antidot potential in the presence of a magnetic field and Aharonov-Bohm flux field. Analytical solutions are obtained and compared with the results of the Schrödinger equation found in the literature. Further, the dependence of the spectrum on the magnetic quantum number and on the repulsive potential is discussed.

  14. Line-source simulation for shallow-seismic data. Part 2: full-waveform inversion—a synthetic 2-D case study

    NASA Astrophysics Data System (ADS)

    Schäfer, M.; Groos, L.; Forbriger, T.; Bohlen, T.

    2014-09-01

    Full-waveform inversion (FWI) of shallow-seismic surface waves is able to reconstruct lateral variations of subsurface elastic properties. Line-source simulation for point-source data is required when applying algorithms of 2-D adjoint FWI to recorded shallow-seismic field data. The equivalent line-source response for point-source data can be obtained by convolving the waveforms with √{t^{-1}} (t: traveltime), which produces a phase shift of π/4. Subsequently an amplitude correction must be applied. In this work we recommend to scale the seismograms with √{2 r v_ph} at small receiver offsets r, where vph is the phase velocity, and gradually shift to applying a √{t^{-1}} time-domain taper and scaling the waveforms with r√{2} for larger receiver offsets r. We call this the hybrid transformation which is adapted for direct body and Rayleigh waves and demonstrate its outstanding performance on a 2-D heterogeneous structure. The fit of the phases as well as the amplitudes for all shot locations and components (vertical and radial) is excellent with respect to the reference line-source data. An approach for 1-D media based on Fourier-Bessel integral transformation generates strong artefacts for waves produced by 2-D structures. The theoretical background for both approaches is presented in a companion contribution. In the current contribution we study their performance when applied to waves propagating in a significantly 2-D-heterogeneous structure. We calculate synthetic seismograms for 2-D structure for line sources as well as point sources. Line-source simulations obtained from the point-source seismograms through different approaches are then compared to the corresponding line-source reference waveforms. Although being derived by approximation the hybrid transformation performs excellently except for explicitly back-scattered waves. In reconstruction tests we further invert point-source synthetic seismograms by a 2-D FWI to subsurface structure and evaluate

  15. Non-alcoholic fatty liver disease (NAFLD) potentiates autoimmune hepatitis in the CYP2D6 mouse model.

    PubMed

    Müller, Peter; Messmer, Marie; Bayer, Monika; Pfeilschifter, Josef M; Hintermann, Edith; Christen, Urs

    2016-05-01

    Non-alcoholic fatty liver disease (NAFLD) and its more severe development non-alcoholic steatohepatitis (NASH) are increasing worldwide. In particular NASH, which is characterized by an active hepatic inflammation, has often severe consequences including progressive fibrosis, cirrhosis, and eventually hepatocellular carcinoma (HCC). Here we investigated how metabolic liver injury is influencing the pathogenesis of autoimmune hepatitis (AIH). We used the CYP2D6 mouse model in which wild type C57BL/6 mice are infected with an Adenovirus expressing the major liver autoantigen cytochrome P450 2D6 (CYP2D6). Such mice display several features of human AIH, including interface hepatitis, formation of LKM-1 antibodies and CYP2D6-specific T cells, as well as hepatic fibrosis. NAFLD was induced with a high-fat diet (HFD). We found that pre-existing NAFLD potentiates the severity of AIH. Mice fed for 12 weeks with a HFD displayed increased cellular infiltration of the liver, enhanced hepatic fibrosis and elevated numbers of liver autoantigen-specific T cells. Our data suggest that a pre-existing metabolic liver injury constitutes an additional risk for the severity of an autoimmune condition of the liver, such as AIH.

  16. Putting a finger on potential predictors of oral contraceptive side effects: 2D:4D and middle-phalangeal hair.

    PubMed

    Oinonen, Kirsten A

    2009-06-01

    Many women experience emotional or physical side effects when taking oral contraceptives (OCs). Despite the potential impact on women's health and well-being, there are no valid methods to screen women for their risk of OC side effects. The present paper presents the results of two studies where anthropometric indicators of androgen exposure, 2D:4D and middle-phalangeal hair, were examined for their potential as predictors of OC side effects. In study 1, 2D:4D was associated with women's reports of a history of: (a) negative mood side effects; (b) discontinuation due to negative mood side effects; (c) specific mood side effects (i.e., crying, sadness, and altered trust in one's partners) and (d) specific physical side effects (i.e., headaches, fatigue, and decreased sex drive). In study 2, 2D:4D and/or middle-phalangeal hair was/were associated with a reported history of: (a) discontinuation due to negative mood side effects; (b) specific mood-related side effects (i.e., negative mood, disrupted sleep, increased aggression, and altered trust in one's partner) and (c) specific physical side effects (i.e., headaches, decreased menstrual cramps, and increased sex drive/arousal). The general pattern was that adverse OC side effects were experienced by women with lower 2D:4D and fewer middle-phalangeal hairs. Almost all relationships remained significant when response bias was controlled. These results suggest a possible role for prenatal testosterone exposure and both androgen action and sensitivity in women's experience of OC side effects. Furthermore, these two digit measures may be useful predictors of hormonal contraceptive side effects in women.

  17. Improving Cardiac Action Potential Measurements: 2D and 3D Cell Culture.

    PubMed

    Daily, Neil J; Yin, Yue; Kemanli, Pinar; Ip, Brian; Wakatsuki, Tetsuro

    2015-11-01

    Progress in the development of assays for measuring cardiac action potential is crucial for the discovery of drugs for treating cardiac disease and assessing cardiotoxicity. Recently, high-throughput methods for assessing action potential using induced pluripotent stem cell (iPSC) derived cardiomyocytes in both two-dimensional monolayer cultures and three-dimensional tissues have been developed. We describe an improved method for assessing cardiac action potential using an ultra-fast cost-effective plate reader with commercially available dyes. Our methods improve dramatically the detection of the fluorescence signal from these dyes and make way for the development of more high-throughput methods for cardiac drug discovery and cardiotoxicity.

  18. Existence and mass concentration of 2D attractive Bose-Einstein condensates with periodic potentials

    NASA Astrophysics Data System (ADS)

    Wang, Qingxuan; Zhao, Dun

    2017-02-01

    In this paper we consider a two-dimensional attractive Bose-Einstein condensate with periodic potential, described by Gross-Pitaevskii (GP) functional. By concentration-compactness lemma we show that minimizers of this functional exist when the interaction strength a satisfies a* < a 0, and there is no minimizer for a ≥a*. When a approaches a*, using concentration-compactness arguments again we obtain an optimal energy estimate depending on the shape of periodic potential. Moreover, we analyze the mass concentration.

  19. Weakly coupled bound state of 2-D Schrödinger operator with potential-measure.

    PubMed

    Kondej, Sylwia; Lotoreichik, Vladimir

    2014-12-15

    We consider a self-adjoint two-dimensional Schrödinger operator [Formula: see text], which corresponds to the formal differential expression[Formula: see text] where μ is a finite compactly supported positive Radon measure on [Formula: see text] from the generalized Kato class and [Formula: see text] is the coupling constant. It was proven earlier that [Formula: see text]. We show that for sufficiently small α the condition [Formula: see text] holds and that the corresponding unique eigenvalue has the asymptotic expansion[Formula: see text] with a certain constant [Formula: see text]. We also obtain a formula for the computation of [Formula: see text]. The asymptotic expansion of the corresponding eigenfunction is provided. The statements of this paper extend the results of Simon [41] to the case of potentials-measures. Also for regular potentials our results are partially new.

  20. Weakly coupled bound state of 2-D Schrödinger operator with potential-measure

    PubMed Central

    Kondej, Sylwia; Lotoreichik, Vladimir

    2014-01-01

    We consider a self-adjoint two-dimensional Schrödinger operator Hαμ, which corresponds to the formal differential expression−Δ−αμ, where μ is a finite compactly supported positive Radon measure on R2 from the generalized Kato class and α>0 is the coupling constant. It was proven earlier that σess(Hαμ)=[0,+∞). We show that for sufficiently small α the condition ♯σd(Hαμ)=1 holds and that the corresponding unique eigenvalue has the asymptotic expansionλ(α)=−(Cμ+o(1))exp⁡(−4παμ(R2)),α→0+, with a certain constant Cμ>0. We also obtain a formula for the computation of Cμ. The asymptotic expansion of the corresponding eigenfunction is provided. The statements of this paper extend the results of Simon [41] to the case of potentials-measures. Also for regular potentials our results are partially new. PMID:25843975

  1. Association of autonomic nervous system and EEG scalp potential during playing 2D Grand Turismo 5.

    PubMed

    Subhani, Ahmad Rauf; Likun, Xia; Saeed Malik, Aamir

    2012-01-01

    Cerebral activation and autonomic nervous system have importance in studies such as mental stress. The aim of this study is to analyze variations in EEG scalp potential which may influence autonomic activation of heart while playing video games. Ten healthy participants were recruited in this study. Electroencephalogram (EEG) and electrocardiogram (ECG) signals were measured simultaneously during playing video game and rest conditions. Sympathetic and parasympathetic innervations of heart were evaluated from heart rate variability (HRV), derived from the ECG. Scalp potential was measured by the EEG. The results showed a significant upsurge in the value theta Fz/alpha Pz (p<0.001) while playing game. The results also showed tachycardia while playing video game as compared to rest condition (p<0.005). Normalized low frequency power and ratio of low frequency/high frequency power were significantly increased while playing video game and normalized high frequency power sank during video games. Results showed synchronized activity of cerebellum and sympathetic and parasympathetic innervation of heart.

  2. Modeling and analysis of surface potential of single gate fully depleted SOI MOSFET using 2D-Poisson's equation

    NASA Astrophysics Data System (ADS)

    Mani, Prashant; Tyagi, Chandra Shekhar; Srivastav, Nishant

    2016-03-01

    In this paper the analytical solution of the 2D Poisson's equation for single gate Fully Depleted SOI (FDSOI) MOSFET's is derived by using a Green's function solution technique. The surface potential is calculated and the threshold voltage of the device is minimized for the low power consumption. Due to minimization of threshold voltage the short channel effect of device is suppressed and after observation we obtain the device is kink free. The structure and characteristics of SingleGate FDSOI MOSFET were matched by using MathCAD and silvaco respectively.

  3. FWT2D: A massively parallel program for frequency-domain full-waveform tomography of wide-aperture seismic data—Part 1: Algorithm

    NASA Astrophysics Data System (ADS)

    Sourbier, Florent; Operto, Stéphane; Virieux, Jean; Amestoy, Patrick; L'Excellent, Jean-Yves

    2009-03-01

    This is the first paper in a two-part series that describes a massively parallel code that performs 2D frequency-domain full-waveform inversion of wide-aperture seismic data for imaging complex structures. Full-waveform inversion methods, namely quantitative seismic imaging methods based on the resolution of the full wave equation, are computationally expensive. Therefore, designing efficient algorithms which take advantage of parallel computing facilities is critical for the appraisal of these approaches when applied to representative case studies and for further improvements. Full-waveform modelling requires the resolution of a large sparse system of linear equations which is performed with the massively parallel direct solver MUMPS for efficient multiple-shot simulations. Efficiency of the multiple-shot solution phase (forward/backward substitutions) is improved by using the BLAS3 library. The inverse problem relies on a classic local optimization approach implemented with a gradient method. The direct solver returns the multiple-shot wavefield solutions distributed over the processors according to a domain decomposition driven by the distribution of the LU factors. The domain decomposition of the wavefield solutions is used to compute in parallel the gradient of the objective function and the diagonal Hessian, this latter providing a suitable scaling of the gradient. The algorithm allows one to test different strategies for multiscale frequency inversion ranging from successive mono-frequency inversion to simultaneous multifrequency inversion. These different inversion strategies will be illustrated in the following companion paper. The parallel efficiency and the scalability of the code will also be quantified.

  4. Cariprazine, an orally active D2/D3 receptor antagonist, for the potential treatment of schizophrenia, bipolar mania and depression.

    PubMed

    Gründer, Gerhard

    2010-07-01

    Cariprazine (RGH-188), which is being codeveloped by Gedeon Richter Ltd, Forest Laboratories Inc and Mitsubishi Tanabe Pharma Corp, is a novel putative antipsychotic drug that exerts partial agonism at dopamine D2/D3 receptors, with preferential binding to D3 receptors, and partial agonism at serotonin 5-HT1A receptors. Its activity at D2/D3 receptors may be lower than that of the prototype partial agonist aripiprazole. The antipsychotic activity of cariprazine was demonstrated in animal models, and data also suggest that the propensity for extrapyramidal side effects is low and that the drug may have procognitive properties. Cariprazine is rapidly absorbed, with high oral bioavailability and a long plasma elimination t1/2. Cariprazine is in phase III clinical trials in patients with schizophrenia and in patients with bipolar disorder. Data from phase II trials in patients with schizophrenia and bipolar mania indicate that the drug has antipsychotic and antimanic properties that are superior to placebo. With its unique receptor affinity profile, cariprazine may represent a potential enrichment of the therapeutic armamentarium for schizophrenia and affective disorders. Its activity against the cognitive deficits associated with schizophrenia has to be carefully investigated.

  5. Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries.

    PubMed

    Jena, Naresh K; Araujo, Rafael B; Shukla, Vivekanand; Ahuja, Rajeev

    2017-05-17

    Borophene, single atomic-layer sheet of boron ( Science 2015 , 350 , 1513 ), is a rather new entrant into the burgeoning class of 2D materials. Borophene exhibits anisotropic metallic properties whereas its hydrogenated counterpart borophane is reported to be a gapless Dirac material lying on the same bench with the celebrated graphene. Interestingly, this transition of borophane also rendered stability to it considering the fact that borophene was synthesized under ultrahigh vacuum conditions on a metallic (Ag) substrate. On the basis of first-principles density functional theory computations, we have investigated the possibilities of borophane as a potential Li/Na-ion battery anode material. We obtained a binding energy of -2.58 (-1.08 eV) eV for Li (Na)-adatom on borophane and Bader charge analysis revealed that Li(Na) atom exists in Li(+)(Na(+)) state. Further, on binding with Li/Na, borophane exhibited metallic properties as evidenced by the electronic band structure. We found that diffusion pathways for Li/Na on the borophane surface are anisotropic with x direction being the favorable one with a barrier of 0.27 and 0.09 eV, respectively. While assessing the Li-ion anode performance, we estimated that the maximum Li content is Li0.445B2H2, which gives rises to a material with a maximum theoretical specific capacity of 504 mAh/g together with an average voltage of 0.43 V versus Li/Li(+). Likewise, for Na-ion the maximum theoretical capacity and average voltage were estimated to be 504 mAh/g and 0.03 V versus Na/Na(+), respectively. These findings unambiguously suggest that borophane can be a potential addition to the map of Li and Na-ion anode materials and can rival some of the recently reported 2D materials including graphene.

  6. Layer Dependence and Light Tuning Surface Potential of 2D MoS2 on Various Substrates.

    PubMed

    Li, Feng; Qi, Junjie; Xu, Minxuan; Xiao, Jiankun; Xu, Yuliang; Zhang, Xiankun; Liu, Shuo; Zhang, Yue

    2017-04-01

    Here surface potential of chemical vapor deposition (CVD) grown 2D MoS2 with various layers is reported, and the effect of adherent substrate and light illumination on surface potential of monolayer MoS2 are investigated. The surface potential of MoS2 on Si/SiO2 substrate decreases from 4.93 to 4.84 eV with the increase in the number of layer from 1 to 4 or more. Especially, the surface potentials of monolayer MoS2 are strongly dependent on its adherent substrate, which are determined to be 4.55, 4.88, 4.93, 5.10, and 5.50 eV on Ag, graphene, Si/SiO2 , Au, and Pt substrates, respectively. Light irradiation is introduced to tuning the surface potential of monolayer MoS2 , with the increase in light intensity, the surface potential of MoS2 on Si/SiO2 substrate decreases from 4.93 to 4.74 eV, while increases from 5.50 to 5.56 eV on Pt substrate. The I-V curves on vertical of monolayer MoS2 /Pt heterojunction show the decrease in current with the increase of light intensity, and Schottky barrier height at MoS2 /Pt junctions increases from 0.302 to 0.342 eV. The changed surface potential can be explained by trapped charges on surface, photoinduced carriers, charge transfer, and local electric field.

  7. Potential 2D thermoelectric materials ATeI (A=Sb and Bi) monolayers from a first-principles study.

    PubMed

    Guo, San-Dong; Zhang, Ai-Xia; Li, Hui-Chao

    2017-08-21

    Lots of two-dimensional (2D) materials have been predicted theoretically, and further confirmed in experiment, which have wide applications in nanoscale electronic, optoelectronic and thermoelectric devices. In this work, the thermoelectric properties of ATeI (A=Sb and Bi) monolayers are systematically investigated according to semiclassical Boltzmann transport theory. It is found that spin-orbit coupling (SOC) has important effects on electronic transport coefficients in p-type doping, but neglectful influences on n-type ones. The room-temperature sheet thermal conductance is 14.2 $\\mathrm{W K^{-1}}$ for SbTeI and 12.6 $\\mathrm{W K^{-1}}$ for BiTeI, which are lower than ones of most well-known 2D materials, such as transition-metal dichalcogenide, group IV-VI, group-VA and group-IV monolayers. The very low sheet thermal conductance of ATeI (A=Sb and Bi) monolayers is mainly due to small group velocities and short phonon lifetimes. The strongly polarized covalent bonds between A and Te or I atoms induce strong phonon anharmonicity, which gives rise to low lattice thermal conductivity. It is found that the high-frequency optical branches contribute significantly to the total thermal conductivity, which is obviously different from usual picture with little contribution from optical branches. According to cumulative lattice thermal conductivity with respect to phonon mean free path (MFP), it is difficulty to further reduce lattice thermal conductivity by nanostructures. Finally, possible thermoelectric figure of merit $ZT$ values of ATeI (A=Sb and Bi) monolayers are calculated. It is found that the p-type doping has more excellent thermoelectric properties than n-type doping. At room temperature, the peak $ZT$ can reach 1.11 for SbTeI and 0.87 for BiTeI, respectively. These results make us believe that ATeI (A=Sb and Bi) monolayers may be potential 2D thermoelectric materials, and can stimulate further experimental works to synthesize these monolayers. © 2017 IOP

  8. On the potential of 2-D-Video Disdrometer technique to measure micro physical parameters of solid precipitation

    NASA Astrophysics Data System (ADS)

    Bernauer, F.; Hürkamp, K.; Rühm, W.; Tschiersch, J.

    2015-03-01

    Detailed characterization and classification of precipitation is an important task in atmospheric research. Line scanning 2-D-video disdrometer technique is well established for rain observations. The two orthogonal views taken of each hydrometeor passing the sensitive area of the instrument qualify this technique especially for detailed characterization of non symmetric solid hydrometeors. However, in case of solid precipitation problems related to the matching algorithm have to be considered and the user must be aware of the limited spacial resolution when size and shape descriptors are analyzed. This work has the aim of clarifying the potential of 2-D-video disdrometer technique in deriving size, velocity and shape parameters from single recorded pictures. The need of implementing a matching algorithm suitable for mixed and solid phase precipitation is highlighted as an essential step in data evaluation. For this purpose simple reproducible experiments with solid steel spheres and irregularly shaped styrofoam particles are conducted. Self-consistency of shape parameter measurements is tested in 40 cases of real snow fall. As result it was found, that reliable size and shape characterization with a relative standard deviation of less than 5% is only possible for particles larger than 1 mm. For particles between 0.5 and 1.0 mm the relative standard deviation can grow up to 22% for the volume, 17% for size parameters and 14% for shape descriptors. Testing the adapted matching algorithm with a reproducible experiment with styrofoam particles a mismatch probability of less than 2.5% was found. For shape parameter measurements in case of real solid phase precipitation the 2DVD shows self-consistent behavior.

  9. Fine-scale thermohaline ocean structure retrieved with 2-D prestack full-waveform inversion of multichannel seismic data: Application to the Gulf of Cadiz (SW Iberia)

    NASA Astrophysics Data System (ADS)

    Dagnino, D.; Sallarès, V.; Biescas, B.; Ranero, C. R.

    2016-08-01

    This work demonstrates the feasibility of 2-D time-domain, adjoint-state acoustic full-waveform inversion (FWI) to retrieve high-resolution models of ocean physical parameters such as sound speed, temperature and salinity. The proposed method is first described and then applied to prestack multichannel seismic (MCS) data acquired in the Gulf of Cadiz (SW Iberia) in 2007 in the framework of the Geophysical Oceanography project. The inversion strategy flow includes specifically designed data preconditioning for acoustic noise reduction, followed by the inversion of sound speed in the shotgather domain. We show that the final sound speed model has a horizontal resolution of ˜ 70 m, which is two orders of magnitude better than that of the initial model constructed with coincident eXpendable Bathy Thermograph (XBT) data, and close to the theoretical resolution of O(λ). Temperature (T) and salinity (S) are retrieved with the same lateral resolution as sound speed by combining the inverted sound speed model with the thermodynamic equation of seawater and a local, depth-dependent T-S relation derived from regional conductivity-temperature-depth (CTD) measurements of the National Oceanic and Atmospheric Administration (NOAA) database. The comparison of the inverted T and S models with XBT and CTD casts deployed simultaneously to the MCS acquisition shows that the thermohaline contrasts are resolved with an accuracy of 0.18oC for temperature and 0.08 PSU for salinity. The combination of oceanographic and MCS data into a common, pseudo-automatic inversion scheme allows to quantitatively resolve submeso-scale features that ought to be incorporated into larger-scale ocean models of oceans structure and circulation.

  10. Identification and validation of potential new biomarkers for prostate cancer diagnosis and prognosis using 2D-DIGE and MS.

    PubMed

    Geisler, Cordelia; Gaisa, Nadine T; Pfister, David; Fuessel, Susanne; Kristiansen, Glen; Braunschweig, Till; Gostek, Sonja; Beine, Birte; Diehl, Hanna C; Jackson, Angela M; Borchers, Christoph H; Heidenreich, Axel; Meyer, Helmut E; Knüchel, Ruth; Henkel, Corinna

    2015-01-01

    This study was designed to identify and validate potential new biomarkers for prostate cancer and to distinguish patients with and without biochemical relapse. Prostate tissue samples analyzed by 2D-DIGE (two-dimensional difference in gel electrophoresis) and mass spectrometry (MS) revealed downregulation of secernin-1 (P<0.044) in prostate cancer, while vinculin showed significant upregulation (P<0.001). Secernin-1 overexpression in prostate tissue was validated using Western blot and immunohistochemistry while vinculin expression was validated using immunohistochemistry. These findings indicate that secernin-1 and vinculin are potential new tissue biomarkers for prostate cancer diagnosis and prognosis, respectively. For validation, protein levels in urine were also examined by Western blot analysis. Urinary vinculin levels in prostate cancer patients were significantly higher than in urine from nontumor patients (P=0.006). Using multiple reaction monitoring-MS (MRM-MS) analysis, prostatic acid phosphatase (PAP) showed significant higher levels in the urine of prostate cancer patients compared to controls (P=0.012), while galectin-3 showed significant lower levels in the urine of prostate cancer patients with biochemical relapse, compared to those without relapse (P=0.017). Three proteins were successfully differentiated between patients with and without prostate cancer and patients with and without relapse by using MRM. Thus, this technique shows promise for implementation as a noninvasive clinical diagnostic technique.

  11. Identification and Validation of Potential New Biomarkers for Prostate Cancer Diagnosis and Prognosis Using 2D-DIGE and MS

    PubMed Central

    Geisler, Cordelia; Gaisa, Nadine T.; Pfister, David; Fuessel, Susanne; Kristiansen, Glen; Braunschweig, Till; Gostek, Sonja; Beine, Birte; Diehl, Hanna C.; Jackson, Angela M.; Borchers, Christoph H.; Heidenreich, Axel; Meyer, Helmut E.; Knüchel, Ruth; Henkel, Corinna

    2015-01-01

    This study was designed to identify and validate potential new biomarkers for prostate cancer and to distinguish patients with and without biochemical relapse. Prostate tissue samples analyzed by 2D-DIGE (two-dimensional difference in gel electrophoresis) and mass spectrometry (MS) revealed downregulation of secernin-1 (P < 0.044) in prostate cancer, while vinculin showed significant upregulation (P < 0.001). Secernin-1 overexpression in prostate tissue was validated using Western blot and immunohistochemistry while vinculin expression was validated using immunohistochemistry. These findings indicate that secernin-1 and vinculin are potential new tissue biomarkers for prostate cancer diagnosis and prognosis, respectively. For validation, protein levels in urine were also examined by Western blot analysis. Urinary vinculin levels in prostate cancer patients were significantly higher than in urine from nontumor patients (P = 0.006). Using multiple reaction monitoring-MS (MRM-MS) analysis, prostatic acid phosphatase (PAP) showed significant higher levels in the urine of prostate cancer patients compared to controls (P = 0.012), while galectin-3 showed significant lower levels in the urine of prostate cancer patients with biochemical relapse, compared to those without relapse (P = 0.017). Three proteins were successfully differentiated between patients with and without prostate cancer and patients with and without relapse by using MRM. Thus, this technique shows promise for implementation as a noninvasive clinical diagnostic technique. PMID:25667921

  12. Green Function Calculation for Full-potential Multiple Scattering Methods

    NASA Astrophysics Data System (ADS)

    Wang, Yang; Stocks, G. Malcolm; Nicholson, Don

    2001-03-01

    The Green function in the multiple scattering theory of Korringa(J.Korringa, Physica) 13, 392 (1947)., Kohn and Rostoker(W.Kohn and N.Rostoker, Phys. Rev.) 94, 1111 (1954). provides a very convenient approach to the electronic structure calculation for solids. The Green function was originally developed for muffin-tin potentials(J.S. Faulkner and G.M. Stocks, Phys. Rev.) B 21, 3222 (1980)., but can be generalized to the full potential case in which the one-electron potential associated with each atom is of arbitrary geometric shape. In this talk, we present our numerical techniques for Green function calculation in our newly developed full potential multiple scattering method code. We test the calculated Green function against the analytical expression for the case of three dimensional space filling simple analytic potentials. We show how the surface integral technique is used for the calculation of the single site scattering matrices and irregular solutions. We also discuss the L-convergence properties of the Green function.

  13. Formation of Accelerated Backstreaming Particles within the Quasi-perpendicular Ion Terrestrial Foreshock: 2D Full-Particle and Test-particles simulations

    NASA Astrophysics Data System (ADS)

    Savoini, P.; Lembege, B.

    2016-12-01

    Backstreaming ion populations are observed upstream of the Terrestrial bow shock and form the ion foreshock. Two distinct populations have been firmly identified by spacecrafts within the quasi-perpendicular shock region (i.e. for 45° ≤ ΘBn ≤ 90°, where ΘBn is the angle between the shock normal and the upstream magnetostatic field): so called (i) field-aligned ion beams (« FAB ») characterized by a gyrotropic distribution, and (ii) gyro-phase bunched ions («GPB »), characterized by a NON gyrotropic distribution.The origin of these backstreaming ions is still an important unresolved question which can be partially analyzed with the help of 2D PIC simulation of a curved shock, where full curvature effects, time of flight effects and both electrons and ions dynamics are fully included by a self consistent approach. Our previous analysis (Savoini et Lembege, 2015) has evidenced that these two populations can be generated directly by the macroscopic fields at the shock front itself. Present results based on ion trajectories analysis confirm: (i) the importance of the interaction time ΔTinter spent by ions within the shock front. "GPB" population is characterized by a very short interaction time (ΔTinter = 1 to 2 tci) in comparison to the "FAB" population (ΔTinter = 2 tci to 10 tci), where tci is the upstream ion gyroperiod. (ii) the key role of the injection angle (i.e. defined between the normal of the shock front and the gyration velocity at the time incoming ions hit the shock front) which strongly differs between FAB and GPB ions. (iii) that "FAB" ions drift along the shock front and « scan » a large ΘBn range (up to 20°) which explains the loss of their initial gyro-phase, before being re-injected into the upstream region. Moreover, our test-particule simulations evidence the importance of the shock wave profile for both the « FAB » and « GPB » populations. Such results show that the reflection process is not continuous in time and in space

  14. Origin and acceleration mechanisms of gyrotropic/non gyrotropic ion populations in the Earth's quasi-perpendicular Ion Foreshock: Full-particle 2D simulation results

    NASA Astrophysics Data System (ADS)

    Savoini, Philippe; Lembege, Bertrand

    The ion foreshock located upstream of the Earth's bow shock is populated with ions reflected back by the shock front with an high energy gain. In-situ spacecraft measurements have clearly established the existence of two distinct populations in the foreshock upstream of the quasi-perpendicular shock region (i.e. for 45(o) ≤ Theta_{Bn} ≤ 90(o) , where Theta_{Bn} is the angle between the shock normal and the upstream magnetostatic field): (i) field-aligned ion beams (or ‘FAB’) characterized by a gyrotropic distribution, and (ii) gyro-phase bunched ions (or ‘GPB’) characterized by a NON gyrotropic distribution and with a non-vanishing perpendicular bulk velocity. The use of 2D PIC simulations of a curved shock, where full curvature effects and time of flight effects are fully described, has evidenced that the shock front itself can be the possible source of the different backstreaming ions. Our analysis evidences that both populations can be discriminated in terms of interaction time (Δinter) and distance of penetration within the shock front, in particular that "GPB" and ‘FAB’ populations are characterized by a short (Delta_{inter}= 1 to 2 tau_{ci}) and much larger (Delta_{inter}= 1 to 10 tau_{ci}) interaction time respectively, where tau_{ci} is the ion upstream gyroperiod. This discrimination allows a deeper statistical analysis which evidences that: (i) backstreaming ions are splitted into both "FAB" and "GPB populations" depending on their injection angle when hitting the shock front (i.e. defined between the local normal to the shock front and the gyration velocity vector at the time ions hit the front). (ii) As a consequence, ion trajectories strongly differ between the "FAB" and "GPB" populations at the shock front. In particular, "FAB" ions suffer multi-bounces along the curved front whereas "GPB" ions make only one bounce. Such differences can explain why the "FAB" population loses their gyro-phase coherency and become gyrotropic which is

  15. Origin and acceleration mechanisms of backstreaming ion populations in the Earth's quasi-perpendicular Ion Foreshock: Full-particle 2D simulation results

    NASA Astrophysics Data System (ADS)

    Savoini, Philippe; Lembege, Bertrand

    2014-05-01

    The ion foreshock located upstream of the Earth's bow shock is populated with ions reflected back by the shock front with an high energy gain. In-situ spacecraft measurements have clearly established the existence of two distinct populations in the foreshock upstream of the quasi-perpendicular shock region (i.e. for 45° ≤ ΘBn ≤ 90° , where ΘBnis the angle between the shock normal and the upstream magnetostatic field): (i) field-aligned ion beams (or ' FAB ') characterized by a gyrotropic distribution, and (ii) gyro-phase bunched ions (or ' GPB ') characterized by a NON gyrotropic distribution, which exhibits a non-vanishing perpendicular bulk velocity. The use of 2D PIC simulations of a curved shock, where full curvature effects, time of flight effects and both electrons and ions dynamics are fully described, has evidenced that the shock front itself can be the possible source of the different backstreaming ions. Our analysis evidences the importance of the interaction time (Δinter) with the shock front, in particular ' GPB ' and ' FAB ' populations are characterized by a short (Δinter= 1 to 2 τci) and much larger (Δinter= 1 to 10 τci) interaction time respectively, where τci is the ion upstream gyroperiod. This discrimination allows a deeper statistical analysis: (i) backstreaming ions are splitted into both ' FAB ' and ' GPB ' populations depending on their injection angle when hitting the shock front (i.e. defined between the local normal to the shock front and the gyration velocity vector at the time ions hit the front). (ii) As a consequence, ion trajectories strongly differ between the ' FAB ' and ' GPB ' populations at the shock front. In particular, ' FAB ' ions suffer multi-bounces along the curved front whereas ' GPB ' ions make only one bounce. Such differences can explain why the ' FAB ' population loses their gyro-phase coherency and become gyrotropic which is not the case for the ' GPB '. As also evidenced by these simulations, the

  16. Formation of gyrotropic and non gyrotropic field-aligned beams in the Earth's quasi-perpendicular Ion Foreshock: Full-particle 2D simulation results

    NASA Astrophysics Data System (ADS)

    Savoini, P.; Lembege, B.

    2013-12-01

    The ion foreshock located upstream of the Earth's bow shock is populated with ions reflected back by the shock front with an high energy gain. In-situ spacecraft measurements have clearly established the existence of two distinct populations in the foreshock upstream of quasi-perpendicular shock region (i.e. for 45° ≤ ΘBn≤ 90°, where ΘBn is the angle between the shock normal and the upstream magnetostatic field): (i) field-aligned (';FAB') ion beams characterized by a gyrotropic distribution, and (ii) gyro-phase bunched (';GPB') ions characterized by a NON gyrotropic distribution, which exhibits a non-vanishing perpendicular bulk velocity. The purpose of the present work is to identify the possible sources of the different backstreaming ions and is based on the use of 2D PIC simulations of a curved shock, where full curvature effects, time of flight effects and both electrons and ions dynamics are fully described by a self consistent approach. Our analysis evidences that the two populations mentionned above may have different origins identified both in terms of interaction time and distance of penetration within the shock front. In particular, ours simulations evidence that "GPB" and ';FAB' populations are characterized by a short (Δinter= 1 to 2 tci) and much larger (Δinter= 1 to 10 tci) interaction time respectively, where τci is the ion upstream gyroperiod. In addition, a deeper statistical analysis of ion trajectories evidences that: (i) both populations can be discriminated in terms of injection angle into the shock front (i.e. defined between the local normal to the shock front and the gyration velocity vector at the time ions reach the front). Such a behavior explains how reflected ions can be splitted in the observed two populations "FAB" and "GPB". (ii) ion trajectories strongly differ between the "FAB" and "GPB" populations at the shock front. In particular, ';FAB' ions suffer multi-bounces whereas ';GPB '; ions make only one bounce. Such

  17. Full-particle 2-D Simulations of the Ion Foreshock associated to a Supercritical Quasi-perpendicular Curved Collisionless Shock : Origin of Backstreaming Energetic Particles

    NASA Astrophysics Data System (ADS)

    Savoini, P.; Lembege, B.

    2014-12-01

    The ion foreshock located upstream of the Earth's bow shock is populated with ions reflected back by the shock front. In-situ spacecraft measurements have clearly established the existence of two distinct populations in the upstream of the quasi-perpendicular shock region (i.e. for 45o ≤ ΘBn≤ 90o, where ΘBn is the angle between the shock normal and the upstream magnetostatic field): (i) field-aligned ion beams (or 'FAB') characterized by a gyrotropic distribution, and (ii) gyro-phase bunched ions (or 'GPB') characterized by a NON gyrotropic distribution, which exhibits a non-vanishing perpendicular bulk velocity. The use of 2D PIC simulations where full curvature effects, time of flight effects and both electrons and ions dynamics are fully described, has evidenced that the shock front itself can be the possible source of these two characteristic populations. A recent analysis has evidenced that both populations can be discriminated in terms of interaction time (Δtinter) with the shock front. 'GPB' and 'FAB' populations are characterized by a short (Δtinter ~ 1 τci) and much larger (Δtinter ≥ 2 τci) interaction time respectively, where τci is the ion upstream gyroperiod. In addition, present statistical results evidence that: (i) backstreaming ions are splitted into 'FAB' and 'GPB' populations depending on their injection angle when hitting the shock front (defined between the local normal to the shock front and the gyration velocity vector). (ii) As a consequence, ion trajectories strongly differ between the 'FAB' and 'GPB' populations at the shock front. In particular, 'FAB' ions suffer multi-bounces along the curved front whereas 'GPB' ions make only one bounce. Such differences may explain why the 'FAB' population loses their gyro-phase coherency and become gyrotropic which is not the case for the 'GPB'. Then, the differences observed between 'FAB' and 'GPB' populations do not involve some distinct reflection processes as often claimed in the

  18. Simple Fabrication Process for 2D ZnO Nanowalls and Their Potential Application as a Methane Sensor

    PubMed Central

    Chen, Tse-Pu; Chang, Sheng-Po; Hung, Fei-Yi; Chang, Shoou-Jinn; Hu, Zhan-Shuo; Chen, Kuan-Jen

    2013-01-01

    Two-dimensional (2D) ZnO nanowalls were prepared on a glass substrate by a low-temperature thermal evaporation method, in which the fabrication process did not use a metal catalyst or the pre-deposition of a ZnO seed layer on the substrate. The nanowalls were characterized for their surface morphology, and the structural and optical properties were investigated using scanning electron microscopy (SEM), X-ray diffraction (XRD), transmission electron microscopy (TEM), and photoluminescence (PL). The fabricated ZnO nanowalls have many advantages, such as low growth temperature and good crystal quality, while being fast, low cost, and easy to fabricate. Methane sensor measurements of the ZnO nanowalls show a high sensitivity to methane gas, and rapid response and recovery times. These unique characteristics are attributed to the high surface-to-volume ratio of the ZnO nanowalls. Thus, the ZnO nanowall methane sensor is a potential gas sensor candidate owing to its good performance. PMID:23519350

  19. Simple fabrication process for 2D ZnO nanowalls and their potential application as a methane sensor.

    PubMed

    Chen, Tse-Pu; Chang, Sheng-Po; Hung, Fei-Yi; Chang, Shoou-Jinn; Hu, Zhan-Shuo; Chen, Kuan-Jen

    2013-03-20

    Two-dimensional (2D) ZnO nanowalls were prepared on a glass substrate by a low-temperature thermal evaporation method, in which the fabrication process did not use a metal catalyst or the pre-deposition of a ZnO seed layer on the substrate. The nanowalls were characterized for their surface morphology, and the structural and optical properties were investigated using scanning electron microscopy (SEM), X-ray diffraction (XRD), transmission electron microscopy (TEM), and photoluminescence (PL). The fabricated ZnO nanowalls have many advantages, such as low growth temperature and good crystal quality, while being fast, low cost, and easy to fabricate. Methane sensor measurements of the ZnO nanowalls show a high sensitivity to methane gas, and rapid response and recovery times. These unique characteristics are attributed to the high surface-to-volume ratio of the ZnO nanowalls. Thus, the ZnO nanowall methane sensor is a potential gas sensor candidate owing to its good performance.

  20. A parallel algorithm for 2D visco-acoustic frequency-domain full-waveform inversion: application to a dense OBS data set

    NASA Astrophysics Data System (ADS)

    Sourbier, F.; Operto, S.; Virieux, J.

    2006-12-01

    We present a distributed-memory parallel algorithm for 2D visco-acoustic full-waveform inversion of wide-angle seismic data. Our code is written in fortran90 and use MPI for parallelism. The algorithm was applied to real wide-angle data set recorded by 100 OBSs with a 1-km spacing in the eastern-Nankai trough (Japan) to image the deep structure of the subduction zone. Full-waveform inversion is applied sequentially to discrete frequencies by proceeding from the low to the high frequencies. The inverse problem is solved with a classic gradient method. Full-waveform modeling is performed with a frequency-domain finite-difference method. In the frequency-domain, solving the wave equation requires resolution of a large unsymmetric system of linear equations. We use the massively parallel direct solver MUMPS (http://www.enseeiht.fr/irit/apo/MUMPS) for distributed-memory computer to solve this system. The MUMPS solver is based on a multifrontal method for the parallel factorization. The MUMPS algorithm is subdivided in 3 main steps: a symbolic analysis step that performs re-ordering of the matrix coefficients to minimize the fill-in of the matrix during the subsequent factorization and an estimation of the assembly tree of the matrix. Second, the factorization is performed with dynamic scheduling to accomodate numerical pivoting and provides the LU factors distributed over all the processors. Third, the resolution is performed for multiple sources. To compute the gradient of the cost function, 2 simulations per shot are required (one to compute the forward wavefield and one to back-propagate residuals). The multi-source resolutions can be performed in parallel with MUMPS. In the end, each processor stores in core a sub-domain of all the solutions. These distributed solutions can be exploited to compute in parallel the gradient of the cost function. Since the gradient of the cost function is a weighted stack of the shot and residual solutions of MUMPS, each processor

  1. Are the Animal Welfare Acts achieving their full potential?

    PubMed

    2016-07-30

    A decade has passed since the Animal Welfare Act 2006 and the Animal Health and Welfare (Scotland) Act 2006 became law. A session at this year's Animal Welfare Foundation Discussion Forum examined the successes and limitations of the Acts and whether they are working to their full potential. Further discussions centred on the keeping of non-traditional companion animals as pets and whether greater regulation of the pet trade is needed. Laura Honey reports. British Veterinary Association.

  2. Full-potential multiple-scattering theory without structure constants

    NASA Astrophysics Data System (ADS)

    Nesbet, R. K.

    1992-10-01

    A form of full-potential multiple-scattering theory for electrons in solids or molecules has recently been proposed in which the structure constants characteristic of standard theory (Korringa-Kohn-Rostoker) do not occur. This formalism was derived from the Lippmann-Schwinger integral equation and has been called the Green-function cellular method. It is shown here that this formalism is a restatement of the tail-cancellation condition of Andersen, applied originally in the context of his muffin-tin-orbital construction, using a local spherical approximation to the potential function in the Schrödinger equation. This was generalized to the atomic-cell orbital (ACO) construction for the full-potential problem by the present author. The equations of this method are derived here directly from the ACO tail-cancellation condition for boundary matching on the surface of each cell in a set of space-filling atomic cells, making no use of the free-particle or Helmholtz Green function. It is also shown here that these equations correspond to a restricted variation of trial functions on the surfaces of atomic cells in the context of the variational cellular method of Leite and collaborators, derived from the variational principle of Schlosser and Marcus.

  3. On Approximate Factorization Schemes for Solving the Full Potential Equation

    NASA Technical Reports Server (NTRS)

    Holst, Terry L.

    1997-01-01

    An approximate factorization scheme based on the AF2 algorithm is presented for solving the three-dimensional full potential equation for the transonic flow about isolated wings. Two spatial discretization variations are presented, one using a hybrid first-order/second-order-accurate scheme and the second using a fully second-order-accurate scheme. The present algorithm utilizes a C-H grid topology to map the flow field about the wing. One version of the AF2 iteration scheme is used on the upper wing surface and another slightly modified version is used on the lower surface. These two algorithm variations are then connected at the wing leading edge using a local iteration technique. The resulting scheme has improved linear stability characteristics and improved time-like damping characteristics relative to previous implementations of the AF2 algorithm. The presentation is highlighted with a grid refinement study and a number of numerical results.

  4. Imagining Technology-Enhanced Learning with Heritage Artefacts: Teacher-Perceived Potential of 2D and 3D Heritage Site Visualisations

    ERIC Educational Resources Information Center

    Lackovic, Natasa; Crook, Charles; Cobb, Sue; Shalloe, Sally; D'Cruz, Mirabelle

    2015-01-01

    Background: There is much to be realised in the educational potential of national and world heritage sites. Such sites need to be supported in sharing their resources with a wide and international public, especially within formal education. Two-dimensional (2D) and three-dimensional (3D) heritage site visualisations could serve this need. Our…

  5. Imagining Technology-Enhanced Learning with Heritage Artefacts: Teacher-Perceived Potential of 2D and 3D Heritage Site Visualisations

    ERIC Educational Resources Information Center

    Lackovic, Natasa; Crook, Charles; Cobb, Sue; Shalloe, Sally; D'Cruz, Mirabelle

    2015-01-01

    Background: There is much to be realised in the educational potential of national and world heritage sites. Such sites need to be supported in sharing their resources with a wide and international public, especially within formal education. Two-dimensional (2D) and three-dimensional (3D) heritage site visualisations could serve this need. Our…

  6. Visuospatial performance on an internet line judgment task and potential hormonal markers: sex, sexual orientation, and 2D:4D.

    PubMed

    Collaer, Marcia L; Reimers, Stian; Manning, John T

    2007-04-01

    We investigated whether performance on a visuospatial line judgment task, the Judgment of Line Angle and Position-15 test (JLAP-15), showed evidence of sensitivity to early sex steroid exposure by examining how it related to sex, as well as to sexual orientation and 2D:4D digit ratios. Participants were drawn from a large Internet study with over 250,000 participants. In the main sample (ages 12-58 years), males outperformed females on the JLAP-15, showing a moderate effect size for sex. In agreement with a prenatal sex hormone hypothesis, line judgment accuracy in adults related to 2D:4D and sexual orientation, both of which are postulated to be influenced by early steroids. In both sexes, better visuospatial performance was associated with lower (more male-typical) digit ratios. For men, heterosexual participants outperformed homosexual/bisexual participants on the JLAP-15 and, for women, homosexual/bisexual participants outperformed heterosexual participants. In children aged 8-10 years, presumed to be a largely prepubertal group, boys also outperformed girls. These findings are consistent with the hypothesis that visuospatial ability is influenced by early sex steroids, although they do not rule out alternative explanations or additional influences. More broadly, such results support a prenatal sex hormone hypothesis that degree of androgen exposure may influence the neural circuitry underlying cognition (visuospatial ability) and sexual orientation as well as aspects of somatic (digit ratio) development.

  7. Full potential solution of a transonic quasi-3-D flow through a cascade using artificial compressibility

    NASA Technical Reports Server (NTRS)

    Farrell, C.; Adamczyk, J.

    1981-01-01

    A reliable method is presented for calculating the flowfield about a cascade of arbitrary 2-D airfoils. The method approximates the three-dimensional flow in a turbomachinery blade row by correcting for streamtube convergence and radius change in the throughflow direction. The method is a fully conservative solution of the full potential equation incorporating the finite volume technique on a body-fitted periodic mesh, with an artificial density imposed in the transonic region to ensure stability and the capture of shock waves. Comparison of results for several supercritical blades shows good agreement with their hodograph solutions. Other calculations for these profiles as well as standard NACA blade sections indicate that this is a useful scheme for analyzing both the design and off-design performance of turbomachinery blading.

  8. Full potential solution of a transonic quasi-3-D flow through a cascade using artificial compressibility

    NASA Technical Reports Server (NTRS)

    Farrell, C.; Adamczyk, J.

    1981-01-01

    A reliable method is presented for calculating the flowfield about a cascade of arbitrary 2-D airfoils. The method approximates the three-dimensional flow in a turbomachinery blade row by correcting for streamtube convergence and radius change in the throughflow direction. The method is a fully conservative solution of the full potential equation incorporating the finite volume technique on a body-fitted periodic mesh, with an artificial density imposed in the transonic region to ensure stability and the capture of shock waves. Comparison of results for several supercritical blades shows good agreement with their hodograph solutions. Other calculations for these profiles as well as standard NACA blade sections indicate that this is a useful scheme for analyzing both the design and off-design performance of turbomachinery blading.

  9. Wake coupling to full potential rotor analysis code

    NASA Technical Reports Server (NTRS)

    Torres, Francisco J.; Chang, I-Chung; Oh, Byung K.

    1990-01-01

    The wake information from a helicopter forward flight code is coupled with two transonic potential rotor codes. The induced velocities for the near-, mid-, and far-wake geometries are extracted from a nonlinear rigid wake of a standard performance and analysis code. These, together with the corresponding inflow angles, computation points, and azimuth angles, are then incorporated into the transonic potential codes. The coupled codes can then provide an improved prediction of rotor blade loading at transonic speeds.

  10. Syngeneic AAV pseudo-vectors potentiates full vector transduction

    USDA-ARS?s Scientific Manuscript database

    An excessive amount of empty capsids are generated during regular AAV vector production process. These pseudo-vectors often remain in final vectors used for animal studies or clinical trials. The potential effects of these pseudo-vectors on AAV transduction have been a major concern. In the current ...

  11. Full potential modeling of blade-vortex interactions

    NASA Technical Reports Server (NTRS)

    Jones, H. E.; Caradonna, F. X.

    1986-01-01

    A comparison is made of four different models for predicting the unsteady loading induced by a vortex passing close to an airfoil. (1) The first model approximates the vortex effect as a change in the airfoil angle of attack. (2) The second model is related to the first but, instead of imposing only a constant velocity on the airfoil, the distributed effect of the vortex is computed and used. This is analogous to a lifting surface method. (3) The third model is to specify a branch cut discontinuity in the potential field. The vortex is modeled as a jump in potential across the branch cut, the edge of which represents the center of the vortex. (4) The fourth method models the vortex expressing the potential as the sum of as known potential due to the vortex and an unknown perturbation due to the airfoil. The purpose of the current study is to investigate the four vortex models described above and to determine their relative merits and suitability for use in large three-dimensional codes.

  12. Full-potential modeling of blade-vortex interactions

    NASA Technical Reports Server (NTRS)

    Jones, H. E.; Caradonna, F. X.

    1986-01-01

    A comparison is made of four different models for predicting the unsteady loading induced by a vortex passing close to an airfoil. (1) The first model approximates the vortex effect as a change in the airfoil angle of attack. (2) The second model is related to the first but, instead of imposing only a constant velocity on the airfoil, the distributed effect of the vortex is computed and used. This is analogous to a lifting surface method. (3) The third model is to specify a branch cut discontinuity in the potential field. The vortex is modeled as a jump in potential across the branch cut, the edge of which represents the center of the vortex. (4) The fourth method models the vortex expressing the potential as the sum of a known potential due to the vortex and an unknown perturbation due to the airfoil. The purpose of the current study is to investigate the four vortex models described above and to determine their relative merits and suitability for use in large three-dimensional codes.

  13. Role of Pharmacogenetics in Improving the Safety of Psychiatric Care by Predicting the Potential Risks of Mania in CYP2D6 Poor Metabolizers Diagnosed With Bipolar Disorder.

    PubMed

    Sánchez-Iglesias, Santiago; García-Solaesa, Virginia; García-Berrocal, Belén; Sanchez-Martín, Almudena; Lorenzo-Romo, Carolina; Martín-Pinto, Tomás; Gaedigk, Andrea; González-Buitrago, José Manuel; Isidoro-García, María

    2016-02-01

    One of the main concerns in psychiatric care is safety related to drug management. Pharmacogenetics provides an important tool to assess causes that may have contributed the adverse events during psychiatric therapy. This study illustrates the potential of pharmacogenetics to identify those patients for which pharmacogenetic-guided therapy could be appropriate. It aimed to investigate CYP2D6 genotype in our psychiatric population to assess the value of introducing pharmacogenetics as a primary improvement for predicting side effects.A broad series of 224 psychiatric patients comprising psychotic disorders, depressive disturbances, bipolar disorders, and anxiety disorders was included. The patients were genotyped with the AmpliChip CYP450 Test to analyzing 33 allelic variants of the CYP2D6 gene.All bipolar patients with poor metabolizer status showed maniac switching when CYP2D6 substrates such as selective serotonin reuptake inhibitors were prescribed. No specific patterns were identified for adverse events for other disorders.We propose to utilize pharmacogenetic testing as an intervention to aid in the identification of patients who are at risk of developing affective switching in bipolar disorder treated with selective serotonin reuptake inhibitors, CYP2D6 substrates, and inhibitors.

  14. Comparison of DP3 Signals Evoked by Comfortable 3D Images and 2D Images - an Event-Related Potential Study using an Oddball Task.

    PubMed

    Ye, Peng; Wu, Xiang; Gao, Dingguo; Liang, Haowen; Wang, Jiahui; Deng, Shaozhi; Xu, Ningsheng; She, Juncong; Chen, Jun

    2017-02-22

    The horizontal binocular disparity is a critical factor for the visual fatigue induced by watching stereoscopic TVs. Stereoscopic images that possess the disparity within the 'comfort zones' and remain still in the depth direction are considered comfortable to the viewers as 2D images. However, the difference in brain activities between processing such comfortable stereoscopic images and 2D images is still less studied. The DP3 (differential P3) signal refers to an event-related potential (ERP) component indicating attentional processes, which is typically evoked by odd target stimuli among standard stimuli in an oddball task. The present study found that the DP3 signal elicited by the comfortable 3D images exhibits the delayed peak latency and enhanced peak amplitude over the anterior and central scalp regions compared to the 2D images. The finding suggests that compared to the processing of the 2D images, more attentional resources are involved in the processing of the stereoscopic images even though they are subjectively comfortable.

  15. Comparison of DP3 Signals Evoked by Comfortable 3D Images and 2D Images — an Event-Related Potential Study using an Oddball Task

    PubMed Central

    Ye, Peng; Wu, Xiang; Gao, Dingguo; Liang, Haowen; Wang, Jiahui; Deng, Shaozhi; Xu, Ningsheng; She, Juncong; Chen, Jun

    2017-01-01

    The horizontal binocular disparity is a critical factor for the visual fatigue induced by watching stereoscopic TVs. Stereoscopic images that possess the disparity within the ‘comfort zones’ and remain still in the depth direction are considered comfortable to the viewers as 2D images. However, the difference in brain activities between processing such comfortable stereoscopic images and 2D images is still less studied. The DP3 (differential P3) signal refers to an event-related potential (ERP) component indicating attentional processes, which is typically evoked by odd target stimuli among standard stimuli in an oddball task. The present study found that the DP3 signal elicited by the comfortable 3D images exhibits the delayed peak latency and enhanced peak amplitude over the anterior and central scalp regions compared to the 2D images. The finding suggests that compared to the processing of the 2D images, more attentional resources are involved in the processing of the stereoscopic images even though they are subjectively comfortable. PMID:28225044

  16. Role of Pharmacogenetics in Improving the Safety of Psychiatric Care by Predicting the Potential Risks of Mania in CYP2D6 Poor Metabolizers Diagnosed With Bipolar Disorder

    PubMed Central

    Sánchez-Iglesias, Santiago; García-Solaesa, Virginia; García-Berrocal, Belén; Sanchez-Martín, Almudena; Lorenzo-Romo, Carolina; Martín-Pinto, Tomás; Gaedigk, Andrea; González-Buitrago, José Manuel; Isidoro-García, María

    2016-01-01

    Abstract One of the main concerns in psychiatric care is safety related to drug management. Pharmacogenetics provides an important tool to assess causes that may have contributed the adverse events during psychiatric therapy. This study illustrates the potential of pharmacogenetics to identify those patients for which pharmacogenetic-guided therapy could be appropriate. It aimed to investigate CYP2D6 genotype in our psychiatric population to assess the value of introducing pharmacogenetics as a primary improvement for predicting side effects. A broad series of 224 psychiatric patients comprising psychotic disorders, depressive disturbances, bipolar disorders, and anxiety disorders was included. The patients were genotyped with the AmpliChip CYP450 Test to analyzing 33 allelic variants of the CYP2D6 gene. All bipolar patients with poor metabolizer status showed maniac switching when CYP2D6 substrates such as selective serotonin reuptake inhibitors were prescribed. No specific patterns were identified for adverse events for other disorders. We propose to utilize pharmacogenetic testing as an intervention to aid in the identification of patients who are at risk of developing affective switching in bipolar disorder treated with selective serotonin reuptake inhibitors, CYP2D6 substrates, and inhibitors. PMID:26871771

  17. Comparison of DP3 Signals Evoked by Comfortable 3D Images and 2D Images — an Event-Related Potential Study using an Oddball Task

    NASA Astrophysics Data System (ADS)

    Ye, Peng; Wu, Xiang; Gao, Dingguo; Liang, Haowen; Wang, Jiahui; Deng, Shaozhi; Xu, Ningsheng; She, Juncong; Chen, Jun

    2017-02-01

    The horizontal binocular disparity is a critical factor for the visual fatigue induced by watching stereoscopic TVs. Stereoscopic images that possess the disparity within the ‘comfort zones’ and remain still in the depth direction are considered comfortable to the viewers as 2D images. However, the difference in brain activities between processing such comfortable stereoscopic images and 2D images is still less studied. The DP3 (differential P3) signal refers to an event-related potential (ERP) component indicating attentional processes, which is typically evoked by odd target stimuli among standard stimuli in an oddball task. The present study found that the DP3 signal elicited by the comfortable 3D images exhibits the delayed peak latency and enhanced peak amplitude over the anterior and central scalp regions compared to the 2D images. The finding suggests that compared to the processing of the 2D images, more attentional resources are involved in the processing of the stereoscopic images even though they are subjectively comfortable.

  18. Synthesis of some novel N4-(naphtha[1,2-d]thiazol-2-yl)semicarbazides as potential anticonvulsants.

    PubMed

    Azam, Faizul; Alkskas, Ismail A; Khokra, Sukhbir Lal; Prakash, Om

    2009-01-01

    A series of N(4)-(naphtha[1,2-d]thiazol-2-yl)semicarbazides were designed and synthesized to meet the structural requirements essential for anticonvulsant activity. Anticonvulsant activity was determined after intraperitoneal (i.p.) administration to mice by maximal electroshock (MES) and subcutaneous pentylenetetrazole (scPTZ)-induced seizure tests and minimal motor impairment was determined by rotorod test. A majority of the compounds exhibited significant anticonvulsant activity after intraperitoneal administration. Some of the selected compounds were evaluated orally in rats for activity in scPTZ test at several time points (50 mg/kg). The most active compounds carry bromo, fluoro and nitro substituents at 4-position in the phenyl ring. The biochemical estimations of malondialdehyde (MDA), superoxide dismutase (SOD) and glutathione peroxidase (GSH-Px) from brain homogenate not only clearly implicated the role of free radicals in PTZ-induced convulsion but also explained the possible mechanism of protective effect of semicarbazides, through the reduced formation of MDA and increased formation of SOD and GSH-Px.

  19. Thermal phase transition with full 2-loop effective potential

    NASA Astrophysics Data System (ADS)

    Laine, M.; Meyer, M.; Nardini, G.

    2017-07-01

    Theories with extended Higgs sectors constructed in view of cosmological ramifications (gravitational wave signal, baryogenesis, dark matter) are often faced with conflicting requirements for their couplings; in particular those influencing the strength of a phase transition may be large. Large couplings compromise perturbative studies, as well as the high-temperature expansion that is invoked in dimensionally reduced lattice investigations. With the example of the inert doublet extension of the Standard Model (IDM), we show how a resummed 2-loop effective potential can be computed without a high-T expansion, and use the result to scrutinize its accuracy. With the exception of Tc, which is sensitive to contributions from heavy modes, the high-T expansion is found to perform well. 2-loop corrections weaken the transition in IDM, but they are moderate, whereby a strong transition remains an option.

  20. Source rock potential analysis using rock physics approach and 2D seismic data inversion: case study of Great Australian Bight

    NASA Astrophysics Data System (ADS)

    Shulakova, V.

    2015-12-01

    The quantity of total organic carbon (TOC) and its type determine the ability of source rocks to generate hydrocarbons. Thus, the quantification of TOC content is an essential part of any reservoir characterisation project. Traditionally TOC is estimated from geochemical analysis of core samples. In this case the results are limited spatially by a well location as well as vertically by a number of tested samples. At the same time TOC vertical variability might be very high, changing every 1-3 m. The several methods have been deployed to estimate TOC from well-log data which provides continuous vertical profile estimations. The basin wide information might be provided by the utilization of seismic surveys. The methodology of mapping source rocks based on seismic data has been lately reported to be successful for the thick source rocks (>20 m) with relatively high TOC values up to 3-4% (Løseth et al., 2011). We employ the described approach and demonstrate our findings for a case study from Ceduna Basin (Great Australian Bight, Australia). The reported TOC values estimated from the cores go up to only 1.3%. The organic matter is contained in thin layers of claystones interlayered with sandstones. The workflow included TOC estimation from the well-log data and then seismic data inversion performed in JasonTM software. The inverted acoustic impedance decreases nonlinearly with increasing TOC content. The obtained results comprises 2D section of TOC distribution. The calculated TOC values are in a good agreement with the results of laboratory measurements. The results of this study show that TOC can be successfully estimated from seismic data inversion even in the case of low organic matter values. Further work has to be done to understand whether this approach works for different types of organic matter and stages of its maturation. Løseth H., Wensaas L., Gading M., Duffaut K., Springer M. 2001. Can hydrocarbon source rocks be identified on seismic data? Geology 39/12.

  1. Application of 2-D Inversion, to Magnetotelluric data on the Newberry Caldera, Oregon, for Potential Geothermal Power

    NASA Astrophysics Data System (ADS)

    Martin, T. P.; Schultz, A.

    2012-12-01

    understand the existing baseline subsurface resistivity structure at the Newberry site prior to well stimulation, magnetotelluric (MT) data will be collected in late July 2012 using two long period (1 Hz sampling) Narod Geophysics NIMS MT instruments along with EarthScope MT data aligned in a ~210 km long N-S profile centered on the stimulation zone. A 2-D inverse model will be obtained from the MT data set. The goal of this investigation is to determine the variations in the electrical resistivity in the mid-to-lower crust beneath the western flank of the caldera, providing a deeper view of putative heat sources than existing studies in this

  2. mTOR inhibition potentiates cytotoxicity of Vγ4 γδ T cells via up-regulating NKG2D and TNF-α.

    PubMed

    Cao, Guangchao; Wang, Qian; Li, Guangqiang; Meng, Ziyu; Liu, Hui; Tong, Jiyu; Huang, Wanjun; Liu, Zonghua; Jia, Yanqiong; Wei, Jun; Chi, Hongbo; Yang, Hengwen; Zhao, Liqing; Wu, Zhenzhou; Hao, Jianlei; Yin, Zhinan

    2016-11-01

    γδ T cells play a critical role in early anti-tumor immunity and perform cytotoxicity via NKG2D for recognition and multiple cytotoxic factors for tumor killing. Recent studies have demonstrated pivotal roles of mTOR-mediated metabolism in the maturation, differentiation, and effector function of diverse immune cells, including DCs, NK cells, CD4(+) T cell subsets, and CD8(+) T cells, but the role of mTOR signaling in γδ T cells is barely known. Here, we showed that suppressing mTOR signaling in in vitro-expanded Vγ4 γδ T cells via the mechanistic inhibitor rapamycin enhanced their cytotoxicity against multiple tumor cell lines, and these cells performed better tumor-suppressing effects upon adoptive therapy. Further investigation revealed that elevated cytotoxicity was a result of up-regulation of NKG2D and TNF-α. Moreover, rapamycin treatment significantly decreased the expression of CISH and increased pSTAT5. The inhibition of STAT5 pathways via siRNA interference or a specific inhibitor eliminated the up-regulation of NKG2D and TNF-α in rapamycin-treated Vγ4 γδ T cells. These results uncovered an important role of mTOR signaling in the cytotoxic effector function of γδ T cells and provided a potential strategy to improve γδ T cell-based cancer immunotherapy. © Society for Leukocyte Biology.

  3. Dynamics of optically levitated microparticles in vacuum placed in 2D and 3D optical potentials possessing orbital angular momentum

    NASA Astrophysics Data System (ADS)

    Arita, Yoshihiko; Mazilu, Michael; Chen, Mingzhou; Vettenburg, Tom; Auñón, Juan M.; Wright, Ewan M.; Dholakia, Kishan

    2017-04-01

    We demonstrate the transfer of orbital angular momentum to optically levitated microparticles in vacuum [1]. We prepare two-dimensional and three-dimensional optical potentials. In the former case the microparticle is placed within a Laguerre-Gaussian beam and orbits the annular beam profile with increasing angular velocity as the air drag coefficient is reduced. We explore the particle dynamics as a function of the topological charge of the levitating beam. Our results reveal that there is a fundamental limit to the orbital angular momentum that may be transferred to a trapped particle, dependent upon the beam parameters and inertial forces present. This effect was predicted theoretically [2] and can be understood considering the underlying dynamics arising from the link between the magnitude of the azimuthal index and the beam radius [3]. Whilst a Laguerre-Gaussian beam scales in size with azimuthal index `, recently we have created a "perfect" vortex beam whose radial intensity profile and radius are both independent of topological charge [4, 5]. As the Fourier transform of a perfect vortex yields a Bessel beam. Imaging a perfect vortex, with its subsequent propagation thus realises a complex three dimensional optical field. In this scenario we load individual silica microparticles into this field and observe their trajectories. The optical gradient and scattering forces interplay with the inertial and gravitational forces acting on the trapped particle, including the rotational degrees of freedom. As a result the trapped microparticle exhibits a complex three dimensional motion that includes a periodic orbital motion between the Bessel and the perfect vortex beam. We are able to determine the three dimensional optical potential in situ by tracking the particle. This first demonstration of trapping microparticles within a complex three dimensional optical potential in vacuum opens up new possibilities for fundamental studies of many-body dynamics, mesoscopic

  4. Correct folding of an α-helix and a β-hairpin using a polarized 2D torsional potential

    PubMed Central

    Gao, Ya; Li, Yongxiu; Mou, Lirong; Lin, Bingbing; Zhang, John Z. H.; Mei, Ye

    2015-01-01

    A new modification to the AMBER force field that incorporates the coupled two-dimensional main chain torsion energy has been evaluated for the balanced representation of secondary structures. In this modified AMBER force field (AMBER032D), the main chain torsion energy is represented by 2-dimensional Fourier expansions with parameters fitted to the potential energy surface generated by high-level quantum mechanical calculations of small peptides in solution. Molecular dynamics simulations are performed to study the folding of two model peptides adopting either α-helix or β-hairpin structures. Both peptides are successfully folded into their native structures using an AMBER032D force field with the implementation of a polarization scheme (AMBER032Dp). For comparison, simulations using a standard AMBER03 force field with and without polarization, as well as AMBER032D without polarization, fail to fold both peptides successfully. The correction to secondary structure propensity in the AMBER03 force field and the polarization effect are critical to folding Trpzip2; without these factors, a helical structure is obtained. This study strongly suggests that this new force field is capable of providing a more balanced preference for helical and extended conformations. The electrostatic polarization effect is shown to be indispensable to the growth of secondary structures. PMID:26039188

  5. Pilot Study on the Detection of Simulated Lesions Using a 2D and 3D Digital Full-Field Mammography System with a Newly Developed High Resolution Detector Based on Two Shifts of a-Se

    PubMed Central

    Schulz-Wendtland, R.; Bani, M.; Lux, M. P.; Schwab, S.; Loehberg, C. R.; Jud, S. M.; Rauh, C.; Bayer, C. M.; Beckmann, M. W.; Uder, M.; Fasching, P. A.; Adamietz, B.; Meier-Meitinger, M.

    2012-01-01

    Purpose: Experimental study of a new system for digital 2D and 3D full-field mammography (FFDM) using a high resolution detector based on two shifts of a-Se. Material and Methods: Images were acquired using the new FFDM system Amulet® (FujiFilm, Tokio, Japan), an a-Se detector (receptor 24 × 30 cm2, pixel size 50 µm, memory depth 12 bit, spatial resolution 10 lp/mm, DQE > 0.50). Integrated in the detector is a new method for data transfer, based on optical switch technology. The object of investigation was the Wisconsin Mammographic Random Phantom, Model 152A (Radiation Measurement Inc., Middleton, WI, USA) and the same parameters and exposure data (Tungsten, 100 mAs, 30 kV) were consistently used. We acquired 3 different pairs of images in the c-c and ml planes (2D) and in the c-c and c-c planes with an angle of 4 degrees (3D). Five radiologists experienced in mammography (experience ranging from 3 months to more than 5 years) analyzed the images (monitoring) which had been randomly encoded (random generator) with regard to the recognition of details such as specks of aluminum oxide (200–740 µm), nylon fibers (0.4–1.6 mm) and round lesions/masses (diameters 5–14 mm), using special linear glasses for 3D visualization, and compared the results. Results: A total of 225 correct positive decisions could be detected: we found 222 (98.7 %) correct positive results for 2D and 3D visualization in each case. Conclusion: The results of this phantom study showed the same detection rates for both 2D and 3D imaging using full field digital mammography. Our results must be confirmed in further clinical trials. PMID:25298545

  6. Pilot Study on the Detection of Simulated Lesions Using a 2D and 3D Digital Full-Field Mammography System with a Newly Developed High Resolution Detector Based on Two Shifts of a-Se.

    PubMed

    Schulz-Wendtland, R; Bani, M; Lux, M P; Schwab, S; Loehberg, C R; Jud, S M; Rauh, C; Bayer, C M; Beckmann, M W; Uder, M; Fasching, P A; Adamietz, B; Meier-Meitinger, M

    2012-05-01

    Purpose: Experimental study of a new system for digital 2D and 3D full-field mammography (FFDM) using a high resolution detector based on two shifts of a-Se. Material and Methods: Images were acquired using the new FFDM system Amulet® (FujiFilm, Tokio, Japan), an a-Se detector (receptor 24 × 30 cm(2), pixel size 50 µm, memory depth 12 bit, spatial resolution 10 lp/mm, DQE > 0.50). Integrated in the detector is a new method for data transfer, based on optical switch technology. The object of investigation was the Wisconsin Mammographic Random Phantom, Model 152A (Radiation Measurement Inc., Middleton, WI, USA) and the same parameters and exposure data (Tungsten, 100 mAs, 30 kV) were consistently used. We acquired 3 different pairs of images in the c-c and ml planes (2D) and in the c-c and c-c planes with an angle of 4 degrees (3D). Five radiologists experienced in mammography (experience ranging from 3 months to more than 5 years) analyzed the images (monitoring) which had been randomly encoded (random generator) with regard to the recognition of details such as specks of aluminum oxide (200-740 µm), nylon fibers (0.4-1.6 mm) and round lesions/masses (diameters 5-14 mm), using special linear glasses for 3D visualization, and compared the results. Results: A total of 225 correct positive decisions could be detected: we found 222 (98.7 %) correct positive results for 2D and 3D visualization in each case. Conclusion: The results of this phantom study showed the same detection rates for both 2D and 3D imaging using full field digital mammography. Our results must be confirmed in further clinical trials.

  7. African Origin of Human T-Lymphotropic Virus Type 2 (HTLV-2) Supported by a Potential New HTLV-2d Subtype in Congolese Bambuti Efe Pygmies

    PubMed Central

    Vandamme, Anne-Mieke; Salemi, Marco; Van Brussel, Marianne; Liu, Hsin-Fu; Van Laethem, Kristel; Van Ranst, Marc; Michels, Ludovic; Desmyter, Jan; Goubau, Patrick

    1998-01-01

    We identified a potential new subtype within human T-cell lymphotropic virus type 2 (HTLV-2), HTLV-2d, present in members of an isolated Efe Bambuti Pygmy tribe. Two of 23 Efe Pygmies were HTLV-2 seropositive, with HTLV-2 Western blot and enzyme-linked immunosorbent assay reactivities. From one of them the entire genome of the HTLV-2 strain Efe2 could be amplified and sequenced. In all gene regions analyzed, this strain was the most divergent HTLV-2 strain, differing by 2.4% (tax/rex) to 10.7% (long terminal repeat) from both subtypes HTLV-2a and HTLV-2b, yet major functional elements are conserved. The similarity between the HTLV-2 Efe2 Gag and Env proteins and the corresponding HTLV-2a and -2b proteins is consistent with the observed serological reactivity. In the proximal pX region, one of the two alternative splice acceptor sites is abolished in HTLV-2 Efe2. Another interesting feature of this potential new subtype is that it has a Tax protein of 344 amino acids (aa), which is intermediate in length between the HTLV-2a Tax protein (331 aa) and the HTLV-2b and -2c Tax proteins (356 aa) and similar to the simian T-cell lymphotropic virus type 2 (STLV-2) PP1664 Tax protein. Together these two findings suggest a different phenotype for the HTLV-2 Efe2 strain. Phylogenetic analyses confirmed that the Pygmy Efe2 strain potentially belonged to a new and quite divergent subtype, HTLV-2d. When the STLV-2 bonobo viruses PP1664 and PanP were used as an outgroup, it was clear that the Pygmy HTLV-2 Efe2 strain had the longest independent evolution and that HTLV-2 evolution is consistent with an African origin. PMID:9557723

  8. A quasi-classical trajectory study of the Cl + H2 (D2) reaction on a new BW3 potential energy surface

    NASA Astrophysics Data System (ADS)

    Shu-Bao, Dong; Er-Yin, Feng; Wu-Ying, Huang; Zhi-Feng, Cui

    2005-01-01

    Molecular reaction dynamics of Cl + H2 (D2) has been studied on the latest analytical potential energy surface called BW3 using the Monte Carlo quasi-classical trajectory method. Excitation functions, differential cross sections and angular distributions of HCl and DCl products have been calculated. The excitation functions of the Cl (2P3/2) + n-H2 and Cl(2P3/2) + n-D2 reactions are also studied. The results are compared with those of quasi-classical trajectory [M. Alagia et al.: Phys. Chem. Chem. Phys. 2 (2000); F. J. Aoiz et al.: J. Phys. Chem. 100 (1996)], quantum mechanical (QM) calculations [F. J. Aoiz et al.:J. Chem. Phys. 115 (2001)] and experimental data [S. H. Lee et al.: J. Chem. Phys. 110 (1999); F. Dong et al.: J. Chem. Phys. 115 (2001)]. Discussions are given to some new results.

  9. Efficacy of very fast simulated annealing global optimization method for interpretation of self-potential anomaly by different forward formulation over 2D inclined sheet type structure

    NASA Astrophysics Data System (ADS)

    Biswas, A.; Sharma, S. P.

    2012-12-01

    best result without any ambiguity and smaller uncertainty. Keywords: SP anomaly, inclined sheet, 2D structure, forward problems, VFSA Optimization,

  10. Identifying DCN and HSPD1 as Potential Biomarkers in Colon Cancer Using 2D-LC-MS/MS Combined with iTRAQ Technology

    PubMed Central

    Li, Guoqing; Li, Maoyu; Liang, Xujun; Xiao, Zhefeng; Zhang, Pengfei; Shao, Meiying; Peng, Fang; Chen, Yongheng; Li, Yuanyuan; Chen, Zhuchu

    2017-01-01

    Colon cancer is one of the most common types of gastrointestinal cancers and the fourth cause of cancer death worldwide. To discover novel diagnostic biomarkers for colon cancer and investigate potential mechanisms of oncogenesis, quantitative proteomic approach using iTRAQ-tagging and 2D-LC-MS/MS was performed to characterize proteins alterations in colon cancer and non-neoplastic colonic mucosa (NNCM) using laser capture microdissection-harvested from the two types of tissues, respectively. As a result, 188 DEPs were identified, and the differential expression of two DEPs (DCN and HSPD1) was further verified by Western blotting and immunohistochemistry. KEGG pathway analysis disclosed that the DEPs were related to signaling pathways associated with cancer; furthermore, DCN and HSPD1 are in the relative central hub position among protein-protein interaction subnetwork of the DEPs. The results not only shed light on the mechanism by the DEPs contributed to colonic carcinogenesis, but also showed that DCN and HSPD1 are novel potential biomarkers for the diagnosis of colon cancer. PMID:28261350

  11. WE-G-BRD-01: A Data-Driven 4D-MRI Motion Model to Estimate Full Field-Of-View Abdominal Motion From 2D Image Navigators During MR-Linac Treatment

    SciTech Connect

    Stemkens, B; Tijssen, RHN; Denis de Senneville, B Denis; Lagendijk, JJW; Berg, CAT van den

    2015-06-15

    Purpose: To estimate full field-of-view abdominal respiratory motion from fast 2D image navigators using a 4D-MRI based motion model. This will allow for radiation dose accumulation mapping during MR-Linac treatment. Methods: Experiments were conducted on a Philips Ingenia 1.5T MRI. First, a retrospectively ordered 4D-MRI was constructed using 3D transient-bSSFP with radial in-plane sampling. Motion fields were calculated through 3D non-rigid registration. From these motion fields a PCA-based abdominal motion model was constructed and used to warp a 3D reference volume to fast 2D cine-MR image navigators that can be used for real-time tracking. To test this procedure, a time-series consisting of two interleaved orthogonal slices (sagittal and coronal), positioned on the pancreas or kidneys, were acquired for 1m38s (dynamic scan-time=0.196ms), during normal, shallow, or deep breathing. The coronal slices were used to update the optimal weights for the first two PCA components, in order to warp the 3D reference image and construct a dynamic 4D-MRI time-series. The interleaved sagittal slices served as an independent measure to test the model’s accuracy and fit. Spatial maps of the root-mean-squared error (RMSE) and histograms of the motion differences within the pancreas and kidneys were used to evaluate the method. Results: Cranio-caudal motion was accurately calculated within the pancreas using the model for normal and shallow breathing with an RMSE of 1.6mm and 1.5mm and a histogram median and standard deviation below 0.2 and 1.7mm, respectively. For deep-breathing an underestimation of the inhale amplitude was observed (RMSE=4.1mm). Respiratory-induced antero-posterior and lateral motion were correctly mapped (RMSE=0.6/0.5mm). Kidney motion demonstrated good motion estimation with RMSE-values of 0.95 and 2.4mm for the right and left kidney, respectively. Conclusion: We have demonstrated a method that can calculate dynamic 3D abdominal motion in a large volume

  12. E-2D Advanced Hawkeye Aircraft (E-2D AHE)

    DTIC Science & Technology

    2015-12-01

    and Homeland Defense. As a part of the E-2D AHE radar modernization effort, the Navy also invested in integrating a full glass cockpit and full...Communication Navigation Surveillance/Air Traffic Management capability. The glass cockpit will also provide the capability for the pilot or co-pilot to...hours at a station distance of 200nm Flat Turn Service Ceiling =>25,000 feet above MSL at mission profile =>25,000 feet above MSL at mission

  13. An automated technique for potential differentiation of ovarian mature teratomas from other benign tumours using neural networks classification of 2D ultrasound static images: a pilot study

    NASA Astrophysics Data System (ADS)

    Al-karawi, Dhurgham; Sayasneh, A.; Al-Assam, Hisham; Jassim, Sabah; Page, N.; Timmerman, D.; Bourne, T.; Du, Hongbo

    2017-05-01

    Ovarian cysts are a common pathology in women of all age groups. It is estimated that 5-10% of women have a surgical intervention to remove an ovarian cyst in their lifetime. Given this frequency rate, characterization of ovarian masses is essential for optimal management of patients. Patients with benign ovarian masses can be managed conservatively if they are asymptomatic. Mature teratomas are common benign ovarian cysts that occur, in most cases, in premenopausal women. These ovarian cysts can contain different types of human tissue including bone, cartilage, fat, hair, or other tissue. If they are causing no symptoms, they can be harmless and may not require surgery. Subjective assessment by ultrasound examiners has a high diagnostic accuracy when characterising mature teratomas from other types of tumours. The aim of this study is to develop a computerised technique with the potential to characterise mature teratomas and distinguish them from other types of benign ovarian tumours. Local Binary Pattern (LBP) was applied to extract texture features that are specific in distinguishing teratomas. Neural Networks (NN) was then used as a classifier for recognising mature teratomas. A pilot sample set of 130 B-mode static ovarian ultrasound images (41 mature teratomas tumours and 89 other types of benign tumours) was used to test the effectiveness of the proposed technique. Test results show an average accuracy rate of 99.4% with a sensitivity of 100%, specificity of 98.8% and positive predictive value of 98.9%. This study demonstrates that the NN and LBP techniques can accurately classify static 2D B-mode ultrasound images of benign ovarian masses into mature teratomas and other types of benign tumours.

  14. Long-term decoding stability of local field potentials from silicon arrays in primate motor cortex during a 2D center out task

    NASA Astrophysics Data System (ADS)

    Wang, Dong; Zhang, Qiaosheng; Li, Yue; Wang, Yiwen; Zhu, Junming; Zhang, Shaomin; Zheng, Xiaoxiang

    2014-06-01

    Objective. Many serious concerns exist in the long-term stability of brain-machine interfaces (BMIs) based on spike signals (single unit activity, SUA; multi unit activity, MUA). Some studies showed local field potentials (LFPs) could offer a stable decoding performance. However, the decoding stability of LFPs was examined only when high quality spike signals were recorded. Here we aim to examine the long-term decoding stability of LFPs over a larger time scale when the quality of spike signals was from good to poor or even no spike was recorded. Approach. Neural signals were collected from motor cortex of three monkeys via silicon arrays over 230, 290 and 690 days post-implantation when they performed 2D center out task. To compare long-term stability between LFPs and spike signals, we examined them in neural signals characteristics, directional tuning properties and offline decoding performance, respectively. Main results. We observed slow decreasing trends in the number of LFP channels recorded and mean LFP power in different frequency bands when spike signals quality decayed over time. The number of significantly directional tuning LFP channels decreased more slowly than that of tuning SUA and MUA. The variable preferred directions for the same signal features across sessions indicated non-stationarity of neural activity. We also found that LFPs achieved better decoding performance than SUA and MUA in retrained decoder when the quality of spike signals seriously decayed. Especially, when no spike was recorded in one monkey after 671 days post-implantation, LFPs still provided some kinematic information. In addition, LFPs outperformed MUA in long-term decoding stability in a static decoder. Significance. Our results suggested that LFPs were more durable and could provide better decoding performance when spike signals quality seriously decayed. It might be due to their resistance to recording degradation and their high redundancy among channels.

  15. Family history of alcoholism is related to increased D2 /D3 receptor binding potential: a marker of resilience or risk?

    PubMed

    Alvanzo, Anika A H; Wand, Gary S; Kuwabara, Hiroto; Wong, Dean F; Xu, Xiaoqiang; McCaul, Mary E

    2017-01-01

    The aim of this study was to examine the relationship between family history of alcohol use disorder and striatal dopamine using positron emission tomography imaging. Participants were 84 healthy, 18- to 30-year-old, social drinkers recruited via fliers and newspaper advertisements. At assessment, participants completed measures of lifetime personal and family substance use and psychiatric symptoms. Participants underwent two consecutive positron emission tomography scans using the D2 /D3 dopamine receptor radioligand [(11) C]raclopride. Scans were preceded by intravenous saline and amphetamine 0.3 mg/kg, providing measures of baseline [(11) C]raclopride binding potential (BPND ) and change in [(11) C]raclopride (ΔBPND ). Subjective ratings of stimulant drug effects were collected during scans. Subjects were classified as family history positive (FHP) if they reported any first-degree relative with alcohol use disorder (AUD) and family history negative (FHN) if no first-degree relatives had history of AUD. Participants were predominantly White (69.0 percent) and male (62.1 percent). Baseline [(11) C]raclopride BPND was generally higher in FHP compared with FHN subjects across striatal subdivisions. There were no differences in ΔBPND across regions. Negative subjective drug effects were more pronounced in FHP than in FHN subjects. While FHN subjects evidenced the expected positive relationship between ΔBPND and positive subjective drug effects, this relationship was disrupted in FHP subjects. There are key differences in dopamine status and subjective stimulant drug experiences as a function of family AUD history. These findings have important implications for understanding risk for AUD development in FHP offspring. © 2015 Society for the Study of Addiction.

  16. Implementation of a fast analytic ground state potential energy surface for the N({sup 2}D)+H{sub 2} reaction.

    SciTech Connect

    Ho, T.-S.; Rabitz, H.; Aoiz, F. J.; Banares, L.; Vazquez, S. A.; Harding, L. B.; Chemistry; Princeton Univ.; Univ. Complutense

    2003-08-08

    A new implementation is presented for the potential energy surface (PES) of the 1{sup 2}A' state of the N({sup 2}D)+H{sub 2} system based on a set of 2715 ab initio points resulting from the multireference configuration interaction (MRCI) calculations. The implementation is carried out using the reproducing Kernel Hilbert Space interpolation method. Range parameters, via bond-order-like coordinates, are properly chosen to render a sufficiently short-range three-body interaction and a regularization procedure is invoked to yield a globally smooth PES. A fast algorithm, with the help of low-order spline reproducing kernels, is implemented for the computation of the PES and, particularly, its gradients, whose fast evaluation is essential for large scale quasi-classical trajectory calculations. It is found that the new PES can be evaluated more than ten times faster than that of an existing (old) PES based on a smaller number (1141) of data points resulting from the same MRCI calculations and a similar interpolation procedure. Although there is a general good correspondence between the two surfaces, the new PES is in much better agreement with the ab initio calculations, especially in key stationary point regions including the C{sub 2v} minimum, the C{sub 2v} transition state, and the N-H-H linear barrier. Moreover, the new PES is free of spurious small scale features. Analytic gradients are made available in the new PES code to further facilitate quasiclassical trajectory calculations, which have been performed and compared with the results based on the old surface.

  17. Electron localization function in full-potential representation for crystalline materials.

    PubMed

    Ormeci, A; Rosner, H; Wagner, F R; Kohout, M; Grin, Yu

    2006-01-26

    The electron localization function (ELF) is implemented in the first-principles, all-electron, full-potential local orbital method. This full-potential implementation increases the accuracy with which the ELF can be computed for crystalline materials. Some representative results obtained are presented and compared with the results of other methods. Although for crystal structures with directed bonding only minor differences are found, in simple elemental metals, there are differences in the valence region, which give rise to different ELF topologies.

  18. Valproic Acid Upregulates NKG2D Ligand Expression through an ERK-dependent Mechanism and Potentially Enhances NK Cell-mediated Lysis of Myeloma1

    PubMed Central

    Wu, Xiaosong; Tao, Yi; Hou, Jun; Meng, Xiuqin; Shi, Jumei

    2012-01-01

    Modulation of the antitumor immune response through the engagement of NKG2D receptors with their ligands (L) on targets represents a promising therapeutic approach against cancer. In this study, we tested the effect of valproic acid (VPA), a histone deacetylase (HDAC) inhibitor, on the expression of NKG2D ligands in myeloma cells. We demonstrated that VPA was able to upregulate both protein and mRNA expression of major histocompatibility complex class I-related chain (MIC) A/B and UL16-binding protein (ULBP) 2 without any significant effect on the expression of ULBP1, ULBP3, and ULBP4 or induction of other natural killer (NK) cell ligands, such as NKp30-L, NKp44-L, and NKp46-L in myeloma cells. A 51Cr release assay and degranulation assay indicated that the induction of MICA/B and ULBP2 augmented NK cell-mediated lysis of myeloma cells, which was abolished by the addition of a blocking NKG2D antibody. Activation of constitutively phosphorylated extracellular signal-regulated kinase (ERK) by VPA is essential for the up-regulation of MICA/B and ULBP2 expressions. Inhibition of ERK using ERK inhibitor PD98059 decreased both MICA/B and ULBP2 expressions and NK cell cytotoxicity. Furthermore, overexpression of constitutively active ERK in ARK resulted in increased MICA/B and ULBP2 expressions and enhanced NK cell lysis. These data indicate that increased sensitivity of VPA-treated myeloma cells to NK cell lysis is caused by higher NKG2D ligand expression, resulting from more active ERK signaling pathway. Our results provide evidence that targeting ERK signaling pathway may be an additional mechanism supporting the antimyeloma activity of HDAC inhibitors and suggest its possible immunotherapeutic value for myeloma treatment. PMID:23308050

  19. Performance of a Multispectral Optoacoustic Tomography (MSOT) System equipped with 2D vs. 3D Handheld Probes for Potential Clinical Translation

    PubMed Central

    Neuschmelting, Volker; Burton, Neal C.; Lockau, Hannah; Urich, Alexander; Harmsen, Stefan; Ntziachristos, Vasilis; Kircher, Moritz F.

    2015-01-01

    A handheld approach to optoacoustic imaging is essential for the clinical translation. The first 2- and 3-dimensional handheld multispectral optoacoustic tomography (MSOT) probes featuring real-time unmixing have recently been developed. Imaging performance of both probes was determined in vitro and in a brain melanoma metastasis mouse model in vivo. T1-weighted MR images were acquired for anatomical reference. The limit of detection of melanoma cells in vitro was significantly lower using the 2D than the 3D probe. The signal decrease was more profound in relation to depth with the 3D versus the 2D probe. Both approaches were capable of imaging the melanoma tumors qualitatively at all time points. Quantitatively, the 2D approach enabled closer anatomical resemblance of the tumor compared to the 3D probe, particularly at depths beyond 3 mm. The 3D probe was shown to be superior for rapid 3D imaging and, thus, holds promise for more superficial target structures. PMID:27069872

  20. Effects of 1,25(OH)2D3 on Cancer Cells and Potential Applications in Combination with Established and Putative Anti-Cancer Agents

    PubMed Central

    Abu el Maaty, Mohamed A.; Wölfl, Stefan

    2017-01-01

    The diverse effects of 1,25-dihydroxyvitamin D3 (1,25(OH)2D3), the bio-active form of vitamin D, on cancer cell metabolism and proliferation has made it an interesting candidate as a supporting therapeutic option in cancer treatment. An important strategy in cancer therapy is the use of combination chemotherapy to overcome drug resistance associated with numerous anti-cancer agents and to provide better means of avoiding undesirable side effects. This complex strategy is widely adopted by oncologists and several established “cocktails” of chemotherapeutics are routinely administered to cancer patients. Among the principles followed in designing such treatment regimens is the use of drugs with different mechanisms of action to overcome the issue of tumor heterogeneity and to evade resistance. In light of the profound and diverse effects of 1,25(OH)2D3 reported by in vitro and in vivo studies, we discuss how these effects could support the use of this molecule in combination with “classical” cytotoxic drugs, such as platins and anti-metabolites, for the treatment of solid and hematological tumors. We also examine recent evidence supporting synergistic activities with other promising anti-cancer drug candidates, and postulate mechanisms through which 1,25(OH)2D3 may help evade chemoresistance. PMID:28124999

  1. Numerical computation of transonic flow governed by the full-potential equation

    NASA Technical Reports Server (NTRS)

    Holst, T. L.

    1983-01-01

    Numerical solution techniques for solving transonic flow fields governed by the full potential equation are discussed. In a general sense relaxation schemes suitable for the numerical solution of elliptic partial differential equations are presented and discussed with emphasis on transonic flow applications. The presentation can be divided into two general categories: An introductory treatment of the basic concepts associated with the numerical solution of elliptic partial differential equations and a more advanced treatment of current procedures used to solve the full potential equation for transonic flow fields. The introductory material is presented for completeness and includes a brief introduction (Chapter 1), governing equations (Chapter 2), classical relaxation schemes (Chapter 3), and early concepts regarding transonic full potential equation algorithms (Chapter 4).

  2. Vertical 2D Heterostructures

    NASA Astrophysics Data System (ADS)

    Lotsch, Bettina V.

    2015-07-01

    Graphene's legacy has become an integral part of today's condensed matter science and has equipped a whole generation of scientists with an armory of concepts and techniques that open up new perspectives for the postgraphene area. In particular, the judicious combination of 2D building blocks into vertical heterostructures has recently been identified as a promising route to rationally engineer complex multilayer systems and artificial solids with intriguing properties. The present review highlights recent developments in the rapidly emerging field of 2D nanoarchitectonics from a materials chemistry perspective, with a focus on the types of heterostructures available, their assembly strategies, and their emerging properties. This overview is intended to bridge the gap between two major—yet largely disjunct—developments in 2D heterostructures, which are firmly rooted in solid-state chemistry or physics. Although the underlying types of heterostructures differ with respect to their dimensions, layer alignment, and interfacial quality, there is common ground, and future synergies between the various assembly strategies are to be expected.

  3. Entropy condition satisfying approximations for the full potential equations of transonic flow

    NASA Technical Reports Server (NTRS)

    Osher, S.; Whitlow, W., Jr.; Hafez, M. M.

    1984-01-01

    A class of conservative difference approximations for the steady full potential equation was presented. They are, in general, easier to program than the usual density biasing algorithms, and in fact, differ only slightly from them. Rigorous proof indicated that these new schemes satisfied a new discrete entropy inequality, which ruled out expansion shocks, and that they have sharp, steady, discrete shocks. A key tool in the analysis is the construction of a new entropy inequality for the full potential equation itself. Results of some numerical experiments using the new schemes are presented.

  4. Full wave characterization of microstrip open end discontinuities patterned on anisotropic substrates using potential theory

    NASA Technical Reports Server (NTRS)

    Toncich, S. S.; Collin, R. E.; Bhasin, K. B.

    1993-01-01

    A technique for a full wave characterization of microstrip open end discontinuities fabricated on uniaxial anisotropic substrates using potential theory is presented. The substrate to be analyzed is enclosed in a cutoff waveguide, with the anisotropic axis aligned perpendicular to the air-dielectric interface. A full description of the sources on the microstrip line is included with edge conditions built in. Extention to other discontinuities is discussed.

  5. West Virginia Full-Scale Solar Energy Team Growing the Mountain State Energy Economy by Reaching our Full Solar Potential

    SciTech Connect

    Inc., Geostellar,

    2012-02-15

    The WV Team will design and demonstrate a complete set of systems and processes for automating the identification of residential and light commercial solar opportunities, evaluating project finance options, securing permits and arranging for interconnections to the utility grid. These operations will be supported by the predictive qualification and feasibility of residential and light commercial solar energy opportunities in WV based on the current solar LCOE and potential state-wide policy initiatives. Through the WV Department of Commerce and its Division of Energy, the WV Team will coordinate with all 55 county development authorities in West Virginia, as well as a number of local and municipal authorities responsible for zoning and building code ordinances to support and implement a statewide, integrated set of regulations and administrative services. Additionally the WV Team will work with the State administration and legislature to develop incentives that will promote the financing of residential and light commercial solar projects.

  6. How to Help Children with Learning Differences Reach Their Full Potential

    ERIC Educational Resources Information Center

    Lavoie, Theresa

    2008-01-01

    This article is the third part of a 10-part series that explores Attention Deficit Hyperactivity Disorder (ADHD). It offers and discusses tips on how to help children with learning differences reach their full potential. These include: (1) start with good nutrition; (2) be sure your child is exercising; (3) make sure your child is getting enough…

  7. How to Help Children with Learning Differences Reach Their Full Potential

    ERIC Educational Resources Information Center

    Lavoie, Theresa

    2008-01-01

    This article is the third part of a 10-part series that explores Attention Deficit Hyperactivity Disorder (ADHD). It offers and discusses tips on how to help children with learning differences reach their full potential. These include: (1) start with good nutrition; (2) be sure your child is exercising; (3) make sure your child is getting enough…

  8. Relaxation and approximate factorization methods for the unsteady full potential equation

    NASA Technical Reports Server (NTRS)

    Shankar, V.; Ide, H.; Gorski, J.

    1984-01-01

    The unsteady form of the full potential equation is solved in conservation form, using implicit methods based on approximate factorization and relaxation schemes. A local time linearization for density is introduced to enable solution to the equation in terms of phi, the velocity potential. A novel flux-biasing technique is applied to generate proper forms of the artificial viscosity, to treat hyperbolic regions with shocks and sonic lines present. The wake is properly modeled by accounting not only for jumps in phi, but also for jumps in higher derivatives of phi obtained from requirements of density continuity. The far field is modeled using the Riemann invariants to simulate nonreflecting boundary conditions. Results are presented for flows over airfoils, cylinders, and spheres. Comparisons are made with available Euler and full potential results.

  9. Numerical solution of the full potential equation using a chimera grid approach

    NASA Technical Reports Server (NTRS)

    Holst, Terry L.

    1995-01-01

    A numerical scheme utilizing a chimera zonal grid approach for solving the full potential equation in two spatial dimensions is described. Within each grid zone a fully-implicit approximate factorization scheme is used to advance the solution one interaction. This is followed by the explicit advance of all common zonal grid boundaries using a bilinear interpolation of the velocity potential. The presentation is highlighted with numerical results simulating the flow about a two-dimensional, nonlifting, circular cylinder. For this problem, the flow domain is divided into two parts: an inner portion covered by a polar grid and an outer portion covered by a Cartesian grid. Both incompressible and compressible (transonic) flow solutions are included. Comparisons made with an analytic solution as well as single grid results indicate that the chimera zonal grid approach is a viable technique for solving the full potential equation.

  10. 2D semiconductor optoelectronics

    NASA Astrophysics Data System (ADS)

    Novoselov, Kostya

    The advent of graphene and related 2D materials has recently led to a new technology: heterostructures based on these atomically thin crystals. The paradigm proved itself extremely versatile and led to rapid demonstration of tunnelling diodes with negative differential resistance, tunnelling transistors, photovoltaic devices, etc. By taking the complexity and functionality of such van der Waals heterostructures to the next level we introduce quantum wells engineered with one atomic plane precision. Light emission from such quantum wells, quantum dots and polaritonic effects will be discussed.

  11. Impact of fraction unbound, CYP3A, and CYP2D6 in vivo activities, and other potential covariates to the clearance of tramadol enantiomers in patients with neuropathic pain.

    PubMed

    de Moraes, Natália V; Lauretti, Gabriela R; Coelho, Eduardo B; Godoy, Ana Leonor P C; Neves, Daniel V; Lanchote, Vera L

    2016-04-01

    The pharmacokinetics of tramadol is characterized by a large interindividual variability, which is partially attributed to polymorphic CYP2D6 metabolism. The contribution of CYP3A, CYP2B6, fraction unbound, and other potential covariates remains unknown. This study aimed to investigate the contribution of in vivo activities of cytochrome P450 (CYP) 2D6 and 3A as well as other potential covariates (CYP2B6 genotype to the SNP g.15631G>T, fraction unbound, age, body weight, creatinine clearance) to the enantioselective pharmacokinetics of tramadol. Thirty patients with neuropathic pain and phenotyped as CYP2D6 extensive metabolizers were treated with a single oral dose of 100 mg tramadol. Multiple linear regressions were performed to determine the contribution of CYP activities and other potential covariates to the clearance of tramadol enantiomers. The apparent total clearances were 44.9 (19.1-102-2) L/h and 55.2 (14.8-126.0) L/h for (+)- and (-)-tramadol, respectively [data presented as median (minimum-maximum)]. Between 79 and 83% of the overall variation in apparent clearance of tramadol enantiomers was explained by fraction unbound, CYP2D6, and CYP3A in vivo activities and body weight. Fraction unbound explained 47 and 41% of the variation in clearance of (+)-tramadol and (-)-tramadol, respectively. Individually, CYP2D6 and CYP3A activities were shown to have moderate contribution on clearance of tramadol enantiomers (11-16% and 11-18%, respectively). In conclusion, factors affecting fraction unbound of drugs (such as hyperglycemia or co-administration of drugs highly bound to plasma proteins) should be monitored, because this parameter dominates the elimination of tramadol enantiomers. © 2015 Société Française de Pharmacologie et de Thérapeutique.

  12. Design of multi-functional 2D open-shell organic networks with mechanically controllable properties† †Electronic supplementary information (ESI) available: (1) plot of twist angle vs. energy profiles for TPM and PTM molecules, (2) plot of bi-axial vs. uni-axial strain, (3) plots of structure and spin density for PTM 2D-COF upon strain, (4) plots of band structure of PTM 2D-COF upon strain, (5) plot of SOMO–SUMO energy difference for TPM and PTM molecules, (6) full details of magnetic coupling calculations. See DOI: 10.1039/c6sc01412g Click here for additional data file.

    PubMed Central

    Alcón, Isaac; Reta, Daniel; Moreira, Iberio de P. R.

    2017-01-01

    Triarylmethyls (TAMs) are prominent highly attractive open shell organic molecular building blocks for materials science, having been used in breakthrough syntheses of organic magnetic polymers and metal organic frameworks. With their radical π-conjugated nature and a proven capacity to possess high stability via suitable chemical design, TAMs display a variety of desirable characteristics which can be exploited for a wide range of applications. Due to their particular molecular and electronic structure, the spin localization in TAMs almost entirely depends on the dihedral angles of their three aryl rings with respect to the central methyl carbon atom plane, which opens up the possibility of controlling their fundamental properties by twisting the three aryl rings. Aryl ring twist angles can be tuned to a single value by specific chemical functionalisation but controlling them by external means in organic materials or devices represents a challenging task which has not yet been experimentally achieved. Herein, through rational chemical design we propose two 2D covalent organic frameworks (2D-COFs) based on specific TAM building blocks. By employing ab initio computational modeling we demonstrate that it is possible to externally manipulate the aryl ring twist angles in these 2D-linked TAM frameworks by external mechanical means. Furthermore, we show this structural manipulation allows for finely tuning the most important characteristics of these materials such as spin localization, optical electronic transitions and magnetic interactions. Due to the enormous technological potential offered by this new class of material and the fact that our work is guided by real advances in organic materials synthesis, we believe that our predictions will inspire the experimental realization of radical-2D-COFs with externally controllable characteristics. PMID:28451241

  13. Model of Odd N in the Terrestrial Thermosphere: 1. A First Principles Calculation of the NO2 Potential Energy Surfaces Relevant to the Production of NO via the N(2D)+O2 Reaction.

    NASA Astrophysics Data System (ADS)

    Dothe, H.; Braunstein, M.; Duff, J. W.; Sharma, R. D.

    2001-12-01

    The daytime observation of 5.3 μ m thermospheric emission from the NO fundamental vibration-rotation band by the interferometer aboard the cryogenic infrared radiance instrumentation for shuttle (CIRRIS 1A) has provided important insight into the phenomenology of NO formation. The four major mechanisms to the 5.3 μ m emission considered by previous modeling are solar pumping, inelastic collisions of O with NO(v=0), the reactions of N(2D) with O2, and the reactions of N(4S) with O2. It has previously been shown that the reaction of N(4S) with O2 is consistent with rotationally nonthermal 5.3 μ m emission, while the N(2D)+O2 reaction has been assumed to contribute to rotationally thermal emission. The assumption of a thermal rotational distribution from the N(2D)+O2 reaction cannot be confirmed by the CIRRIS 1A data. The existence of a significant fraction of nonthermal atoms in the tail of the N(2D) energy distribution function (EDF) in the daylit thermosphere was demonstrated earlier (AGU Spring 2001). Therefore the investigation of possible nonthermal behavior in NO formation via the N(2D)+O2 reaction in the daylit and aurorally dosed thermosphere requires energy dependent cross sections for the reaction between N(2D) and O2. To calculate the N(2D)+O2 cross sections, potential energy surfaces (PES) of the NO2 system are required. The output of these calculations include the energy dependent cross sections and the vibrational and rotational distribution of the nascent NO needed for accurate calculation of the cooling rates due to 5.3 μ m emission. This work concentrates on the first step towards the calculation of such cross sections, the ab initio calculations of the NO2 PES. Previous existing PES, using different basis sets and electron correlation levels, have shown disagreements in the magnitude of the barriers for the lowest lying doublet surfaces in the reaction entrance channel. Comparative results from our calculations are presented here, showing PES

  14. Quantitative 2D liquid-state NMR.

    PubMed

    Giraudeau, Patrick

    2014-06-01

    Two-dimensional (2D) liquid-state NMR has a very high potential to simultaneously determine the absolute concentration of small molecules in complex mixtures, thanks to its capacity to separate overlapping resonances. However, it suffers from two main drawbacks that probably explain its relatively late development. First, the 2D NMR signal is strongly molecule-dependent and site-dependent; second, the long duration of 2D NMR experiments prevents its general use for high-throughput quantitative applications and affects its quantitative performance. Fortunately, the last 10 years has witnessed an increasing number of contributions where quantitative approaches based on 2D NMR were developed and applied to solve real analytical issues. This review aims at presenting these recent efforts to reach a high trueness and precision in quantitative measurements by 2D NMR. After highlighting the interest of 2D NMR for quantitative analysis, the different strategies to determine the absolute concentrations from 2D NMR spectra are described and illustrated by recent applications. The last part of the manuscript concerns the recent development of fast quantitative 2D NMR approaches, aiming at reducing the experiment duration while preserving - or even increasing - the analytical performance. We hope that this comprehensive review will help readers to apprehend the current landscape of quantitative 2D NMR, as well as the perspectives that may arise from it.

  15. A full-potential approach to the relativistic single-site Green’s function

    NASA Astrophysics Data System (ADS)

    Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, G. Malcolm

    2016-09-01

    One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this paper we demonstrate a new formalism to calculate the relativistic full-potential single-site Green’s function. We implement this method to calculate the single-site density of states and electron charge densities. The code is rigorously tested and with the help of Krein’s theorem, the relativistic effects and full potential effects in group V elements and noble metals are thoroughly investigated.

  16. A full-potential approach to the relativistic single-site Green's function

    SciTech Connect

    Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, George Malcolm

    2016-07-07

    One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potential effects in group V elements and noble metals are thoroughly investigated.

  17. A full-potential approach to the relativistic single-site Green's function

    SciTech Connect

    Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, George Malcolm

    2016-07-07

    One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potential effects in group V elements and noble metals are thoroughly investigated.

  18. Full potential methods for analysis/design of complex aerospace configurations

    NASA Technical Reports Server (NTRS)

    Shankar, Vijaya; Szema, Kuo-Yen; Bonner, Ellwood

    1986-01-01

    The steady form of the full potential equation, in conservative form, is employed to analyze and design a wide variety of complex aerodynamic shapes. The nonlinear method is based on the theory of characteristic signal propagation coupled with novel flux biasing concepts and body-fitted mapping procedures. The resulting codes are vectorized for the CRAY XMP and the VPS-32 supercomputers. Use of the full potential nonlinear theory is demonstrated for a single-point supersonic wing design and a multipoint design for transonic maneuver/supersonic cruise/maneuver conditions. Achievement of high aerodynamic efficiency through numerical design is verified by wind tunnel tests. Other studies reported include analyses of a canard/wing/nacelle fighter geometry.

  19. A conservative implicit finite difference algorithm for the unsteady transonic full potential equation

    NASA Technical Reports Server (NTRS)

    Steger, J. L.; Caradonna, F. X.

    1980-01-01

    An implicit finite difference procedure is developed to solve the unsteady full potential equation in conservation law form. Computational efficiency is maintained by use of approximate factorization techniques. The numerical algorithm is first order in time and second order in space. A circulation model and difference equations are developed for lifting airfoils in unsteady flow; however, thin airfoil body boundary conditions have been used with stretching functions to simplify the development of the numerical algorithm.

  20. Application of a Chimera Full Potential Algorithm for Solving Aerodynamic Problems

    NASA Technical Reports Server (NTRS)

    Holst, Terry L.; Kwak, Dochan (Technical Monitor)

    1997-01-01

    A numerical scheme utilizing a chimera zonal grid approach for solving the three dimensional full potential equation is described. Special emphasis is placed on describing the spatial differencing algorithm around the chimera interface. Results from two spatial discretization variations are presented; one using a hybrid first-order/second-order-accurate scheme and the second using a fully second-order-accurate scheme. The presentation is highlighted with a number of transonic wing flow field computations.

  1. Comparison of Euler and full potential marching techniques for flows over complex configurations

    NASA Technical Reports Server (NTRS)

    Szema, K. Y.; Chakravarthy, S. R.; Shankar, V.; Byerly, J.

    1986-01-01

    Two recently developed aerodynamic prediction techniques based on the steady full potential equation and the unsteady Euler equations have been applied to a variety of three-dimensional supersonic flow problems exhibiting embedded subsonic regions. Both techniques utilize planar Gauss-Seidel relaxation in the marching direction and approximate factorization in the cross-flow plane. A conservative switching scheme and flux bias technique are employed in the full potential method to transition from the supersonic marching procedure to a subsonic relaxation algorithm and vice versa. A new unified approach with finite volume, high accuracy (up to third order) Total Variation Diminishing formulation (based on Roe's scheme) is used in the Euler solver. In the supersonic regions of the flow an 'infinitely large' time step is employed, and a finite time step is applied in the subsonic regions of the flow to reach the steady-state as a time-asymptote. Numerical solutions are obtained for a number of complex configurations, including: (1) an elliptic waverider, (2) a realistic fighter configuration, (3) the Space Shuttle, and (4) a Shuttle-like configuration. Both the Full Potential and Euler numerical results are in good agreement with available experimental data.

  2. An entropy correction method for unsteady full potential flows with strong shocks

    NASA Technical Reports Server (NTRS)

    Whitlow, W., Jr.; Hafez, M. M.; Osher, S. J.

    1986-01-01

    An entropy correction method for the unsteady full potential equation is presented. The unsteady potential equation is modified to account for entropy jumps across shock waves. The conservative form of the modified equation is solved in generalized coordinates using an implicit, approximate factorization method. A flux-biasing differencing method, which generates the proper amounts of artificial viscosity in supersonic regions, is used to discretize the flow equations in space. Comparisons between the present method and solutions of the Euler equations and between the present method and experimental data are presented. The comparisons show that the present method more accurately models solutions of the Euler equations and experiment than does the isentropic potential formulation.

  3. Application of a nonisentropic full potential method to AGARD standard airfoils

    NASA Technical Reports Server (NTRS)

    Whitlow, Woodrow, Jr.

    1988-01-01

    An entropy-correction method for the unsteady full potential equation is presented. The unsteady potential equation is modified to model the entropy jumps across shock waves. The conservative form of the modified equation is solved in generalized coordinates using an implicit, approximate factorization method. A flux-biasing differencing method, which generates the proper amounts of artificial viscosity in supersonic regions, is used to discretize the flow equations in space. Calculated results are presented for the NLR 7301, NACA 0012, and NACA 64A010A airfoils. Comparisons of the present method and solutions of the Euler equations are presented for the NLR 7301 airfoil, and comparisons of the present method and experimental data are presented for all three airfoils. The comparisons show that the present method more accurately models solutions of the Euler equations and experiment than does the isentropic potential formulation. In addition, it is shown that modeling shock-generated entropy extends the range of validity of the full potential method.

  4. Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysis.

    PubMed

    Li, Jiazhong; Li, Shuyan; Bai, Chongliang; Liu, Huanxiang; Gramatica, Paola

    2013-07-01

    Malaria is a fatal tropical and subtropical disease caused by the protozoal species Plasmodium. Many commonly available antimalarial drugs and therapies are becoming ineffective because of the emergence of multidrug resistant Plasmodium falciparum, which drives the need for the development of new antimalarial drugs. Recently, a series of 3-carboxyl-4(1H)-quinolone analogs, derived from the famous compound endochin, were reported as promising candidates for orally efficacious antimalarials. In this study, to analyze the structure-activity relationships (SAR) of these quinolones and investigate the structural requirements for antimalarial activity, the 2D multiple linear regressions (MLR) method and 3D comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods are employed to evolve different QSAR models. All these models give satisfactory results with highly accurate fitting and strong external predictive abilities for chemicals not used in model development. Furthermore, the contour maps from 3D models can provide an intuitive understanding of the key structure features responsible for the antimalarial activities. In conclusion, we summarize the detailed position-specific structural requirements of these derivatives accordingly. All these results are helpful for the rational design of new compounds with higher antimalarial bioactivities. Copyright © 2013 Elsevier Inc. All rights reserved.

  5. Xanthomonas citri subsp. citri surface proteome by 2D-DIGE: Ferric enterobactin receptor and other outer membrane proteins potentially involved in citric host interaction.

    PubMed

    Carnielli, Carolina Moretto; Artier, Juliana; de Oliveira, Julio Cezar Franco; Novo-Mansur, Maria Teresa Marques

    2017-01-16

    Xanthomonas citri subsp. citri (XAC) is the causative agent of citrus canker, a disease of great economic impact around the world. Understanding the role of proteins on XAC cellular surface can provide new insights on pathogen-plant interaction. Surface proteome was performed in XAC grown in vivo (infectious) and in vitro (non-infectious) conditions, by labeling intact cells followed by cellular lysis and direct 2D-DIGE analysis. Seventy-nine differential spots were analyzed by mass spectrometry. Highest relative abundance for in vivo condition was observed for spots containing DnaK protein, 60kDa chaperonin, conserved hypothetical proteins, malate dehydrogenase, phosphomannose isomerase, and ferric enterobactin receptors. Elongation factor Tu, OmpA-related proteins, Oar proteins and some Ton-B dependent receptors were found in spots decreased in vivo. Some proteins identified on XAC's surface in infectious condition and predicted to be cytoplasmic, such as DnaK and 60KDa chaperonin, have also been previously found at cellular surface in other microorganisms. This is the first study on XAC surface proteome and results point to mediation of molecular chaperones in XAC-citrus interaction. The approach utilized here can be applied to other pathogen-host interaction systems and help to achieve new insights in bacterial pathogenicity toward promising targets of biotechnological interest.

  6. Synthesis and antiproliferative activity of a series of novel 6-substituted pyrido[3,2-d]pyrimidines as potential nonclassical lipophilic antifolates targeting dihydrofolate reductase.

    PubMed

    Wang, Meng; Yang, Jiajia; Yuan, Mengmeng; Xue, Liangmin; Li, Hao; Tian, Chao; Wang, Xiaowei; Liu, Junyi; Zhang, Zhili

    2017-03-10

    Dihydrofolate reductase (DHFR) has been a well-recognized target for the treatment of many diseases. Based on 8,10-dideazaminopterins, which are classical antifolates that potently inhibit DHFR, we have designed a series of novel 2,4-diamino-6-substituted pyrido[3,2-d]pyrimidines. By removing the glutamate moiety and introducing lipophilic groups, we hoped to improve passive diffuse through the cell membranes. The target compounds were efficiently synthesized using one-pot procedure and evaluated in vitro for DHFR inhibition and antitumor activity. Compounds 5e, 5h, 5i and 5k were the most potent inhibitors of recombinant human DHFR (rhDHFR) with IC50 values in the range 0.2-1.0 μM. Analysis using flow cytometric indicated that the effect of compound 5k on cell cycle progression was linked to induction of S phase arrest. Compounds 5g, 5h, 5i and 5k showed broad spectrum antitumor activity against four different tumor cell lines, with IC50 values in the range 0.07-23 μM. Molecular docking investigations showed that the trimethoyphenyl ring of compound 5k occupied a position near the cofactor-binding site in the rhDHFR-inhibitor complex, with close intermolecular contacts with Asp21, Phe31, Ser59, Ile60 and Pro61. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

  7. Synthesis of Schiff bases of naphtha[1,2-d]thiazol-2-amine and metal complexes of 2-(2'-hydroxy)benzylideneaminonaphthothiazole as potential antimicrobial agents.

    PubMed

    Azam, Faizul; Singh, Satendra; Khokhra, Sukhbir Lal; Prakash, Om

    2007-06-01

    A series of 2-benzylideneaminonaphthothiazoles were designed and synthesized incorporating the lipophilic naphthalene ring to render them more capable of penetrating various biomembranes. Schiff bases were synthesized by the reaction of naphtha[1,2-d]thiazol-2-amine with various substituted aromatic aldehydes. 2-(2'-Hydroxy)benzylideneaminonaphthothiazole was converted to its Co(II), Ni(II) and Cu(II) metal complexes upon treatment with metal salts in ethanol. All the compounds were evaluated for their antibacterial activities by paper disc diffusion method with Gram positive Staphylococcus aureus and Staphylococcus epidermidis and Gram negative Escherichia coli and Pseudomonas aeruginosa bacteria. The minimum inhibitory concentrations of all the Schiff bases and metal complexes were determined by agar streak dilution method. All the compounds moderately inhibited the growth of Gram positive and Gram negative bacteria. In the present study among all Schiff bases 2-(2'-hydroxy)benzylideneaminonaphthothiazole showed maximum inhibitory activity and among metal complexes Cu(II) metal complex was found to be most potent. The results obtained validate the hypothesis that Schiff bases having substitution with halogens, hydroxyl group and nitro group at phenyl ring are required for the antibacterial activity while methoxy group at different positions in the aromatic ring has minimal role in the inhibitory activity. The results also indicated that the metal complexes are better antibacterial agents as compared to the Schiff bases.

  8. Full-dimensional diabatic potential energy surfaces including dissociation: the ²E″ state of NO₃.

    PubMed

    Eisfeld, Wolfgang; Vieuxmaire, Olivier; Viel, Alexandra

    2014-06-14

    A scheme to produce accurate full-dimensional coupled diabatic potential energy surfaces including dissociative regions and suitable for dynamical calculations is proposed. The scheme is successfully applied to model the two-sheeted surface of the (2)E″ state of the NO3 radical. An accurate potential energy surface for the NO₃⁻ anion ground state is developed as well. Both surfaces are based on high-level ab initio calculations. The model consists of a diabatic potential matrix, which is expanded to higher order in terms of symmetry polynomials of symmetry coordinates. The choice of coordinates is key for the accuracy of the obtained potential energy surfaces and is discussed in detail. A second central aspect is the generation of reference data to fit the expansion coefficients of the model for which a stochastic approach is proposed. A third ingredient is a new and simple scheme to handle problematic regions of the potential energy surfaces, resulting from the massive undersampling by the reference data unavoidable for high-dimensional problems. The final analytical diabatic surfaces are used to compute the lowest vibrational levels of NO₃⁻ and the photo-electron detachment spectrum of NO₃⁻ leading to the neutral radical in the (2)E″ state by full dimensional multi-surface wave-packet propagation for NO3 performed using the Multi-Configuration Time Dependent Hartree method. The achieved agreement of the simulations with available experimental data demonstrates the power of the proposed scheme and the high quality of the obtained potential energy surfaces.

  9. A service improvement project to review prescribing information provided by general practitioners for new referrals to a UK National Health Service hospital pain clinic: potential implications of CYP2D6 enzyme inhibition

    PubMed Central

    Radford, Helen; Fitzgerald, Pauline; Martin, Stephen; Johnson, Mark I

    2016-01-01

    Introduction: Chronic pain is often managed using co-prescription of analgesics and adjuvants, with concomitant medication prescribed for comorbidities. Patients may have suboptimal response to some analgesics or be at risk of drug interactions or adverse drug reactions (ADRs) due to polypharmacy affecting CYP2D6 enzyme activity. The aim of the service improvement project was to determine the proportion of patients referred to a specialist pain service in the UK National Health Service (NHS) by general practitioners (GPs) who may be at risk of suboptimal analgesic response or ADRs due to CYP2D6 inhibition through polypharmacy. This was achieved by reviewing clinical prescribing information provided by GPs at time of referral. It was hoped that the findings could be used to aid clinical and prescribing decisions without conducting CYP2D6 genotyping or phenotyping. Methods: A review of letters from 250 patients referred to an NHS hospital pain service from GPs over a 3-month period was undertaken. Information about current and concomitant medications was analysed to identify the potential for CYP2D6 inhibition and adverse events. Results: Letters failed to provide information about current pain medication for 20 (8%) patients or non-pain concomitant medication for 54 (21.6%) patients. Of 176 patients, 52 (29.5%) patients with information about non-pain concomitant medication had been prescribed at least one known CYP2D6 inhibitor. A total of 35 (19.9%) patients were identified as being at risk of an adverse drug reaction and 33 (18.75%) patients at risk of suboptimal analgesic response due to co-administration of CYP2D6 inhibitors. Conclusion: The review revealed the need for improved detail in GP referral letters used to transfer care to UK NHS hospital pain clinics. There is a need to consider an individual’s CYP2D6 phenotype when prescribing analgesic prodrugs to manage persistent pain. Caution is needed when patients are co-prescribed codeine or tramadol with

  10. A full potential inverse method based on a density linearization scheme for wing design

    NASA Technical Reports Server (NTRS)

    Shankar, V.

    1982-01-01

    A mixed analysis inverse procedure based on the full potential equation in conservation form was developed to recontour a given base wing to produce density linearization scheme in applying the pressure boundary condition in terms of the velocity potential. The FL030 finite volume analysis code was modified to include the inverse option. The new surface shape information, associated with the modified pressure boundary condition, is calculated at a constant span station based on a mass flux integration. The inverse method is shown to recover the original shape when the analysis pressure is not altered. Inverse calculations for weakening of a strong shock system and for a laminar flow control (LFC) pressure distribution are presented. Two methods for a trailing edge closure model are proposed for further study.

  11. Valleytronics in 2D materials

    NASA Astrophysics Data System (ADS)

    Schaibley, John R.; Yu, Hongyi; Clark, Genevieve; Rivera, Pasqual; Ross, Jason S.; Seyler, Kyle L.; Yao, Wang; Xu, Xiaodong

    2016-11-01

    Semiconductor technology is currently based on the manipulation of electronic charge; however, electrons have additional degrees of freedom, such as spin and valley, that can be used to encode and process information. Over the past several decades, there has been significant progress in manipulating electron spin for semiconductor spintronic devices, motivated by potential spin-based information processing and storage applications. However, experimental progress towards manipulating the valley degree of freedom for potential valleytronic devices has been limited until very recently. We review the latest advances in valleytronics, which have largely been enabled by the isolation of 2D materials (such as graphene and semiconducting transition metal dichalcogenides) that host an easily accessible electronic valley degree of freedom, allowing for dynamic control.

  12. A full-potential approach to the relativistic single-site Green's function

    DOE PAGES

    Liu, Xianglin; Wang, Yang; Eisenbach, Markus; ...

    2016-07-07

    One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potentialmore » effects in group V elements and noble metals are thoroughly investigated.« less

  13. Conservative implicit schemes for the full potential equation applied to transonic flows

    NASA Technical Reports Server (NTRS)

    Holst, T. L.; Ballhaus, W. F.

    1978-01-01

    Implicit approximate factorization techniques (AF) were investigated for the solution of matrix equations resulting from finite difference approximations to the full potential equation in conservation form. For transonic flows, an artificial viscosity, required to maintain stability in supersonic regions, was introduced by an upwind bias of the density. Two implicit AF procedures are presented and their convergence performance is compared with that of the standard transonic solution procedure, successive line overrelaxation (SLOR). Subcritical and supercritical test cases are considered. The results indicate that the AF schemes are substantially faster than SLOR.

  14. Three dimensional full potential method for the aeroelastic modeling of propfans

    NASA Technical Reports Server (NTRS)

    Williams, Marc H.; Ku, Chieh C.

    1990-01-01

    A three-dimensional time dependent full potential aerodynamic analysis of single rotation propellers has been developed. The primary purpose of the code is to provide a capability of doing propfan aeroelastic analysis in the nonlinear transonic regime. A secondary purpose is to provide a validation of the unsteady lifting surface panel method that has been have developed. Results will be shown for steady state aerodynamic loading, unsteady aerodynamic response to forced aeroelastic deformations, and free aeroelastic response. Comparisons are made to experimental data and corresponding panel code results.

  15. Full potential solution of transonic quasi-3-D flow through a cascade using artificial compressability

    NASA Technical Reports Server (NTRS)

    Farrell, C.; Adamczyk, J.

    1981-01-01

    The three-dimensional flow in a turbomachinery blade row was approximated by correcting for streamtube convergence and radius change in the throughflow direction. The method is a fully conservative solution of the full potential equation incorporating the finite volume technique on body fitted periodic mesh, with an artificial density imposed in the transonic region to insure stability and the capture of shock waves. Comparison of results for several supercritical blades shows good agreement with their hodograph solutions. Other calculations for these profiles as well as standard NACA blade sections indicate that this is a useful scheme analyzing both the design and off-design performance of turbomachinery blading.

  16. Electronic and magnetic properties of Cr doped graphene; Full potential approach

    SciTech Connect

    Thakur, Jyoti Kashyap, Manish K.; Saini, Hardev S.

    2015-08-28

    The electronic and magnetic properties of pristine and Cr doped graphene have been calculated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method based on Density Functional Theory (DFT). The exchange and correlation (XC) effects were taken into account by generalized gradient approximation (GGA). The calculated results show that Cr doping introduces appropriate magnetic moment on graphene. The p-d interaction between 3d states of Cr atom and p-states of C atom are responsible for half metallicity in graphene. The calculated Half-metallic behavior of Cr-doped graphene makes it an ideal candidate for spintronic applications.

  17. Artificial compressibility methods for numerical solutions of transonic full potential equation

    NASA Technical Reports Server (NTRS)

    Hafez, M.; Murman, E.; South, J.

    1979-01-01

    New methods for transonic flow computations based on the full potential equation in conservation form are presented. The idea is to modify slightly the density (due to the artificial viscosity in the supersonic region), and solve the resulting elliptic-like problem iteratively. It is shown that standard discretization techniques (central differencing) as well as some standard iterative procedures (SOR, ADI, and explicit methods) are applicable to the modified transonic mixed-type equation. Calculations of transonic flows around cylinders and airfoils are discussed with special emphasis on the explicit methods that are suitable for vector processing on the STAR 100 computer.

  18. Linear optical properties of solids within the full-potential linearized augmented planewave method

    NASA Astrophysics Data System (ADS)

    Ambrosch-Draxl, Claudia; Sofo, Jorge O.

    2006-07-01

    We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within the random-phase approximation is provided. The momentum matrix elements are evaluated in detail for the LAPW basis, and the interband as well as the intra-band contributions to the dielectric tensor are given. As an example the formalism is applied to Aluminum. The program is available as a module within the WIEN2k code.

  19. An implicit algorithm for the conservative transonic full potential equation using an arbitrary mesh

    NASA Technical Reports Server (NTRS)

    Holst, T. L.

    1978-01-01

    A new, implicit approximate factorization (AF) algorithm designed to solve the conservative full-potential equation for the transonic flow past arbitrary airfoils has been developed. The new algorithm uses an upwind bias of the density coefficient to provide stability in supersonic regions. This allows the simple two- and three-banded matrix form of the AF scheme to be retained over the entire flow field, even in regions of supersonic flow. A numerical transformation is used to establish an arbitrary body-fitted finite-difference mesh. Airfoil pressure distributions have been computed and are in good agreement with independent results.

  20. A full potential flow analysis with realistic wake influence for helicopter rotor airload prediction

    NASA Technical Reports Server (NTRS)

    Egolf, T. Alan; Sparks, S. Patrick

    1987-01-01

    A 3-D, quasi-steady, full potential flow solver was adapted to include realistic wake influence for the aerodynamic analysis of helicopter rotors. The method is based on a finite difference solution of the full potential equation, using an inner and outer domain procedure for the blade flowfield to accommodate wake effects. The nonlinear flow is computed in the inner domain region using a finite difference solution method. The wake is modeled by a vortex lattice using prescribed geometry techniques to allow for the inclusion of realistic rotor wakes. The key feature of the analysis is that vortices contained within the finite difference mesh (inner domain) were treated with a vortex embedding technique while the influence of the remaining portion of the wake (in the outer domain) is impressed as a boundary condition on the outer surface of the finite difference mesh. The solution procedure couples the wake influence with the inner domain solution in a consistent and efficient solution process. The method has been applied to both hover and forward flight conditions. Correlation with subsonic and transonic hover airload data is shown which demonstrates the merits of the approach.

  1. An investigation of the internal sum convergence in the full potential multiple scattering theory

    NASA Astrophysics Data System (ADS)

    Wang, Yang; Rusanu, Aurelian; Stocks, G.; Faulkner, J.

    2013-03-01

    The ab initio methods based on multiple scattering theory (MST) have proved to be a very powerful technique for the electronic structure calculation for solids. The latest advances in the implementation of full potential MST have allowed us to investigate dislocations, point defects, and radiation damage effects on the physical properties of structural materials. In the conventional formulation of full potential MST, the single site wavefunctions ϕl , m are expanded in terms of spherical harmonics with angular momentum l up to a cutoff value ϕ-lmax. This cutoff value defines the extension of the internal sum and is usually taken to be the same as KKR-lmax, the cutoff value for the Bloch wave expansion (in terms of ϕl , m) so that the single site sine and cosine scattering matrices used for calculating the t-matrix and the Green function are square matrices. In this presentation, we show a technique that allows for ϕ-lmax to be greater than KKR-lmax, so to allow for converging the internal sum, while keeping the calculation of the t-matrix and the Green function tractable. We compare the results obtained from different ϕ-lmax values and discuss the implications of the internal sum convergence. Work supported by the Center for Defect Physics in Structural Materials (CDP), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (GMS).

  2. Isolation and full characterisation of a potentially allergenic lipid transfer protein (LTP) in almond.

    PubMed

    Buhler, Sofie; Tedeschi, Tullia; Faccini, Andrea; Garino, Cristiano; Arlorio, Marco; Dossena, Arnaldo; Sforza, Stefano

    2015-01-01

    Non-specific lipid transfer proteins (nsLTP) were shown to be among the most significant allergens, in particular in several fruits belonging to the Rosaceae family. The molecular features of LTPs, such as the presence of eight cysteine residues forming four disulfide bridges, confer a compact structure, decreasing the probability of degradation due to cooking or digestion, thereby increasing the chance of systemic absorption and severe allergic reactions. Few studies on LTP-induced allergies regarding almond (Prunus dulcis L) are available in the literature. In the present work, we describe for the first time the extraction and purification of an almond LTP, achieving its full characterisation by using liquid chromatography and exact mass spectrometry; the full sequence was identified by means of LC-ESI-Orbitrap-MS applying a bottom-up approach. The characterised protein consists of 92 amino acids and has a calculated exact MW of 9579.0. The presence of four disulfide bridges was confirmed after reduction, as shown by a mass increment of 8 Da. Finally, its potential allergenicity was confirmed via an in silico approach. The results presented here demonstrate the enormous potential of advanced MS techniques for obtaining high-quality structural and functional data of allergenic proteins in a short time.

  3. Ab initio treatment of noncollinear magnets with the full-potential linearized augmented plane wave method

    NASA Astrophysics Data System (ADS)

    Kurz, Ph.; Förster, F.; Nordström, L.; Bihlmayer, G.; Blügel, S.

    2004-01-01

    The massively parallelized full-potential linearized augmented plane-wave bulk and film program FLEUR for first-principles calculations in the context of density functional theory was adapted to allow calculations of materials with complex magnetic structures—i.e., with noncollinear spin arrangements and incommensurate spin spirals. The method developed makes no shape approximation to the charge density and works with the continuous vector magnetization density in the interstitial and vacuum region and a collinear magnetization density in the spheres. We give an account of the implementation. Important technical aspects, such as the formulation of a constrained local moment method in a full-potential method that works with a vector magnetization density to deal with specific preselected nonstationary-state spin configurations, the inclusion of the generalized gradient approximation in a noncollinear framework, and the spin-relaxation method are discussed. The significance and validity of different approximations are investigated. We present examples to the various strategies to explore the magnetic ground state, metastable states, and magnetic phase diagrams by relaxation of spin arrangements or by performing calculations for constraint spin configurations to invest the functional dependence of the total energy and magnetic moment with respect to external parameters.

  4. 2D potential measurements by applying automatic beam adjustment system to heavy ion beam probe diagnostic on the Large Helical Device

    SciTech Connect

    Shimizu, A. Ido, T.; Kato, S.; Hamada, Y.; Kurachi, M.; Makino, R.; Nishiura, M.; Nishizawa, A.

    2014-11-15

    Two-dimensional potential profiles in the Large Helical Device (LHD) were measured with heavy ion beam probe (HIBP). To measure the two-dimensional profile, the probe beam energy has to be changed. However, this task is not easy, because the beam transport line of LHD-HIBP system is very long (∼20 m), and the required beam adjustment consumes much time. To reduce the probe beam energy adjustment time, an automatic beam adjustment system has been developed. Using this system, required time to change the probe beam energy is dramatically reduced, such that two-dimensional potential profiles were able to be successfully measured with HIBP by changing the probe beam energy shot to shot.

  5. Assessing 2D electrophoretic mobility spectroscopy (2D MOSY) for analytical applications.

    PubMed

    Fang, Yuan; Yushmanov, Pavel V; Furó, István

    2016-12-08

    Electrophoretic displacement of charged entity phase modulates the spectrum acquired in electrophoretic NMR experiments, and this modulation can be presented via 2D FT as 2D mobility spectroscopy (MOSY) spectra. We compare in various mixed solutions the chemical selectivity provided by 2D MOSY spectra with that provided by 2D diffusion-ordered spectroscopy (DOSY) spectra and demonstrate, under the conditions explored, a superior performance of the former method. 2D MOSY compares also favourably with closely related LC-NMR methods. The shape of 2D MOSY spectra in complex mixtures is strongly modulated by the pH of the sample, a feature that has potential for areas such as in drug discovery and metabolomics. Copyright © 2016 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd. StartCopTextCopyright © 2016 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd.

  6. A new DG nanoscale TFET based on MOSFETs by using source gate electrode: 2D simulation and an analytical potential model

    NASA Astrophysics Data System (ADS)

    Ramezani, Zeinab; Orouji, Ali A.

    2017-08-01

    This paper suggests and investigates a double-gate (DG) MOSFET, which emulates tunnel field effect transistors (M-TFET). We have combined this novel concept into a double-gate MOSFET, which behaves as a tunneling field effect transistor by work function engineering. In the proposed structure, in addition to the main gate, we utilize another gate over the source region with zero applied voltage and a proper work function to convert the source region from N+ to P+. We check the impact obtained by varying the source gate work function and source doping on the device parameters. The simulation results of the M-TFET indicate that it is a suitable case for a switching performance. Also, we present a two-dimensional analytic potential model of the proposed structure by solving the Poisson's equation in x and y directions and by derivatives from the potential profile; thus, the electric field is achieved. To validate our present model, we use the SILVACO ATLAS device simulator. The analytical results have been compared with it.

  7. An efficient full potential implicit method based on characteristics for analysis of supersonic flows

    NASA Technical Reports Server (NTRS)

    Shankar, V.; Osher, S.

    1982-01-01

    A nonlinear aerodynamic prediction technique based on the full potential equation in conservation form has been developed for the treatment of supersonic flows. The method uses the theory of characteristic signal propagation to accurately simulate the flow structure, which includes shock waves and mixed elliptic-hyperbolic crossflow. An implicit approximate factorization scheme is employed to solve the finite-differenced equation. The necessary body-fitted grid system in every marching plane is generated numerically, using an elliptic grid solver. Results are shown for conical and nonconical wing-body combinations and compared with experimental data and Euler calculations. The method demonstrates an enormous savings in execution time and memory requirements over Euler methods.

  8. Fast, Conservative Algorithm for Solving the Transonic Full-Potential Equation

    NASA Technical Reports Server (NTRS)

    Holst, Terry L.

    1980-01-01

    A fast, fully implicit approximate factorization algorithm designed to solve the conservative, transonic, full-potential equation in either two or three dimensions is described. The algorithm uses an upwind bias of the density coefficient for stability in supersonic regions. This provides an effective upwind difference of the streamwise terms for any orientation of the velocity vector (i.e., rotated differencing), thereby greatly enhancing the reliability of the present algorithm. A numerical transformation is used to establish an arbitrary body-fitted, finite-difference mesh. Computed results for both airfoils and simplified wings demonstrate substantial improvement in convergence speed for the new algorithm relative to standard successive-line over-relaxation algorithms.

  9. An implicit, transonic, full-potential code for cascade flow on H-grid topology

    NASA Technical Reports Server (NTRS)

    Kwak, D.

    1983-01-01

    A transonic, full-potential code is developed for computing the flow through two-dimensional cascades using an H-type grid topology that employs an implicit approximate-factorization scheme. The body-conforming H-grid is generated numerically by solving Poisson's equation. The flow-solution algorithm at the coordinate mapping singularity associated with this grid is investigated using two different types of finite-difference schemes. The grid-geometry effect on these schemes is also studied by noting free-stream capturing properties. It is found that by implementing a consistent spatial differencing scheme, the mapping singularities can be resolved numerically, and the grid-geometry-induced error minimized. The code is verified by computing model cascade flow problems.

  10. Parallel Newton-Krylov-Schwarz algorithms for the transonic full potential equation

    NASA Technical Reports Server (NTRS)

    Cai, Xiao-Chuan; Gropp, William D.; Keyes, David E.; Melvin, Robin G.; Young, David P.

    1996-01-01

    We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The overall algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, is robust and, economical for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report their effect on numerical convergence rate, overall execution time, and parallel efficiency on a distributed-memory parallel computer.

  11. Numerical calculation of steady inviscid full potential compressible flow about wind turbine blades

    NASA Technical Reports Server (NTRS)

    Dulikravich, D. S.

    1980-01-01

    The air flow through a propeller-type wind turbine rotor is characterized by three-dimensional rotating cascade effects about the inner portions of the rotor blades and compressibility effects about the tip regions of the blades. In the case of large rotor diameter and/or increased rotor angular speed, the existence of small supersonic zones terminated by weak shocks is possible. An exact nonlinear mathematical model (called a steady Full Potential Equation - FPE) that accounts for the above phenomena has been rederived. An artificially time dependent version of FPE was iteratively solved by a finite volume technique involving an artificial viscosity and a three-level consecutive mesh refinement. The exact boundary conditions were applied by generating a boundary conforming periodic computation mesh.

  12. Electronic and magnetic properties of Mo doped graphene; full potential approach

    SciTech Connect

    Thakur, Jyoti Kashyap, Manish K.; Singh, Mukhtiyar; Saini, Hardev S.

    2015-05-15

    The electronic and magnetic properties of Pristine and Mo doped Graphene have been calculated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method based on Density Functional Theory (DFT). The exchange and correlation (XC) effects were taken into account by generalized gradient approximation (GGA). The calculated results show that Mo doping creates magnetism in Graphene by shifting the energy levels at E{sub F} and opens up a channel for Graphene to be used in real nanoscale device applications. The unpaired d-electrons of Mo atom are responsible for induced magnetism in Graphene. Magnetic ordering created in Graphene in this way makes it suitable for recording media, magnetic sensors, magnetic inks and spintronic devices.

  13. FPCAS3D User's guide: A three dimensional full potential aeroelastic program, version 1

    NASA Technical Reports Server (NTRS)

    Bakhle, Milind A.

    1995-01-01

    The FPCAS3D computer code has been developed for aeroelastic stability analysis of bladed disks such as those in fans, compressors, turbines, propellers, or propfans. The aerodynamic analysis used in this code is based on the unsteady three-dimensional full potential equation which is solved for a blade row. The structural analysis is based on a finite-element model for each blade. Detailed explanations of the aerodynamic analysis, the numerical algorithms, and the aeroelastic analysis are not given in this report. This guide can be used to assist in the preparation of the input data required by the FPCAS3D code. A complete description of the input data is provided in this report. In addition, six examples, including inputs and outputs, are provided.

  14. Numerical calculation of steady inviscid full potential compressible flow about wind turbine blades

    NASA Technical Reports Server (NTRS)

    Dulikravich, D. S.

    1980-01-01

    The air flow through a propeller-type wind turbine rotor is characterized by three-dimensional rotating cascade effects about the inner portions of the rotor blades and compressibility effects about the tip regions of the blades. In the case of large rotor diameter and/or increased rotor angular speed, the existence of small supersonic zones terminated by weak shocks is possible. An exact nonlinear mathematical model (called a steady Full Potential Equation - FPE) that accounts for the above phenomena has been rederived. An artificially time dependent version of FPE was iteratively solved by a finite volume technique involving an artificial viscosity and a three-level consecutive mesh refinement. The exact boundary conditions were applied by generating a boundary conforming periodic computation mesh.

  15. A fast, conservative algorithm for solving the transonic full-potential equation

    NASA Technical Reports Server (NTRS)

    Holst, T. L.

    1979-01-01

    A fast, fully implicit approximate factorization (AF) algorithm designed to solve the conservative transonic full-potential equation in either two or three dimensions is described. The algorithm uses an upwind bias of the density coefficient for stability in supersonic regions. This provides an effective upwind difference of the streamwise terms for any orientation of the velocity vector (i.e., 'rotated differencing'), and thereby greatly enhances the reliability of the present algorithm. A numerical transformation is used to establish an arbitrary body-fitted finite-difference mesh. Computed results for both airfoils and simplified wings demonstrate substantial improvement in convergence speed for the new algorithm relative to standard successive-line overrelaxation algorithms.

  16. 2D quasiperiodic plasmonic crystals

    PubMed Central

    Bauer, Christina; Kobiela, Georg; Giessen, Harald

    2012-01-01

    Nanophotonic structures with irregular symmetry, such as quasiperiodic plasmonic crystals, have gained an increasing amount of attention, in particular as potential candidates to enhance the absorption of solar cells in an angular insensitive fashion. To examine the photonic bandstructure of such systems that determines their optical properties, it is necessary to measure and model normal and oblique light interaction with plasmonic crystals. We determine the different propagation vectors and consider the interaction of all possible waveguide modes and particle plasmons in a 2D metallic photonic quasicrystal, in conjunction with the dispersion relations of a slab waveguide. Using a Fano model, we calculate the optical properties for normal and inclined light incidence. Comparing measurements of a quasiperiodic lattice to the modelled spectra for angle of incidence variation in both azimuthal and polar direction of the sample gives excellent agreement and confirms the predictive power of our model. PMID:23209871

  17. 2D quasiperiodic plasmonic crystals.

    PubMed

    Bauer, Christina; Kobiela, Georg; Giessen, Harald

    2012-01-01

    Nanophotonic structures with irregular symmetry, such as quasiperiodic plasmonic crystals, have gained an increasing amount of attention, in particular as potential candidates to enhance the absorption of solar cells in an angular insensitive fashion. To examine the photonic bandstructure of such systems that determines their optical properties, it is necessary to measure and model normal and oblique light interaction with plasmonic crystals. We determine the different propagation vectors and consider the interaction of all possible waveguide modes and particle plasmons in a 2D metallic photonic quasicrystal, in conjunction with the dispersion relations of a slab waveguide. Using a Fano model, we calculate the optical properties for normal and inclined light incidence. Comparing measurements of a quasiperiodic lattice to the modelled spectra for angle of incidence variation in both azimuthal and polar direction of the sample gives excellent agreement and confirms the predictive power of our model.

  18. Source Parameters from Full Moment Tensor Inversions of Potentially Induced Earthquakes in Western Canada

    NASA Astrophysics Data System (ADS)

    Wang, R.; Gu, Y. J.; Schultz, R.; Kim, A.; Chen, Y.

    2015-12-01

    During the past four years, the number of earthquakes with magnitudes greater than three has substantially increased in the southern section of Western Canada Sedimentary Basin (WCSB). While some of these events are likely associated with tectonic forces, especially along the foothills of the Canadian Rockies, a significant fraction occurred in previously quiescent regions and has been linked to waste water disposal or hydraulic fracturing. A proper assessment of the origin and source properties of these 'induced earthquakes' requires careful analyses and modeling of regional broadband data, which steadily improved during the past 8 years due to recent establishments of regional broadband seismic networks such as CRANE, RAVEN and TD. Several earthquakes, especially those close to fracking activities (e.g. Fox creek town, Alberta) are analyzed. Our preliminary full moment tensor inversion results show maximum horizontal compressional orientations (P-axis) along the northeast-southwest orientation, which agree with the regional stress directions from borehole breakout data and the P-axis of historical events. The decomposition of those moment tensors shows evidence of strike-slip mechanism with near vertical fault plane solutions, which are comparable to the focal mechanisms of injection induced earthquakes in Oklahoma. Minimal isotropic components have been observed, while a modest percentage of compensated-linear-vector-dipole (CLVD) components, which have been linked to fluid migraition, may be required to match the waveforms. To further evaluate the non-double-couple components, we compare the outcomes of full, deviatoric and pure double couple (DC) inversions using multiple frequency ranges and phases. Improved location and depth information from a novel grid search greatly assists the identification and classification of earthquakes in potential connection with fluid injection or extraction. Overall, a systematic comparison of the source attributes of

  19. Melting line of the Lennard-Jones system, infinite size, and full potential.

    PubMed

    Mastny, Ethan A; de Pablo, Juan J

    2007-09-14

    Literature estimates of the melting curve of the Lennard-Jones system vary by as much as 10%. The origin of such discrepancies remains unclear. We present precise values for the Lennard-Jones melting temperature, and we examine possible sources of systematic errors in the prediction of melting points, including finite-size and interaction-cutoff effects. A hypothetical thermodynamic integration path is used to find the relative free energies of the solid and liquid phases, for various system sizes, at constant cutoff radius. The solid-liquid relative free energy and melting temperature scale linearly as the inverse of the number of particles, and it is shown that finite-size effects can account for deviations in the melting temperature (from the infinite-size limit) of up to 5%. An extended-ensemble density-of-states method is used to determine free energy changes for each phase as a continuous function of the cutoff radius. The resulting melting temperature predictions exhibit an oscillatory behavior as the cutoff radius is increased. Deviations in the melting temperature (from the full potential limit) arising from a finite cutoff radius are shown to be of comparable magnitude as those resulting from finite-size effects. This method is used to identify melting temperatures at five different pressures, for the infinite-size and full potential Lennard-Jones system. We use our simulation results as references to connect the Lennard-Jones solid equation of state of van der Hoef with the Lennard-Jones fluid equation of state of Johnson. Once the references are applied the two equations of state are used to identify a melting curve. An empirical equation that fits this melting curve is provided. We also report a reduced triple point temperature T(tr)=0.694.

  20. Study of a 2D charged particle confined by a magnetic and AB flux fields under the radial scalar power potential

    NASA Astrophysics Data System (ADS)

    Eshghi, M.; Mehraban, H.

    2017-03-01

    We present a more general form of the Schrödinger equation in curved space by introducing the magnetic fields. Further, we solve the non-relativistic wave equation with the radial scalar power potential (RSPP) under the influence of magnetic and Aharonov-Bohm (AB) flux fields by using the curvilinear coordinates system in such space. With this requirement, the energy spectrum and the corresponding wave functions have been calculated by means of the series method. Our analytical results are compared with other results and found to be in a good agreement. Furthermore, the main thermodynamic functions, such as the free energy, the mean energy, the entropy, the specific heat, the persistent currents and the magnetization, have been calculated by using the characteristic function. Some plots of the numerical results of the thermodynamic quantities are shown. Finally, we discuss our results.

  1. Monovalency unleashes the full therapeutic potential of the DN-30 anti-Met antibody.

    PubMed

    Pacchiana, Giovanni; Chiriaco, Cristina; Stella, Maria C; Petronzelli, Fiorella; De Santis, Rita; Galluzzo, Maria; Carminati, Paolo; Comoglio, Paolo M; Michieli, Paolo; Vigna, Elisa

    2010-11-12

    Met, the high affinity receptor for hepatocyte growth factor, is one of the most frequently activated tyrosine kinases in human cancer and a validated target for cancer therapy. We previously developed a mouse monoclonal antibody directed against the extracellular portion of Met (DN-30) that induces Met proteolytic cleavage (receptor "shedding") followed by proteasome-mediated receptor degradation. This translates into inhibition of hepatocyte growth factor/Met-mediated biological activities. However, DN-30 binding to Met also results in partial activation of the Met kinase due to antibody-mediated receptor homodimerization. To safely harness the therapeutic potential of DN-30, its shedding activity must be disassociated from its agonistic activity. Here we show that the DN-30 Fab fragment maintains high affinity Met binding, elicits efficient receptor shedding and down-regulation, and does not promote kinase activation. In Met-addicted tumor cell lines, DN-30 Fab displays potent cytostatic and cytotoxic activity in a dose-dependent fashion. DN-30 Fab also inhibits anchorage-independent growth of several tumor cell lines. In mouse tumorigenesis assays using Met-addicted carcinoma cells, intratumor administration of DN-30 Fab or systemic delivery of a chemically stabilized form of the same molecule results in reduction of Met phosphorylation and inhibition of tumor growth. These data provide proof of concept that monovalency unleashes the full therapeutic potential of the DN-30 antibody and point at DN-30 Fab as a promising tool for Met-targeted therapy.

  2. Monovalency Unleashes the Full Therapeutic Potential of the DN-30 Anti-Met Antibody*

    PubMed Central

    Pacchiana, Giovanni; Chiriaco, Cristina; Stella, Maria C.; Petronzelli, Fiorella; De Santis, Rita; Galluzzo, Maria; Carminati, Paolo; Comoglio, Paolo M.; Michieli, Paolo; Vigna, Elisa

    2010-01-01

    Met, the high affinity receptor for hepatocyte growth factor, is one of the most frequently activated tyrosine kinases in human cancer and a validated target for cancer therapy. We previously developed a mouse monoclonal antibody directed against the extracellular portion of Met (DN-30) that induces Met proteolytic cleavage (receptor “shedding”) followed by proteasome-mediated receptor degradation. This translates into inhibition of hepatocyte growth factor/Met-mediated biological activities. However, DN-30 binding to Met also results in partial activation of the Met kinase due to antibody-mediated receptor homodimerization. To safely harness the therapeutic potential of DN-30, its shedding activity must be disassociated from its agonistic activity. Here we show that the DN-30 Fab fragment maintains high affinity Met binding, elicits efficient receptor shedding and down-regulation, and does not promote kinase activation. In Met-addicted tumor cell lines, DN-30 Fab displays potent cytostatic and cytotoxic activity in a dose-dependent fashion. DN-30 Fab also inhibits anchorage-independent growth of several tumor cell lines. In mouse tumorigenesis assays using Met-addicted carcinoma cells, intratumor administration of DN-30 Fab or systemic delivery of a chemically stabilized form of the same molecule results in reduction of Met phosphorylation and inhibition of tumor growth. These data provide proof of concept that monovalency unleashes the full therapeutic potential of the DN-30 antibody and point at DN-30 Fab as a promising tool for Met-targeted therapy. PMID:20833723

  3. Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster

    NASA Astrophysics Data System (ADS)

    Barragán, Patricia; Prosmiti, Rita; Wang, Yimin; Bowman, Joel M.

    2012-06-01

    Full-dimensional ab initio potential energy surface is constructed for the H_7^+ cluster. The surface is a fit to roughly 160 000 interaction energies obtained with second-order MöllerPlesset perturbation theory and the cc-pVQZ basis set, using the invariant polynomial method [B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009), 10.1080/01442350903234923]. We employ permutationally invariant basis functions in Morse-type variables for all the internuclear distances to incorporate permutational symmetry with respect to interchange of H atoms into the representation of the surface. We describe how different configurations are selected in order to create the database of the interaction energies for the linear least squares fitting procedure. The root-mean-square error of the fit is 170 cm-1 for the entire data set. The surface dissociates correctly to the H_5^+ + H2 fragments. A detailed analysis of its topology, as well as comparison with additional ab initio calculations, including harmonic frequencies, verify the quality and accuracy of the parameterized potential. This is the first attempt to present an analytical representation of the 15-dimensional surface of the H_7^+ cluster for carrying out dynamics studies.

  4. Full-dimensional, permutationally invariant and size-extensive potential energy surfaces for small molecules

    NASA Astrophysics Data System (ADS)

    Braams, B. J.; Bowman, Joel M.; Park, Seung; Stanton, John F.

    2005-03-01

    We have constructed full-dimensional potential energy surfaces for a variety of molecular systems, among them CH5+, H3O2-, H4O2, H5O2+, C2H2O, C3H3O, CH2O, and HOONO/HONO2. The property of invariance under permutations of like nuclei is built into the basis for the least-squares fitting procedure, and we relied on the MAGMA computational algebra system to find the invariants and to help generate the codes. The use of a cluster expansion (many-body expansion), going up to five-body or at most six-body terms, caters for dissociation and reaction processes and also for extension to larger systems. The fitted potential and its gradient are evaluated on a millisecond timescale, making it possible to do molecular dynamics or quantum Monte Carlo calculations at ab initio accuracy without anywhere near the cost that is normally associated with ab initio MD, or even with a Car-Parrinello treatment. We also use the fitted surface for MULTIMODE calculations of vibrational spectrum. The poster will present the computational approach and results for the mentioned systems.

  5. Are phantoms useful for predicting the potential of dose reduction in full-field digital mammography?

    NASA Astrophysics Data System (ADS)

    Gennaro, Gisella; Katz, Luc; Souchay, Henri; Alberelli, Claudio; di Maggio, Cosimo

    2005-04-01

    A phantom study was performed in full-field digital mammography to investigate the opportunity and the magnitude of a possible dose reduction that would leave the image quality above the accepted thresholds associated with some classical phantoms. This preliminary work is intended to lay the groundwork for a future clinical study on the impact of dose reduction on clinical results. Three different mammography phantoms (ACR RMI 156, CIRS 11A and CDMAM 3.4) were imaged by a full-field digital mammography unit (GE Senographe 2000D) at different dose levels. Images were rated by three observers with softcopy reading and scoring methods specific to each phantom. Different types of data analysis were applied to the ACR (American College of Radiology) and the other two phantoms, respectively. With reference to the minimum acceptance score in screen/film accreditation programmes, the ACR phantom showed that about 45% dose reduction could be applied, while keeping the phantom scores above that threshold. A relative comparison was done for CIRS and CDMAM, for which no threshold is defined. CIRS scoring remained close to the reference level down to 40% dose reduction, the inter- and intra-observer variability being the main source of uncertainty. Contrast-detail curves provided by CDMAM overlapped down to 50% dose reduction, at least for object contrast values ranging between 30% and 3%. This multi-phantom study shows the potential of further reducing the dose in full-field digital mammography beyond the current values. A common dose reduction factor around 50% seems acceptable for all phantoms. However, caution is required before extrapolating the results for clinical use, given the limitations of these widely used phantoms, mainly related to their limited dynamic range and uniform background.

  6. Full-scale in-line hydrolysis and simulation for potential energy and resource savings in activated sludge--a case study.

    PubMed

    Hey, Tobias; Jönsson, Karin; Jansen, Jes la Cour

    2012-01-01

    The potential effects of altering primary settlers during biological in-line hydrolysis and converting a nitrifying activated sludge process into a partial pre-denitrification process for the purpose of resource conservation were evaluated. A full-scale primary sludge hydrolysis experiment was performed at a wastewater treatment plant and implemented in a dynamic modelling tool based on ASM2d. The full-scale hydrolysis experiment achieved a volatile fatty acid (VFA) production of 43 g COD(HAc) x m(-3) with no release of ammonium. Additional nitrogen removal of 44 t N x a(-1) was simulated, and the produced hydrolysate was able to replace 50% of the annual ethanol usage. Furthermore, 196 MWh of electricity per annum could be saved through the reduction of ethanol production and the optimization of the operation strategy of the activated sludge tank by operating a different number of anoxic zones.

  7. Identification of potential protein biomarkers for early detection of pregnancy in cow urine using 2D DIGE and label free quantitation.

    PubMed

    Rawat, Preeti; Bathla, Shveta; Baithalu, Rubina; Yadav, Munna Lal; Kumar, Sudarshan; Ali, Syed Azamal; Tiwari, Anurag; Lotfan, Masoud; Naru, Jasmine; Jena, Manoj; Behere, Pradip; Balhara, Ashok K; Vashisth, Rajesh; Singh, Inderjeet; Dang, Ajay; Kaushik, Jai K; Mohanty, Tushar K; Mohanty, Ashok K

    2016-01-01

    An early, reliable and noninvasive method of early pregnancy diagnosis is prerequisite for efficient reproductive management in dairy industry. The early detection of pregnancy also help in to reduce the calving interval and rebreeding time which is beneficial for industries as well as farmers. The aim of this work is to identify potential biomarker for pregnancy detection at earlier stages (16-25 days). To achieve this goal we performed DIGE and LFQ for identification of protein which has significant differential expression during pregnancy. DIGE experiment revealed a total of eleven differentially expressed proteins out of which nine were up regulated having fold change ≥1.5 in all time points. The LFQ data analysis revealed 195 differentially expressed proteins (DEPs) out of 28 proteins were up-regulated and 40 down regulated having significant fold change ≥1.5 and ≤0.6 respectively. Bioinformatics analysis of DEPs showed that a majority of proteins were involved in regulation of leukocyte immunity, endopeptidase inhibitor activity, regulation of peptidase activity and polysaccharide binding. This is first report on differentially expressed protein during various time points of pregnancy in cow to our best knowledge. In our work, we identified few proteins such MBP, SERPIN, IGF which were differentially expressed and actively involved in various activities related to pregnancy such as embryo implantation, establishment and maintenance of pregnancy. Due to their involvement in these events, these can be considered as biomarker for pregnancy but further validation of is required.

  8. Brain-Computer Interfaces for 1-D and 2-D Cursor Control: Designs Using Volitional Control of the EEG Spectrum or Steady-State Visual Evoked Potentials

    NASA Technical Reports Server (NTRS)

    Trejo, Leonard J.; Matthews, Bryan; Rosipal, Roman

    2005-01-01

    We have developed and tested two EEG-based brain-computer interfaces (BCI) for users to control a cursor on a computer display. Our system uses an adaptive algorithm, based on kernel partial least squares classification (KPLS), to associate patterns in multichannel EEG frequency spectra with cursor controls. Our first BCI, Target Practice, is a system for one-dimensional device control, in which participants use biofeedback to learn voluntary control of their EEG spectra. Target Practice uses a KF LS classifier to map power spectra of 30-electrode EEG signals to rightward or leftward position of a moving cursor on a computer display. Three subjects learned to control motion of a cursor on a video display in multiple blocks of 60 trials over periods of up to six weeks. The best subject s average skill in correct selection of the cursor direction grew from 58% to 88% after 13 training sessions. Target Practice also implements online control of two artifact sources: a) removal of ocular artifact by linear subtraction of wavelet-smoothed vertical and horizontal EOG signals, b) control of muscle artifact by inhibition of BCI training during periods of relatively high power in the 40-64 Hz band. The second BCI, Think Pointer, is a system for two-dimensional cursor control. Steady-state visual evoked potentials (SSVEP) are triggered by four flickering checkerboard stimuli located in narrow strips at each edge of the display. The user attends to one of the four beacons to initiate motion in the desired direction. The SSVEP signals are recorded from eight electrodes located over the occipital region. A KPLS classifier is individually calibrated to map multichannel frequency bands of the SSVEP signals to right-left or up-down motion of a cursor on a computer display. The display stops moving when the user attends to a central fixation point. As for Target Practice, Think Pointer also implements wavelet-based online removal of ocular artifact; however, in Think Pointer muscle

  9. Brain-computer interfaces for 1-D and 2-D cursor control: designs using volitional control of the EEG spectrum or steady-state visual evoked potentials.

    PubMed

    Trejo, Leonard J; Rosipal, Roman; Matthews, Bryan

    2006-06-01

    We have developed and tested two electroencephalogram (EEG)-based brain-computer interfaces (BCI) for users to control a cursor on a computer display. Our system uses an adaptive algorithm, based on kernel partial least squares classification (KPLS), to associate patterns in multichannel EEG frequency spectra with cursor controls. Our first BCI, Target Practice, is a system for one-dimensional device control, in which participants use biofeedback to learn voluntary control of their EEG spectra. Target Practice uses a KPLS classifier to map power spectra of 62-electrode EEG signals to rightward or leftward position of a moving cursor on a computer display. Three subjects learned to control motion of a cursor on a video display in multiple blocks of 60 trials over periods of up to six weeks. The best subject's average skill in correct selection of the cursor direction grew from 58% to 88% after 13 training sessions. Target Practice also implements online control of two artifact sources: 1) removal of ocular artifact by linear subtraction of wavelet-smoothed vertical and horizontal electrooculograms (EOG) signals, 2) control of muscle artifact by inhibition of BCI training during periods of relatively high power in the 40-64 Hz band. The second BCI, Think Pointer, is a system for two-dimensional cursor control. Steady-state visual evoked potentials (SSVEP) are triggered by four flickering checkerboard stimuli located in narrow strips at each edge of the display. The user attends to one of the four beacons to initiate motion in the desired direction. The SSVEP signals are recorded from 12 electrodes located over the occipital region. A KPLS classifier is individually calibrated to map multichannel frequency bands of the SSVEP signals to right-left or up-down motion of a cursor on a computer display. The display stops moving when the user attends to a central fixation point. As for Target Practice, Think Pointer also implements wavelet-based online removal of ocular

  10. 2D/3D switchable displays

    NASA Astrophysics Data System (ADS)

    Dekker, T.; de Zwart, S. T.; Willemsen, O. H.; Hiddink, M. G. H.; IJzerman, W. L.

    2006-02-01

    A prerequisite for a wide market acceptance of 3D displays is the ability to switch between 3D and full resolution 2D. In this paper we present a robust and cost effective concept for an auto-stereoscopic switchable 2D/3D display. The display is based on an LCD panel, equipped with switchable LC-filled lenticular lenses. We will discuss 3D image quality, with the focus on display uniformity. We show that slanting the lenticulars in combination with a good lens design can minimize non-uniformities in our 20" 2D/3D monitors. Furthermore, we introduce fractional viewing systems as a very robust concept to further improve uniformity in the case slanting the lenticulars and optimizing the lens design are not sufficient. We will discuss measurements and numerical simulations of the key optical characteristics of this display. Finally, we discuss 2D image quality, the switching characteristics and the residual lens effect.

  11. QSONIC- FULL POTENTIAL TRANSONIC, QUASI-THREE DIMENSIONAL FLOW THROUGH A ROTATING TURBOMACHINERY BLADE ROW

    NASA Technical Reports Server (NTRS)

    Farrell, C. A.

    1994-01-01

    A computer program, QSONIC, has been developed for calculating the full potential, transonic quasi-three-dimensional flow through a rotating turbomachinery blade row. The need for lighter, more efficient turbomachinery components has led to the consideration of machines with fewer stages, each with blades capable of higher speeds and higher loading. As speeds increase, the numerical problems inherent in the transonic regime have to be resolved. These problems include the calculation of imbedded shock discontinuities and the dual nature of the governing equations, which are elliptic in the subcritical flow regions but become hyperbolic for supersonic zones. QSONIC provides the flow analyst with a fast and reliable means of obtaining the transonic potential flow distribution on a blade-to-blade stream surface of a stationary or rotating turbomachine blade row. QSONIC combines several promising transonic analysis techniques. The full potential equation in conservative form is discretized at each point on a body-fitted period mesh. A mass balance is calculated through the finite volume surrounding each point. Each local volume is corrected in the third dimension for any change in stream-tube thickness along the stream tube. The nonlinear equations for all volumes are of mixed type (elliptic or hyperbolic) depending on the local Mach number. The final result is a block-tridiagonal matrix formulation involving potential corrections at each grid point as the unknowns. The residual of each system of equations is solved along each grid line. At points where the Mach number exceeds unity, the density at the forward (sweeping) edge of the volume is replaced by an artificial density. This method calculates the flow field about a cascade of arbitrary two-dimensional airfoils. Three-dimensional flow is approximated in a turbomachinery blade row by correcting for stream-tube convergence and radius change in the through flow direction. Several significant assumptions were made in

  12. Full potential calculation of electronics and thermoelectric properties of doped Mg{sub 2}Si

    SciTech Connect

    Poopanya, P.; Yangthaisong, A.

    2013-12-04

    We present the calculations of the electronic structure and transport properties on the anti-fluorite Mg{sub 2}Si using the full potential linearized augmented plane-wave (FP-LAPW) method and the semi-classical Boltzmann theory. The modified Becke-Johnson (mBJ) exchange potentials are used to derive energy gaps and correct band gaps according to experimental values. It is found that Mg{sub 2}Si is an indirect band gap (Γ→X) material with the gap of 0.56 eV which is in good agreement with the experimental observation. Note that the band structure of Mg{sub 2}Si is directly used in combination with the semi-classical Boltzmann theory to obtain the transport coefficients. It is found that the material is the n-type semiconductor with the lowest electron concentration of 3.03×10{sup 14} cm{sup −3} at 300 K. We have also calculated the thermoelectric properties of Mg{sub 2}Si based on the rigid band approximation by varying the p-type and n-type doping levels. At room temperature, the highest power factor for p-type and n-type dopants are obtained at the hole and electron concentration of 1.63×10{sup 20} cm{sup −3} and 1.15×1021 cm{sup −3}, respectively. From the electronic states, we also found that the n-type doping region is dominated by the Mg−2p{sup 6} 3s{sup 2} and Si−3p{sup 2} states, while the Mg−2p{sup 6} and Si−3p{sup 2} states are important in the p-type doped Mg{sub 2}Si.

  13. Unlocking the full potential of Earth observation during the 2015 Texas flood disaster

    NASA Astrophysics Data System (ADS)

    Schumann, G. J.-P.; Frye, S.; Wells, G.; Adler, R.; Brakenridge, R.; Bolten, J.; Murray, J.; Slayback, D.; Policelli, F.; Kirschbaum, D.; Wu, H.; Cappelaere, P.; Howard, T.; Flamig, Z.; Clark, R.; Stough, T.; Chini, M.; Matgen, P.; Green, D.; Jones, B.

    2016-05-01

    Intense rainfall during late April and early May 2015 in Texas and Oklahoma led to widespread and sustained flooding in several river basins. Texas state agencies relevant to emergency response were activated when severe weather then ensued for 6 weeks from 8 May until 19 June following Tropical Storm Bill. An international team of scientists and flood response experts assembled and collaborated with decision-making authorities for user-driven high-resolution satellite acquisitions over the most critical areas; while experimental automated flood mapping techniques provided daily ongoing monitoring. This allowed mapping of flood inundation from an unprecedented number of spaceborne and airborne images. In fact, a total of 27,174 images have been ingested to the USGS Hazards Data Distribution System (HDDS) Explorer, except for the SAR images used. Based on the Texas flood use case, we describe the success of this effort as well as the limitations in fulfilling the needs of the decision-makers, and reflect upon these. In order to unlock the full potential for Earth observation data in flood disaster response, we suggest in a call for action (i) stronger collaboration from the onset between agencies, product developers, and decision-makers; (ii) quantification of uncertainties when combining data from different sources in order to augment information content; (iii) include a default role for the end-user in satellite acquisition planning; and (iv) proactive assimilation of methodologies and tools into the mandated agencies.

  14. Unlocking the Full Potential of Earth Observation During the 2015 Texas Flood Disaster

    NASA Technical Reports Server (NTRS)

    Schumann, G. J-P.; Frye, S.; Wells, G.; Adler, R.; Brakenridge, R.; Bolten, J.; Murray, J.; Slayback, D.; Policelli, F.; Kirschbaum, D.; hide

    2016-01-01

    Intense rainfall during late April and early May 2015 in Texas and Oklahoma led to widespread and sustained flooding in several river basins. Texas state agencies relevant to emergency response were activated when severe weather then ensued for 6 weeks from 8 May until 19 June following Tropical Storm Bill. An international team of scientists and flood response experts assembled and collaborated with decision-making authorities for user-driven high-resolution satellite acquisitions over the most critical areas; while experimental automated flood mapping techniques provided daily ongoing monitoring. This allowed mapping of flood inundation from an unprecedented number of spaceborne and airborne images. In fact, a total of 27,174 images have been ingested to the USGS Hazards Data Distribution System (HDDS) Explorer, except for the SAR images used. Based on the Texas flood use case, we describe the success of this effort as well as the limitations in fulfilling the needs of the decision-makers, and reflect upon these. In order to unlock the full potential for Earth observation data in flood disaster response, we suggest in a call for action(i) stronger collaboration from the onset between agencies, product developers, and decision-makers;(ii) quantification of uncertainties when combining data from different sources in order to augment information content; (iii) include a default role for the end-user in satellite acquisition planning; and(iv) proactive assimilation of methodologies and tools into the mandated agencies.

  15. Time-domain modeling of global ocean tides generated by the full lunisolar potential

    NASA Astrophysics Data System (ADS)

    Einšpigel, David; Martinec, Zdeněk

    2017-02-01

    Traditionally, ocean tides have been modeled in frequency domain with a forcing from selected tidal constituents. It is a natural approach; however, it implicitly neglects non-linearities of ocean dynamics. An alternative approach is time-domain modeling with a forcing given by the full lunisolar potential, i.e., all tidal waves are a priori included. This approach has been applied in several ocean tide models; however, some challenging tasks still remain, for example, assimilation of satellite altimetry data. In this paper, we introduce the assimilative scheme applicable in a time-domain model, which is an alternative to existing techniques used in assimilative ocean tide models. We present results from DEBOT, a global barotropic ocean tide model, which has two modes: DEBOT-h, a purely hydrodynamical mode, and DEBOT-a, an assimilative mode. The accuracy of DEBOT in both modes is assessed through a series of tests against tide gauge data which demonstrate that DEBOT is comparable to state-of-the-art global ocean tide models for major tidal constituents. Furthermore, as signals of all tidal frequencies are included in DEBOT, we also discuss modeling of minor tidal constituents and non-linear compound tides. Our modeling approach can be useful for those applications where the frequency domain approach is not suitable.

  16. All-electron self-consistent GW approximation based on full-potential LMTO method

    NASA Astrophysics Data System (ADS)

    Faleev, Sergey; van Schilfgaarde, Mark; Kotani, Takao

    2003-03-01

    We present a new all-electron self-consistent implementation of the GW approximation based on full-potential LMTO method. The dynamically screened Coloumb interaction W is expended in a mixed basis which consist of two contributions, local atom-centered functions confined to muffin-tin spheres, and plane waves with the overlap to the local functions projected out. The former can include any of the core states: thus the core and valence states can be treated on an equal footing. The self-consistency is achieved by following iteration cycle: using eigenfunctions of the LDA Hamiltonian with an added self-energy term the next-iteration self-energy is calculated in GW approximation. The non-local and energy dependent self-energy term is then added to the LDA Hamiltonian and next iteration wave-functions and energies are obtained by diagonalization. The CPU time of otherwise numerically prohibited SC GW simulations has been reduced by an order of magnitude utilizing the dispersion relations for the polarization operator. The results obtained for band gaps of Si and MnO are in good agreement with the experimental values, noticeably better then results obtained in the non self-consistent GW and LDA approximations.

  17. Aerodynamic analysis of three advanced configurations using the TranAir full-potential code

    NASA Technical Reports Server (NTRS)

    Madson, M. D.; Carmichael, R. L.; Mendoza, J. P.

    1989-01-01

    Computational results are presented for three advanced configurations: the F-16A with wing tip missiles and under wing fuel tanks, the Oblique Wing Research Aircraft, and an Advanced Turboprop research model. These results were generated by the latest version of the TranAir full potential code, which solves for transonic flow over complex configurations. TranAir embeds a surface paneled geometry definition in a uniform rectangular flow field grid, thus avoiding the use of surface conforming grids, and decoupling the grid generation process from the definition of the configuration. The new version of the code locally refines the uniform grid near the surface of the geometry, based on local panel size and/or user input. This method distributes the flow field grid points much more efficiently than the previous version of the code, which solved for a grid that was uniform everywhere in the flow field. TranAir results are presented for the three configurations and are compared with wind tunnel data.

  18. Application of 2D Non-Graphene Materials and 2D Oxide Nanostructures for Biosensing Technology

    PubMed Central

    Shavanova, Kateryna; Bakakina, Yulia; Burkova, Inna; Shtepliuk, Ivan; Viter, Roman; Ubelis, Arnolds; Beni, Valerio; Starodub, Nickolaj; Yakimova, Rositsa; Khranovskyy, Volodymyr

    2016-01-01

    The discovery of graphene and its unique properties has inspired researchers to try to invent other two-dimensional (2D) materials. After considerable research effort, a distinct “beyond graphene” domain has been established, comprising the library of non-graphene 2D materials. It is significant that some 2D non-graphene materials possess solid advantages over their predecessor, such as having a direct band gap, and therefore are highly promising for a number of applications. These applications are not limited to nano- and opto-electronics, but have a strong potential in biosensing technologies, as one example. However, since most of the 2D non-graphene materials have been newly discovered, most of the research efforts are concentrated on material synthesis and the investigation of the properties of the material. Applications of 2D non-graphene materials are still at the embryonic stage, and the integration of 2D non-graphene materials into devices is scarcely reported. However, in recent years, numerous reports have blossomed about 2D material-based biosensors, evidencing the growing potential of 2D non-graphene materials for biosensing applications. This review highlights the recent progress in research on the potential of using 2D non-graphene materials and similar oxide nanostructures for different types of biosensors (optical and electrochemical). A wide range of biological targets, such as glucose, dopamine, cortisol, DNA, IgG, bisphenol, ascorbic acid, cytochrome and estradiol, has been reported to be successfully detected by biosensors with transducers made of 2D non-graphene materials. PMID:26861346

  19. Application of 2D Non-Graphene Materials and 2D Oxide Nanostructures for Biosensing Technology.

    PubMed

    Shavanova, Kateryna; Bakakina, Yulia; Burkova, Inna; Shtepliuk, Ivan; Viter, Roman; Ubelis, Arnolds; Beni, Valerio; Starodub, Nickolaj; Yakimova, Rositsa; Khranovskyy, Volodymyr

    2016-02-06

    The discovery of graphene and its unique properties has inspired researchers to try to invent other two-dimensional (2D) materials. After considerable research effort, a distinct "beyond graphene" domain has been established, comprising the library of non-graphene 2D materials. It is significant that some 2D non-graphene materials possess solid advantages over their predecessor, such as having a direct band gap, and therefore are highly promising for a number of applications. These applications are not limited to nano- and opto-electronics, but have a strong potential in biosensing technologies, as one example. However, since most of the 2D non-graphene materials have been newly discovered, most of the research efforts are concentrated on material synthesis and the investigation of the properties of the material. Applications of 2D non-graphene materials are still at the embryonic stage, and the integration of 2D non-graphene materials into devices is scarcely reported. However, in recent years, numerous reports have blossomed about 2D material-based biosensors, evidencing the growing potential of 2D non-graphene materials for biosensing applications. This review highlights the recent progress in research on the potential of using 2D non-graphene materials and similar oxide nanostructures for different types of biosensors (optical and electrochemical). A wide range of biological targets, such as glucose, dopamine, cortisol, DNA, IgG, bisphenol, ascorbic acid, cytochrome and estradiol, has been reported to be successfully detected by biosensors with transducers made of 2D non-graphene materials.

  20. Full Dimensional Vibrational Calculations for Methane Using AN Accurate New AB Initio Based Potential Energy Surface

    NASA Astrophysics Data System (ADS)

    Majumder, Moumita; Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker; Li, Jun; Guo, Hua; Manzhos, Sergei

    2014-06-01

    New potential energy surfaces for methane were constructed, represented as analytic fits to about 100,000 individual high-level ab initio data. Explicitly-correlated multireference data (MRCI-F12(AE)/CVQZ-F12) were computed using Molpro [1] and fit using multiple strategies. Fits with small to negligible errors were obtained using adaptations of the permutation-invariant-polynomials (PIP) approach [2,3] based on neural-networks (PIP-NN) [4,5] and the interpolative moving least squares (IMLS) fitting method [6] (PIP-IMLS). The PESs were used in full-dimensional vibrational calculations with an exact kinetic energy operator by representing the Hamiltonian in a basis of products of contracted bend and stretch functions and using a symmetry adapted Lanczos method to obtain eigenvalues and eigenvectors. Very close agreement with experiment was produced from the purely ab initio PESs. References 1- H.-J. Werner, P. J. Knowles, G. Knizia, 2012.1 ed. 2012, MOLPRO, a package of ab initio programs. see http://www.molpro.net. 2- Z. Xie and J. M. Bowman, J. Chem. Theory Comput 6, 26, 2010. 3- B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577, 2009. 4- J. Li, B. Jiang and Hua Guo, J. Chem. Phys. 139, 204103 (2013). 5- S Manzhos, X Wang, R Dawes and T Carrington, JPC A 110, 5295 (2006). 6- R. Dawes, X-G Wang, A.W. Jasper and T. Carrington Jr., J. Chem. Phys. 133, 134304 (2010).

  1. Hydrodynamic parameters estimation from self-potential data in a controlled full scale site

    NASA Astrophysics Data System (ADS)

    Chidichimo, Francesco; De Biase, Michele; Rizzo, Enzo; Masi, Salvatore; Straface, Salvatore

    2015-03-01

    A multi-physical approach developed for the hydrodynamic characterization of porous media using hydrogeophysical information is presented. Several pumping tests were performed in the Hydrogeosite Laboratory, a controlled full-scale site designed and constructed at the CNR-IMAA (Consiglio Nazionale delle Ricerche - Istituto di Metodologia per l'Analisi Ambientale), in Marsico Nuovo (Basilicata Region, Southern Italy), in order to obtain an intermediate stage between laboratory experiments and field survey. The facility consists of a pool, used to study water infiltration processes, to simulate the space and time dynamics of subsurface contamination phenomena, to improve and to find new relationship between geophysical and hydrogeological parameters, to test and to calibrate new geophysical techniques and instruments. Therefore, the Hydrogeosite Laboratory has the advantage of carrying out controlled experiments, like in a flow cell or sandbox, but at field comparable scale. The data collected during the experiments have been used to estimate the saturated hydraulic conductivity ks [ms-1] using a coupled inversion model working in transient conditions, made up of the modified Richards equation describing the water flow in a variably saturated porous medium and the Poisson equation providing the self-potential ϕ [V], which naturally occurs at points of the soil surface owing to the presence of an electric field produced by the motion of underground electrolytic fluids through porous systems. The result obtained by this multi-physical numerical approach, which removes all the approximations adopted in previous works, makes a useful instrument for real heterogeneous aquifer characterization and for predictive analysis of its behavior.

  2. Radiofrequency Spectroscopy and Thermodynamics of Fermi Gases in the 2D to Quasi-2D Dimensional Crossover

    NASA Astrophysics Data System (ADS)

    Cheng, Chingyun; Kangara, Jayampathi; Arakelyan, Ilya; Thomas, John

    2016-05-01

    We tune the dimensionality of a strongly interacting degenerate 6 Li Fermi gas from 2D to quasi-2D, by adjusting the radial confinement of pancake-shaped clouds to control the radial chemical potential. In the 2D regime with weak radial confinement, the measured pair binding energies are in agreement with 2D-BCS mean field theory, which predicts dimer pairing energies in the many-body regime. In the qausi-2D regime obtained with increased radial confinement, the measured pairing energy deviates significantly from 2D-BCS theory. In contrast to the pairing energy, the measured radii of the cloud profiles are not fit by 2D-BCS theory in either the 2D or quasi-2D regimes, but are fit in both regimes by a beyond mean field polaron-model of the free energy. Supported by DOE, ARO, NSF, and AFOSR.

  3. Parallel Stitching of 2D Materials.

    PubMed

    Ling, Xi; Lin, Yuxuan; Ma, Qiong; Wang, Ziqiang; Song, Yi; Yu, Lili; Huang, Shengxi; Fang, Wenjing; Zhang, Xu; Hsu, Allen L; Bie, Yaqing; Lee, Yi-Hsien; Zhu, Yimei; Wu, Lijun; Li, Ju; Jarillo-Herrero, Pablo; Dresselhaus, Mildred; Palacios, Tomás; Kong, Jing

    2016-03-23

    Diverse parallel stitched 2D heterostructures, including metal-semiconductor, semiconductor-semiconductor, and insulator-semiconductor, are synthesized directly through selective "sowing" of aromatic molecules as the seeds in the chemical vapor deposition (CVD) method. The methodology enables the large-scale fabrication of lateral heterostructures, which offers tremendous potential for its application in integrated circuits.

  4. Parallel stitching of 2D materials

    SciTech Connect

    Ling, Xi; Wu, Lijun; Lin, Yuxuan; Ma, Qiong; Wang, Ziqiang; Song, Yi; Yu, Lili; Huang, Shengxi; Fang, Wenjing; Zhang, Xu; Hsu, Allen L.; Bie, Yaqing; Lee, Yi -Hsien; Zhu, Yimei; Li, Ju; Jarillo-Herrero, Pablo; Dresselhaus, Mildred; Palacios, Tomas; Kong, Jing

    2016-01-27

    Diverse parallel stitched 2D heterostructures, including metal–semiconductor, semiconductor–semiconductor, and insulator–semiconductor, are synthesized directly through selective “sowing” of aromatic molecules as the seeds in the chemical vapor deposition (CVD) method. Lastly, the methodology enables the large-scale fabrication of lateral heterostructures, which offers tremendous potential for its application in integrated circuits.

  5. Parallel stitching of 2D materials

    DOE PAGES

    Ling, Xi; Wu, Lijun; Lin, Yuxuan; ...

    2016-01-27

    Diverse parallel stitched 2D heterostructures, including metal–semiconductor, semiconductor–semiconductor, and insulator–semiconductor, are synthesized directly through selective “sowing” of aromatic molecules as the seeds in the chemical vapor deposition (CVD) method. Lastly, the methodology enables the large-scale fabrication of lateral heterostructures, which offers tremendous potential for its application in integrated circuits.

  6. Energy of the quasi-free electron in H{sub 2}, D{sub 2}, and O{sub 2}: Probing intermolecular potentials within the local Wigner-Seitz model

    SciTech Connect

    Evans, C. M. Krynski, Kamil; Streeter, Zachary; Findley, G. L.

    2015-12-14

    We present for the first time the quasi-free electron energy V{sub 0}(ρ) for H{sub 2}, D{sub 2}, and O{sub 2} from gas to liquid densities, on noncritical isotherms and on a near critical isotherm in each fluid. These data illustrate the ability of field enhanced photoemission (FEP) to determine V{sub 0}(ρ) accurately in strongly absorbing fluids (e.g., O{sub 2}) and fluids with extremely low critical temperatures (e.g., H{sub 2} and D{sub 2}). We also show that the isotropic local Wigner-Seitz model for V{sub 0}(ρ) — when coupled with thermodynamic data for the fluid — can yield optimized parameters for intermolecular potentials, as well as zero kinetic energy electron scattering lengths.

  7. Complete active space second order perturbation theory (CASPT2) study of N(2D) + H2O reaction paths on D1 and D0 potential energy surfaces: Direct and roaming pathways

    NASA Astrophysics Data System (ADS)

    Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji

    2014-10-01

    We report reaction paths starting from N(2D) + H2O for doublet spin states, D0 and D1. The potential energy surfaces are explored in an automated fashion using the global reaction route mapping strategy. The critical points and reaction paths have been fully optimized at the complete active space second order perturbation theory level taking all valence electrons in the active space. In addition to direct dissociation pathways that would be dominant, three roaming processes, two roaming dissociation, and one roaming isomerization: (1) H2ON → H-O(H)N → H-HON → NO(2Π) + H2, (2) cis-HNOH → HNO-H → H-HNO → NO + H2, (3) H2NO → H-HNO → HNO-H → trans-HNOH, are confirmed on the D0 surface.

  8. Synthesis and Structure Activity Relationship of Tetrahydroisoquinoline-based Potentiators of GluN2C and GluN2D Containing N-Methyl-D-Aspartate Receptors

    PubMed Central

    Santangelo Freel, Rose M.; Ogden, Kevin K.; Strong, Katie L.; Khatri, Alpa; Chepiga, Kathryn M.; Jensen, Henrik S.; Traynelis, Stephen F.; Liotta, Dennis C.

    2015-01-01

    We describe here the synthesis and evaluation of a series of tetrahydroisoquinolines that show subunit-selective potentiation of NMDA receptors containing the GluN2C or GluN2D subunits. Bischler-Napieralski conditions were employed in the key step for the conversion of acyclic amides to the corresponding tetrahydroisoquinoline containing analogs. Compounds were evaluated using both two electrode voltage clamp recordings from Xenopus laevis oocytes and imaging of mammalian BHK cells loaded with Ca2+-sensitive dyes. The most potent analogues had EC50 values of 300 nM and showed over 2-fold potentiation of the response to maximally effective concentrations of glutamate and glycine, but had no effect on responses from NMDA receptors containing the GluN2A or GluN2B subunits, AMPA, kainate, GABA, or glycine receptors or a variety of other potential targets. These compounds represent a potent class of small molecule subunit-selective potentiators of NMDA receptors. PMID:23627311

  9. Orthotropic Piezoelectricity in 2D Nanocellulose

    NASA Astrophysics Data System (ADS)

    García, Y.; Ruiz-Blanco, Yasser B.; Marrero-Ponce, Yovani; Sotomayor-Torres, C. M.

    2016-10-01

    The control of electromechanical responses within bonding regions is essential to face frontier challenges in nanotechnologies, such as molecular electronics and biotechnology. Here, we present Iβ-nanocellulose as a potentially new orthotropic 2D piezoelectric crystal. The predicted in-layer piezoelectricity is originated on a sui-generis hydrogen bonds pattern. Upon this fact and by using a combination of ab-initio and ad-hoc models, we introduce a description of electrical profiles along chemical bonds. Such developments lead to obtain a rationale for modelling the extended piezoelectric effect originated within bond scales. The order of magnitude estimated for the 2D Iβ-nanocellulose piezoelectric response, ~pm V‑1, ranks this material at the level of currently used piezoelectric energy generators and new artificial 2D designs. Such finding would be crucial for developing alternative materials to drive emerging nanotechnologies.

  10. Orthotropic Piezoelectricity in 2D Nanocellulose

    PubMed Central

    García, Y.; Ruiz-Blanco, Yasser B.; Marrero-Ponce, Yovani; Sotomayor-Torres, C. M.

    2016-01-01

    The control of electromechanical responses within bonding regions is essential to face frontier challenges in nanotechnologies, such as molecular electronics and biotechnology. Here, we present Iβ-nanocellulose as a potentially new orthotropic 2D piezoelectric crystal. The predicted in-layer piezoelectricity is originated on a sui-generis hydrogen bonds pattern. Upon this fact and by using a combination of ab-initio and ad-hoc models, we introduce a description of electrical profiles along chemical bonds. Such developments lead to obtain a rationale for modelling the extended piezoelectric effect originated within bond scales. The order of magnitude estimated for the 2D Iβ-nanocellulose piezoelectric response, ~pm V−1, ranks this material at the level of currently used piezoelectric energy generators and new artificial 2D designs. Such finding would be crucial for developing alternative materials to drive emerging nanotechnologies. PMID:27708364

  11. Orthotropic Piezoelectricity in 2D Nanocellulose.

    PubMed

    García, Y; Ruiz-Blanco, Yasser B; Marrero-Ponce, Yovani; Sotomayor-Torres, C M

    2016-10-06

    The control of electromechanical responses within bonding regions is essential to face frontier challenges in nanotechnologies, such as molecular electronics and biotechnology. Here, we present Iβ-nanocellulose as a potentially new orthotropic 2D piezoelectric crystal. The predicted in-layer piezoelectricity is originated on a sui-generis hydrogen bonds pattern. Upon this fact and by using a combination of ab-initio and ad-hoc models, we introduce a description of electrical profiles along chemical bonds. Such developments lead to obtain a rationale for modelling the extended piezoelectric effect originated within bond scales. The order of magnitude estimated for the 2D Iβ-nanocellulose piezoelectric response, ~pm V(-1), ranks this material at the level of currently used piezoelectric energy generators and new artificial 2D designs. Such finding would be crucial for developing alternative materials to drive emerging nanotechnologies.

  12. Lower muscle regenerative potential in full-thickness supraspinatus tears compared to partial-thickness tears.

    PubMed

    Lundgreen, Kirsten; Lian, Oystein Bjerkestrand; Engebretsen, Lars; Scott, Alex

    2013-12-01

    Rotator cuff tears are associated with secondary rotator cuff muscle pathology, which is definitive for the prognosis of rotator cuff repair. There is little information regarding the early histological and immunohistochemical nature of these muscle changes in humans. We analyzed muscle biopsies from patients with supraspinatus tendon tears. Supraspinatus muscle biopsies were obtained from 24 patients undergoing arthroscopic repair of partial- or full-thickness supraspinatus tendon tears. Tissue was formalin-fixed and processed for histology (for assessment of fatty infiltration and other degenerative changes) or immunohistochemistry (to identify satellite cells (CD56+), proliferating cells (Ki67+), and myofibers containing predominantly type 1 or 2 myosin heavy chain (MHC)). Myofiber diameters and the relative content of MHC1 and MHC2 were determined morphometrically. Degenerative changes were present in both patient groups (partial and full-thickness tears). Patients with full-thickness tears had a reduced density of satellite cells, fewer proliferating cells, atrophy of MHC1+ and MHC2+ myofibers, and reduced MHC1 content. Full-thickness tears show significantly reduced muscle proliferative capacity, myofiber atrophy, and loss of MHC1 content compared to partial-thickness supraspinatus tendon tears.

  13. Green s functions in full-potential multiple-scattering theory

    SciTech Connect

    Rusanu, Aurelian; Stocks, George Malcolm; Wang, Yang; Faulkner, John Sam

    2011-01-01

    One-electron Green s functions play a central role in multiple-scattering theory (MST) based electronic- structure methods. Robust methods exist for calculating the Green s function for crystal potentials that are spherically symmetric about atomic centers. When applied to potentials of general shape, these same techniques result in pathologies in the small-r behavior of the electronic charge density because a portion of the Green s function can become singular at the origin for that case. We propose an algebraic method that eliminates the singular behavior by making use of the equivalence of two terms that involve poles in the inverse of the sine matrix. Our accurate calculations illustrate the limitations of previous methods for treating this problem that rely on extrapolating the solutions near the origin.

  14. Equation of state for hot quark-gluon plasma transitions to hadrons with full QCD potential

    NASA Astrophysics Data System (ADS)

    Sheikholeslami-Sabzevari, Bijan

    2002-05-01

    A practical method based on Mayer's cluster expansion to calculate critical values for a quark-gluon plasma (QGP) phase transition to hadrons is represented. It can be applied to a high-temperature QGP for clustering of quarks to mesons and baryons. The potential used is the Cornell potential, i.e., a potential containing both confining and gluon exchange terms. Debye screening effects are included. An equation of state (EOS) for hadron production is found by analytical methods, which is valid near the critical point. The example of the formation of J/ψ and Υ is recalculated. It is shown that in the range of temperatures available by today's accelerators, the latter particles are suppressed. This is further confirmation for heavy quarkonia suppression and, hence, for a signature of a QGP. The EOS presented here also shows that in future colliders there will be no heavy quarkonia production by the mechanism of phase transition. Hence, if there will be heavy quarkonia production, it must be based on some other mechanisms, perhaps on the basis of some recently suggested possibilities.

  15. FPCAS2D user's guide, version 1.0

    NASA Technical Reports Server (NTRS)

    Bakhle, Milind A.

    1994-01-01

    The FPCAS2D computer code has been developed for aeroelastic stability analysis of bladed disks such as those in fans, compressors, turbines, propellers, or propfans. The aerodynamic analysis used in this code is based on the unsteady two-dimensional full potential equation which is solved for a cascade of blades. The structural analysis is based on a two degree-of-freedom rigid typical section model for each blade. Detailed explanations of the aerodynamic analysis, the numerical algorithms, and the aeroelastic analysis are not given in this report. This guide can be used to assist in the preparation of the input data required by the FPCAS2D code. A complete description of the input data is provided in this report. In addition, four test cases, including inputs and outputs, are provided.

  16. Optoelectronics with 2D semiconductors

    NASA Astrophysics Data System (ADS)

    Mueller, Thomas

    2015-03-01

    Two-dimensional (2D) atomic crystals, such as graphene and layered transition-metal dichalcogenides, are currently receiving a lot of attention for applications in electronics and optoelectronics. In this talk, I will review our research activities on electrically driven light emission, photovoltaic energy conversion and photodetection in 2D semiconductors. In particular, WSe2 monolayer p-n junctions formed by electrostatic doping using a pair of split gate electrodes, type-II heterojunctions based on MoS2/WSe2 and MoS2/phosphorene van der Waals stacks, 2D multi-junction solar cells, and 3D/2D semiconductor interfaces will be presented. Upon optical illumination, conversion of light into electrical energy occurs in these devices. If an electrical current is driven, efficient electroluminescence is obtained. I will present measurements of the electrical characteristics, the optical properties, and the gate voltage dependence of the device response. In the second part of my talk, I will discuss photoconductivity studies of MoS2 field-effect transistors. We identify photovoltaic and photoconductive effects, which both show strong photoconductive gain. A model will be presented that reproduces our experimental findings, such as the dependence on optical power and gate voltage. We envision that the efficient photon conversion and light emission, combined with the advantages of 2D semiconductors, such as flexibility, high mechanical stability and low costs of production, could lead to new optoelectronic technologies.

  17. Full canonical information from grand-potential density-functional theory.

    PubMed

    de Las Heras, Daniel; Schmidt, Matthias

    2014-12-05

    We present a general and formally exact method to obtain the canonical one-body density distribution and the canonical free energy from direct decomposition of classical density functional results in the grand ensemble. We test the method for confined one-dimensional hard-core particles for which the exact grand potential density functional is explicitly known. The results agree to within high accuracy with those from exact methods and our Monte Carlo many-body simulations. The method is relevant for treating finite systems and for dynamical density functional theory.

  18. Full simulation of chiral random matrix theory at nonzero chemical potential by complex Langevin

    NASA Astrophysics Data System (ADS)

    Mollgaard, A.; Splittorff, K.

    2015-02-01

    It is demonstrated that the complex Langevin method can simulate chiral random matrix theory at nonzero chemical potential. The successful match with the analytic prediction for the chiral condensate is established through a shift of matrix integration variables and choosing a polar representation for the new matrix elements before complexification. Furthermore, we test the proposal to work with a Langevin-time-dependent quark mass and find that it allows us to control the fluctuations of the phase of the fermion determinant throughout the Langevin trajectory.

  19. Potential of alternative sorbents for desulphurization: from laboratory tests to the full-scale combustion unit

    SciTech Connect

    Zbyszek Szeliga; Dagmar Juchelkova; Bohumir Cech; Pavel Kolat; Franz Winter; Adam J. Campen; Tomasz S. Wiltowski

    2008-09-15

    At present, natural limestone is used for the desulphurization of waste gases from the combustion of fossil fuels. However, it is important to save all primary resources, such as limestone, for the future. The researchers focused on finding alternative sorbents for the purpose of desulphurization in a dry additive method, which would become the alternative for natural limestone. This paper is primarily focused on desulphurization tests of selected substances. Tests were initially conducted on the laboratory scale, followed by pilot and full-scale combustion units. 15 refs., 9 figs., 5 tabs.

  20. Full potential of radial junction Si thin film solar cells with advanced junction materials and design

    NASA Astrophysics Data System (ADS)

    Qian, Shengyi; Misra, Soumyadeep; Lu, Jiawen; Yu, Zhongwei; Yu, Linwei; Xu, Jun; Wang, Junzhuan; Xu, Ling; Shi, Yi; Chen, Kunji; Roca i Cabarrocas, Pere

    2015-07-01

    Combining advanced materials and junction design in nanowire-based thin film solar cells requires a different thinking of the optimization strategy, which is critical to fulfill the potential of nano-structured photovoltaics. Based on a comprehensive knowledge of the junction materials involved in the multilayer stack, we demonstrate here, in both experimental and theoretical manners, the potential of hydrogenated amorphous Si (a-Si:H) thin film solar cells in a radial junction (RJ) configuration. Resting upon a solid experimental basis, we also assess a more advanced tandem RJ structure with radially stacking a-Si:H/nanocrystalline Si (nc-Si:H) PIN junctions, and show that a balanced photo-current generation with a short circuit current density of Jsc = 14.2 mA/cm2 can be achieved in a tandem RJ cell, while reducing the expensive nc-Si:H absorber thickness from 1-3 μ m (in planar tandem cells) to only 120 nm. These results provide a clearly charted route towards a high performance Si thin film photovoltaics.

  1. Multiscale Simulations of Protein Landscapes: Using Coarse Grained Models as Reference Potentials to Full Explicit Models

    PubMed Central

    Messer, Benjamin M.; Roca, Maite; Chu, Zhen T.; Vicatos, Spyridon; Kilshtain, Alexandra Vardi; Warshel, Arieh

    2009-01-01

    Evaluating the free energy landscape of proteins and the corresponding functional aspects presents a major challenge for computer simulation approaches. This challenge is due to the complexity of the landscape and the enormous computer time needed for converging simulations. The use of simplified coarse grained (CG) folding models offers an effective way of sampling the landscape but such a treatment, however, may not give the correct description of the effect of the actual protein residues. A general way around this problem that has been put forward in our early work (Fan et al, Theor Chem Acc (1999) 103:77-80) uses the CG model as a reference potential for free energy calculations of different properties of the explicit model. This method is refined and extended here, focusing on improving the electrostatic treatment and on demonstrating key applications. This application includes: evaluation of changes of folding energy upon mutations, calculations of transition states binding free energies (which are crucial for rational enzyme design), evaluation of catalytic landscape and simulation of the time dependent responses to pH changes. Furthermore, the general potential of our approach in overcoming major challenges in studies of structure function correlation in proteins is discussed. PMID:20052756

  2. 7-Substituted-pyrrolo[3,2-d]pyrimidine-2,4-dione derivatives as antagonists of the transient receptor potential ankyrin 1 (TRPA1) channel: a promising approach for treating pain and inflammation.

    PubMed

    Baraldi, Pier Giovanni; Romagnoli, Romeo; Saponaro, Giulia; Aghazadeh Tabrizi, Mojgan; Baraldi, Stefania; Pedretti, Pamela; Fusi, Camilla; Nassini, Romina; Materazzi, Serena; Geppetti, Pierangelo; Preti, Delia

    2012-03-01

    The transient receptor potential ankyrin 1 (TRPA1) channel is activated by a series of by-products of oxidative/nitrative stress, produced under inflammatory conditions or in the case of tissue damage, thus generating inflammatory and neuropathic pain and neurogenic inflammatory responses. These findings have identified TRPA1 as an emerging opportunity for the design and synthesis of selective inhibitors as potential analgesic and antiinflammatory agents. Herein we present the synthesis and functional evaluation of a new series of 7-substituted-1,3-dimethyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione derivatives designed as TRPA1 antagonists. A small library of compounds has been built by the introduction of differently substituted N(7)-phenylacetamide or N(7)-[4-(substituted-phenyl)-thiazol-2-yl]-acetamide chains. All the synthesized compounds were assayed to evaluate their ability to block acrolein-mediated activation of native human and rat TRPA1 channels employing a fluorometric calcium imaging assay. Our study led us to the identification of compound 3h which showed considerably improved potency (IC(50)=400nM) against human TRPA1 with regard to some of the most representative antagonists previously reported and integrated in our screening program as reference compounds. In addition, 3h proved to maintain its efficacy toward rTRPA1, which designates it as a possible candidate for future evaluation of in vivo efficacy in rodent animal model of inflammatory and neuropathic pain.

  3. Computational Screening of 2D Materials for Photocatalysis.

    PubMed

    Singh, Arunima K; Mathew, Kiran; Zhuang, Houlong L; Hennig, Richard G

    2015-03-19

    Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and mechanical properties different from their bulk counterparts with potential applications for 2D materials emerging in energy storage and conversion technologies. In this Perspective, we summarize the recent developments in the field of solar water splitting using 2D materials and review a computational screening approach to rapidly and efficiently discover more 2D materials that possess properties suitable for solar water splitting. Computational tools based on density-functional theory can predict the intrinsic properties of potential photocatalyst such as their electronic properties, optical absorbance, and solubility in aqueous solutions. Computational tools enable the exploration of possible routes to enhance the photocatalytic activity of 2D materials by use of mechanical strain, bias potential, doping, and pH. We discuss future research directions and needed method developments for the computational design and optimization of 2D materials for photocatalysis.

  4. New Strategies in Radiation Therapy: Exploiting the Full Potential of Protons

    PubMed Central

    Mohan, Radhe; Mahajan, Anita; Minsky, Bruce D.

    2013-01-01

    Protons provide significant dosimetric advantages compared with photons due to their unique depth-dose distribution characteristics. However, they are more sensitive to the effects of intra- and inter-treatment fraction anatomic variations and uncertainties in treatment setup. Furthermore, in the current practice of proton therapy, the biological effectiveness of protons relative to photons is assumed to have a generic fixed value of 1.1. However, this is a simplification, and it is likely higher in different portions of the proton beam. Current clinical practice and trials have not fully exploited the unique physical and biological properties of protons. Intensity-modulated proton therapy, with its ability to manipulate energies (in addition to intensities), provides an entirely new dimension, which, with ongoing research, has considerable potential to increase the therapeutic ratio. PMID:24077353

  5. New strategies in radiation therapy: exploiting the full potential of protons.

    PubMed

    Mohan, Radhe; Mahajan, Anita; Minsky, Bruce D

    2013-12-01

    Protons provide significant dosimetric advantages compared with photons because of their unique depth-dose distribution characteristics. However, they are more sensitive to the effects of intra- and intertreatment fraction anatomic variations and uncertainties in treatment setup. Furthermore, in the current practice of proton therapy, the biologic effectiveness of protons relative to photons is assumed to have a generic fixed value of 1.1. However, this is a simplification, and it is likely higher in different portions of the proton beam. Current clinical practice and trials have not fully exploited the unique physical and biologic properties of protons. Intensity-modulated proton therapy, with its ability to manipulate energies (in addition to intensities), provides an entirely new dimension, which, with ongoing research, has considerable potential to increase the therapeutic ratio. ©2013 AACR.

  6. Delivery methods for site-specific nucleases: Achieving the full potential of therapeutic gene editing.

    PubMed

    Liu, Jia; Shui, Sai-Lan

    2016-12-28

    The advent of site-specific nucleases, particularly CRISPR/Cas9, provides researchers with the unprecedented ability to manipulate genomic sequences. These nucleases are used to create model cell lines, engineer metabolic pathways, produce transgenic animals and plants, perform genome-wide functional screen and, most importantly, treat human diseases that are difficult to tackle by traditional medications. Considerable efforts have been devoted to improving the efficiency and specificity of nucleases for clinical applications. However, safe and efficient delivery methods remain the major obstacle for therapeutic gene editing. In this review, we summarize the recent progress on nuclease delivery methods, highlight their impact on the outcomes of gene editing and discuss the potential of different delivery approaches for therapeutic gene editing.

  7. Full-dimensional analytical ab initio potential energy surface of the ground state of HOI.

    PubMed

    de Oliveira-Filho, Antonio G S; Aoto, Yuri A; Ornellas, Fernando R

    2011-07-28

    Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct an analytical potential energy surface (PES) of the ground state of the [H, O, I] system. A total of 5344 points were fit to a three-dimensional function of the internuclear distances, with a global root-mean-square error of 1.26 kcal mol(-1). The resulting PES describes accurately the main features of this system: the HOI and HIO isomers, the transition state between them, and all dissociation asymptotes. After a small adjustment, using a scaling factor on the internal coordinates of HOI, the frequencies calculated in this work agree with the experimental data available within 10 cm(-1).

  8. Full-dimensional analytical ab initio potential energy surface of the ground state of HOI

    NASA Astrophysics Data System (ADS)

    de Oliveira-Filho, Antonio G. S.; Aoto, Yuri A.; Ornellas, Fernando R.

    2011-07-01

    Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct an analytical potential energy surface (PES) of the ground state of the [H, O, I] system. A total of 5344 points were fit to a three-dimensional function of the internuclear distances, with a global root-mean-square error of 1.26 kcal mol-1. The resulting PES describes accurately the main features of this system: the HOI and HIO isomers, the transition state between them, and all dissociation asymptotes. After a small adjustment, using a scaling factor on the internal coordinates of HOI, the frequencies calculated in this work agree with the experimental data available within 10 cm-1.

  9. Realizing the full potential of Remotely Sensed Active Layer Thickness (ReSALT) Products

    NASA Astrophysics Data System (ADS)

    Schaefer, K. M.; Chen, A.; Liu, L.; Parsekian, A.; Jafarov, E. E.; Panda, S. K.; Zebker, H. A.

    2015-12-01

    The Remotely Sensed Active Layer Thickness (ReSALT) product uses the Interferometric Synthetic Aperture Radar (InSAR) technique to measure ground subsidence, active layer thickness (ALT), and thermokarst activity in permafrost regions. ReSALT supports research for the Arctic-Boreal Vulnerability Experiment (ABoVE) field campaign in Alaska and northwest Canada and is a precursor for a potential Nasa-Isro Synthetic Aperture Radar (NISAR) product. ALT is a critical parameter for monitoring the status of permafrost and thermokarst activity is one of the key drivers of change in permafrost regions. The ReSALT product currently includes 1) long-term subsidence trends resulting from the melting and subsequent drainage of excess ground ice in permafrost-affected soils, 2) seasonal subsidence resulting from the expansion of soil water into ice as the active layer freezes and thaws, and 3) ALT estimated from the seasonal subsidence assuming a vertical profile of water within the soil column. ReSALT includes uncertainties for all parameters and is validated against in situ measurements from the Circumpolar Active Layer Monitoring (CALM) network, Ground Penetrating Radar and mechanical probe measurements. We present high resolution ReSALT products on the North Slope of Alaska: Prudhoe Bay, Barrow, Toolik Lake, Happy Valley, and the Anaktuvuk fire zone. We believe that the ReSALT product could be expanded to include maps of individual thermokarst features identified as spatial anomalies in the subsidence trends, with quantified expansion rates. We illustrate the technique with multiple examples of thermokarst features on the North Slope of Alaska. Knowing the locations and expansion rates for individual features allows us to evaluate risks to human infrastructure. Our results highlight the untapped potential of the InSAR technique to remotely sense ALT and thermokarst dynamics over large areas of the Arctic.

  10. The Cape Town Declaration on Vaccines 2012: Unlocking the full potential of vaccines in Africa.

    PubMed

    Wiysonge, Charles S; Waggie, Zainab; Hawkridge, Anthony; Schoub, Barry D; Madhi, Shabir A; Rees, Helen; Hussey, Gregory D

    2016-07-19

    Delegates at the first International African Vaccinology Conference noted, with dismay, that many African children have limited access to existing and new vaccines as a consequence of weak immunisation programmes, lack of political will, and high vaccine prices. This inequality is a denial of the African child her basic right to a healthy life, and jeopardises long term economic growth on the continent. In addition, there is insufficient emphasis in Africa on adolescent and adult immunisation. The delegates documented various concerns and made various commitments; contained in this Cape Town Declaration on Vaccines, adopted on 11 November 2012. Finally, delegates confirmed their agreement with the goals and strategic objectives of the Global Vaccine Action Plan, and committed to hold African leaders accountable for its implementation during the Decade of Vaccines. The full list of registered conference delegates is provided as supplementary data to this manuscript. Copyright © 2016.

  11. Tapping the full potential of geodetic glacier change assessment with air and space borne sensors

    NASA Astrophysics Data System (ADS)

    Zemp, M.; Paul, F.; Machguth, H.; Fischer, M.

    2016-12-01

    Glacier changes are recognized as independent and high-confidence natural indicators of climate change. Past, current, and future glacier changes impact on global sea level, the regional water cycle, and local hazard situations. In the 5th Assessment Report of the IPCC, glacier mass budgets were reconciled by combining traditional observations (i.e. results from glaciological and geodetic measurements) with satellite altimetry and gravimetry to fill regional gaps and obtain global coverage. However, this approach is challenged by the relatively small number and inhomogeneous distribution of in-situ measurement series and their often unknown representativeness for the respective mountain range as well as by scale issues of current satellite altimetry (only point data) and gravimetry (coarse resolution) missions. In this presentation, we highlight the potential of air and space borne sensors for (i) validation and calibration of direct measurements using the glaciological method, (ii) assessing glacier volume changes over entire mountain ranges, and for (iii) determination of the representativeness of the field measurements for respective mountain ranges. Whereas long-term in-situ measurements provide the temporal variability of glacier mass changes with annual or seasonal resolution, differencing of high-resolution digital elevation models, such as from airborne (national) surveys or TanDEM-X, bear the potential to assess thickness and volume changes for thousands of individual glaciers over entire mountain ranges on a decadal time scale. In combination, the calibrated field measurements can be used to determine volume and mass changes over entire mountain ranges at high confidence. The spatial-temporal extrapolation can be supported using dense temporal series of snow cover evolution derived from optical satellite data such as Sentinel 2. Finally, these results can be used to reconcile satellite altimetry and gravimetry products. Provided that resources for

  12. Treatment of conical and nonconical supersonic flows by an implicit marching scheme applied to the full potential equation

    NASA Technical Reports Server (NTRS)

    Shankar, V.

    1981-01-01

    An aerodynamic prediction technique based on the full potential equation in conservation form is developed for the treatment of supersonic flows. This technique bridges the gap between simplistic linear theory methods and complex Euler solvers. A novel local density linearization concept and a second order accurate retarded density scheme, both producing the correct artificial viscosity, are introduced in developing an implicit marching scheme for solving the scalar potential. Results for conical flows over delta wings and a wing-body combination and for non-conical flows over bodies of revolution at angles of attack are compared with Euler and nonconservative full potential calculations and experimental data. The present formulation requires an order of magnitude less computer time and significantly less computer memory over Euler codes and exhibits a considerable improvement in computational efficiency and generality over an existing nonconservative full potential code.

  13. Liquid chloroform structure from computer simulation with a full ab initio intermolecular interaction potential

    NASA Astrophysics Data System (ADS)

    Yin, Chih-Chien; Li, Arvin Huang-Te; Chao, Sheng D.

    2013-11-01

    We have calculated the intermolecular interaction energies of the chloroform dimer in 12 orientations using the second-order Møller-Plesset perturbation theory. Single point energies of important geometries were calibrated by the coupled cluster with single and double and perturbative triple excitation method. Dunning's correlation consistent basis sets up to aug-cc-pVQZ have been employed in extrapolating the interaction energies to the complete basis set limit values. With the ab initio potential data we constructed a 5-site force field model for molecular dynamics simulations. We compared the simulation results with recent experiments and obtained quantitative agreements for the detailed atomwise radial distribution functions. Our results were also consistent with previous results using empirical force fields with polarization effects. Moreover, the calculated diffusion coefficients reproduced the experimental data over a wide range of thermodynamic conditions. To the best of our knowledge, this is the first ab initio force field which is capable of competing with existing empirical force fields for liquid chloroform.

  14. Piezoelectricity of 2D nanomaterials: characterization, properties, and applications

    NASA Astrophysics Data System (ADS)

    Zhang, Jin; Meguid, S. A.

    2017-04-01

    The discovery of piezoelectricity in 2D nanomaterials represents a milestone towards embedding low-dimensional materials into future technologies. This article reviews recent progress in the characterization, properties evaluation, and applications of piezoelectricity of 2D piezoelectric nanomaterials (PNs). To begin, an introduction to the existing 2D PNs, which exhibit a wide range of atomic structures and configurations, is presented. The nanoscale measurements and associated experimental techniques as well as the atomic simulations of the piezoelectric properties of 2D PNs are then summarized. Some of the pertinent parameters, which govern the piezoelectric properties of 2D PNs, are discussed. Furthermore, our article concludes with some potential applications including piezotronics, piezophototronics, and energy harvesting of 2D PNs, which can open the doors to the innovative design of next-generation nanoelectronics and nanodevices. Finally, we highlight perspectives and challenges for the future development of 2D PNs.

  15. Repeat Ground Track Lunar Orbits in the Full-Potential Plus Third-Body Problem

    NASA Technical Reports Server (NTRS)

    Russell, Ryan P.; Lara, Martin

    2006-01-01

    A high degree and order Lunar gravitational field is superimposed on the Earth-Moon Restricted Three Body model to capture the dominating forces on a spacecraft in the vicinity of the Moon. For the synchronously rotating Moon, periodic orbits in this model map repeat ground tracks and represent higher order solutions to the frozen orbit problem. The near-circular, stable or near-stable solutions are found over a wide range of defining characteristics making them suitable for long-lifetime parking applications such as science orbits, crew exploration vehicle parking orbits, and global coverage constellation orbits. A full ephemeris is considered for selected orbits to evaluate the validity of the time-invariant, simplified model. Of the most promising results are the low-altitude families of near-circular, inclined orbits that maintain long-term stability despite the highly non-spherical Lunar gravity. The method is systematic and enables rapid design and analysis of long-life orbits around any tidally-locked celestial body with an arbitrarily high degree and order spherical harmonic gravity field. .

  16. Cell therapy for full-thickness wounds: are fetal dermal cells a potential source?

    PubMed

    Akershoek, J J; Vlig, M; Talhout, W; Boekema, B K H L; Richters, C D; Beelen, R H J; Brouwer, K M; Middelkoop, E; Ulrich, M M W

    2016-04-01

    The application of autologous dermal fibroblasts has been shown to improve burn wound healing. However, a major hurdle is the availability of sufficient healthy skin as a cell source. We investigated fetal dermal cells as an alternative source for cell-based therapy for skin regeneration. Human (hFF), porcine fetal (pFF) or autologous dermal fibroblasts (AF) were seeded in a collagen-elastin substitute (Novomaix, NVM), which was applied in combination with an autologous split thickness skin graft (STSG) to evaluate the effects of these cells on wound healing in a porcine excisional wound model. Transplantation of wounds with NVM+hFF showed an increased influx of inflammatory cells (e.g., neutrophils, macrophages, CD4(+) and CD8(+) lymphocytes) compared to STSG, acellular NVM (Acell-NVM) and NVM+AF at post-surgery days 7 and/or 14. Wounds treated with NVM+pFF presented only an increase in CD8(+) lymphocyte influx. Furthermore, reduced alpha-smooth muscle actin (αSMA) expression in wound areas and reduced contraction of the wounds was observed with NVM+AF compared to Acell-NVM. Xenogeneic transplantation of NVM+hFF increased αSMA expression in wounds compared to NVM+AF. An improved scar quality was observed for wounds treated with NVM+AF compared to Acell-NVM, NVM+hFF and NVM+pFF at day 56. In conclusion, application of autologous fibroblasts improved the overall outcome of wound healing in comparison to fetal dermal cells and Acell-NVM, whereas application of fetal dermal fibroblasts in NVM did not improve wound healing of full-thickness wounds in a porcine model. Although human fetal dermal cells demonstrated an increased immune response, this did not seem to affect scar quality.

  17. Extensions of 2D gravity

    SciTech Connect

    Sevrin, A.

    1993-06-01

    After reviewing some aspects of gravity in two dimensions, I show that non-trivial embeddings of sl(2) in a semi-simple (super) Lie algebra give rise to a very large class of extensions of 2D gravity. The induced action is constructed as a gauged WZW model and an exact expression for the effective action is given.

  18. Highly crystalline 2D superconductors

    NASA Astrophysics Data System (ADS)

    Saito, Yu; Nojima, Tsutomu; Iwasa, Yoshihiro

    2017-02-01

    Recent advances in materials fabrication have enabled the manufacturing of ordered 2D electron systems, such as heterogeneous interfaces, atomic layers grown by molecular beam epitaxy, exfoliated thin flakes and field-effect devices. These 2D electron systems are highly crystalline, and some of them, despite their single-layer thickness, exhibit a sheet resistance more than an order of magnitude lower than that of conventional amorphous or granular thin films. In this Review, we explore recent developments in the field of highly crystalline 2D superconductors and highlight the unprecedented physical properties of these systems. In particular, we explore the quantum metallic state (or possible metallic ground state), the quantum Griffiths phase observed in out-of-plane magnetic fields and the superconducting state maintained in anomalously large in-plane magnetic fields. These phenomena are examined in the context of weakened disorder and/or broken spatial inversion symmetry. We conclude with a discussion of how these unconventional properties make highly crystalline 2D systems promising platforms for the exploration of new quantum physics and high-temperature superconductors.

  19. Highly crystalline 2D superconductors

    NASA Astrophysics Data System (ADS)

    Saito, Yu; Nojima, Tsutomu; Iwasa, Yoshihiro

    2016-12-01

    Recent advances in materials fabrication have enabled the manufacturing of ordered 2D electron systems, such as heterogeneous interfaces, atomic layers grown by molecular beam epitaxy, exfoliated thin flakes and field-effect devices. These 2D electron systems are highly crystalline, and some of them, despite their single-layer thickness, exhibit a sheet resistance more than an order of magnitude lower than that of conventional amorphous or granular thin films. In this Review, we explore recent developments in the field of highly crystalline 2D superconductors and highlight the unprecedented physical properties of these systems. In particular, we explore the quantum metallic state (or possible metallic ground state), the quantum Griffiths phase observed in out-of-plane magnetic fields and the superconducting state maintained in anomalously large in-plane magnetic fields. These phenomena are examined in the context of weakened disorder and/or broken spatial inversion symmetry. We conclude with a discussion of how these unconventional properties make highly crystalline 2D systems promising platforms for the exploration of new quantum physics and high-temperature superconductors.

  20. Complete active space second order perturbation theory (CASPT2) study of N({sup 2}D) + H{sub 2}O reaction paths on D{sub 1} and D{sub 0} potential energy surfaces: Direct and roaming pathways

    SciTech Connect

    Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji

    2014-10-21

    We report reaction paths starting from N({sup 2}D) + H{sub 2}O for doublet spin states, D{sub 0} and D{sub 1}. The potential energy surfaces are explored in an automated fashion using the global reaction route mapping strategy. The critical points and reaction paths have been fully optimized at the complete active space second order perturbation theory level taking all valence electrons in the active space. In addition to direct dissociation pathways that would be dominant, three roaming processes, two roaming dissociation, and one roaming isomerization: (1) H{sub 2}ON → H–O(H)N → H–HON → NO({sup 2}Π) + H{sub 2}, (2) cis-HNOH → HNO–H → H–HNO → NO + H{sub 2}, (3) H{sub 2}NO → H–HNO → HNO–H → trans-HNOH, are confirmed on the D{sub 0} surface.

  1. Examining the Potential Impact of Full Tuition Fees on Mature Part-Time Students in English Higher Education

    ERIC Educational Resources Information Center

    Shaw, Angela

    2014-01-01

    This paper examines current part-time mature learners' views on the potential impact upon future students as full fees are introduced from 2012. It investigates the problems which part-time mature learners may face with the advent of student loans and subsequent debt, given that they are usually combining complex lives with their studies, with…

  2. Examining the Potential Impact of Full Tuition Fees on Mature Part-Time Students in English Higher Education

    ERIC Educational Resources Information Center

    Shaw, Angela

    2014-01-01

    This paper examines current part-time mature learners' views on the potential impact upon future students as full fees are introduced from 2012. It investigates the problems which part-time mature learners may face with the advent of student loans and subsequent debt, given that they are usually combining complex lives with their studies, with…

  3. Extrinsic Cation Selectivity of 2D Membranes

    PubMed Central

    2017-01-01

    From a systematic study of the concentration driven diffusion of positive and negative ions across porous 2D membranes of graphene and hexagonal boron nitride (h-BN), we prove their cation selectivity. Using the current–voltage characteristics of graphene and h-BN monolayers separating reservoirs of different salt concentrations, we calculate the reversal potential as a measure of selectivity. We tune the Debye screening length by exchanging the salt concentrations and demonstrate that negative surface charge gives rise to cation selectivity. Surprisingly, h-BN and graphene membranes show similar characteristics, strongly suggesting a common origin of selectivity in aqueous solvents. For the first time, we demonstrate that the cation flux can be increased by using ozone to create additional pores in graphene while maintaining excellent selectivity. We discuss opportunities to exploit our scalable method to use 2D membranes for applications including osmotic power conversion. PMID:28157333

  4. Schottky diodes from 2D germanane

    NASA Astrophysics Data System (ADS)

    Sahoo, Nanda Gopal; Esteves, Richard J.; Punetha, Vinay Deep; Pestov, Dmitry; Arachchige, Indika U.; McLeskey, James T.

    2016-07-01

    We report on the fabrication and characterization of a Schottky diode made using 2D germanane (hydrogenated germanene). When compared to germanium, the 2D structure has higher electron mobility, an optimal band-gap, and exceptional stability making germanane an outstanding candidate for a variety of opto-electronic devices. One-atom-thick sheets of hydrogenated puckered germanium atoms have been synthesized from a CaGe2 framework via intercalation and characterized by XRD, Raman, and FTIR techniques. The material was then used to fabricate Schottky diodes by suspending the germanane in benzonitrile and drop-casting it onto interdigitated metal electrodes. The devices demonstrate significant rectifying behavior and the outstanding potential of this material.

  5. Schottky diodes from 2D germanane

    SciTech Connect

    Sahoo, Nanda Gopal; Punetha, Vinay Deep; Esteves, Richard J; Arachchige, Indika U.; Pestov, Dmitry; McLeskey, James T.

    2016-07-11

    We report on the fabrication and characterization of a Schottky diode made using 2D germanane (hydrogenated germanene). When compared to germanium, the 2D structure has higher electron mobility, an optimal band-gap, and exceptional stability making germanane an outstanding candidate for a variety of opto-electronic devices. One-atom-thick sheets of hydrogenated puckered germanium atoms have been synthesized from a CaGe{sub 2} framework via intercalation and characterized by XRD, Raman, and FTIR techniques. The material was then used to fabricate Schottky diodes by suspending the germanane in benzonitrile and drop-casting it onto interdigitated metal electrodes. The devices demonstrate significant rectifying behavior and the outstanding potential of this material.

  6. Thermophilic sludge digestion improves energy balance and nutrient recovery potential in full-scale municipal wastewater treatment plants.

    PubMed

    De Vrieze, Jo; Smet, Davey; Klok, Jacob; Colsen, Joop; Angenent, Largus T; Vlaeminck, Siegfried E

    2016-10-01

    The conventional treatment of municipal wastewater by means of activated sludge is typically energy demanding. Here, the potential benefits of: (1) the optimization of mesophilic digestion; and (2) transitioning to thermophilic sludge digestion in three wastewater treatment plants (Tilburg-Noord, Land van Cuijk and Bath) in the Netherlands is evaluated, including a full-scale trial validation in Bath. In Tilburg-Noord, thermophilic sludge digestion covered the energy requirements of the plant (102%), whereas 111% of sludge operational treatment costs could be covered in Bath. Thermophilic sludge digestion also resulted in a strong increase in nutrient release. The potential for nutrient recovery was evaluated via: (1) stripping/absorption of ammonium; (2) autotrophic removal of ammonium via partial nitritation/anammox; and (3) struvite precipitation. This research shows that optimization of sludge digestion may lead to a strong increase in energy recovery, sludge treatment costs reduction, and the potential for advanced nutrient management in full-scale sewage treatment plants.

  7. Naphtho[1,2-d]thiazol-2-ylamine (SKA-31), a New Activator of KCa2 and KCa3.1 Potassium Channels, Potentiates the Endothelium-Derived Hyperpolarizing Factor Response and Lowers Blood PressureS⃞

    PubMed Central

    Sankaranarayanan, Ananthakrishnan; Raman, Girija; Busch, Christoph; Schultz, Tim; Zimin, Pavel I.; Hoyer, Joachim; Köhler, Ralf; Wulff, Heike

    2009-01-01

    Small-conductance (KCa2.1-2.3) and intermediate-conductance (KCa3.1) calcium-activated K+ channels are critically involved in modulating calcium-signaling cascades and membrane potential in both excitable and nonexcitable cells. Activators of these channels constitute useful pharmacological tools and potential new drugs for the treatment of ataxia, epilepsy, and hypertension. Here, we used the neuroprotectant riluzole as a template for the design of KCa2/3 channel activators that are potent enough for in vivo studies. Of a library of 41 benzothiazoles, we identified 2 compounds, anthra[2,1-d]thiazol-2-ylamine (SKA-20) and naphtho[1,2-d]thiazol-2-ylamine (SKA-31), which are 10 to 20 times more potent than riluzole and activate KCa2.1 with EC50 values of 430 nM and 2.9 μM, KCa2.2 with an EC50 value of 1.9 μM, KCa2.3 with EC50 values of 1.2 and 2.9 μM, and KCa3.1 with EC50 values of 115 and 260 nM. Likewise, SKA-20 and SKA-31 activated native KCa2.3 and KCa3.1 channels in murine endothelial cells, and the more “drug-like” SKA-31 (half-life of 12 h) potentiated endothelium-derived hyperpolarizing factor-mediated dilations of carotid arteries from KCa3.1(+/+) mice but not from KCa3.1(-/-) mice. Administration of 10 and 30 mg/kg SKA-31 lowered mean arterial blood pressure by 4 and 6 mm Hg in normotensive mice and by 12 mm Hg in angiotensin-II-induced hypertension. These effects were absent in KCa3.1-deficient mice. In conclusion, with SKA-31, we have designed a new pharmacological tool to define the functional role of the KCa2/3 channel activation in vivo. The blood pressure-lowering effect of SKA-31 suggests KCa3.1 channel activation as a new therapeutic principle for the treatment of hypertension. PMID:18955585

  8. WFR-2D: an analytical model for PWAS-generated 2D ultrasonic guided wave propagation

    NASA Astrophysics Data System (ADS)

    Shen, Yanfeng; Giurgiutiu, Victor

    2014-03-01

    This paper presents WaveFormRevealer 2-D (WFR-2D), an analytical predictive tool for the simulation of 2-D ultrasonic guided wave propagation and interaction with damage. The design of structural health monitoring (SHM) systems and self-aware smart structures requires the exploration of a wide range of parameters to achieve best detection and quantification of certain types of damage. Such need for parameter exploration on sensor dimension, location, guided wave characteristics (mode type, frequency, wavelength, etc.) can be best satisfied with analytical models which are fast and efficient. The analytical model was constructed based on the exact 2-D Lamb wave solution using Bessel and Hankel functions. Damage effects were inserted in the model by considering the damage as a secondary wave source with complex-valued directivity scattering coefficients containing both amplitude and phase information from wave-damage interaction. The analytical procedure was coded with MATLAB, and a predictive simulation tool called WaveFormRevealer 2-D was developed. The wave-damage interaction coefficients (WDICs) were extracted from harmonic analysis of local finite element model (FEM) with artificial non-reflective boundaries (NRB). The WFR-2D analytical simulation results were compared and verified with full scale multiphysics finite element models and experiments with scanning laser vibrometer. First, Lamb wave propagation in a pristine aluminum plate was simulated with WFR-2D, compared with finite element results, and verified by experiments. Then, an inhomogeneity was machined into the plate to represent damage. Analytical modeling was carried out, and verified by finite element simulation and experiments. This paper finishes with conclusions and suggestions for future work.

  9. Effect of organic chain length on structure, electronic composition, lattice potential energy, and optical properties of 2D hybrid perovskites [(NH3)(CH2) n (NH3)]CuCl4, n = 2-9

    NASA Astrophysics Data System (ADS)

    Abdel-Aal, Seham K.; Kocher-Oberlehner, Gudrun; Ionov, Andrei; Mozhchil, R. N.

    2017-08-01

    Diammonium series of Cu hybrid perovskites of the formula [(NH3)(CH2) n (NH3)]CuCl4, n = 6-9 are prepared from an ethanolic solution in stoichiometric ratio 1:1 (organic/inorganic). Formation of the desired material was confirmed and characterizes by microchemical analysis, FTIR, XRD and XPS spectra. The structure consists of corner-shared octahedron [CuCl4]2- anion alternative by organic [(NH3)(CH2) n (NH3)]2+ cations. The organic and inorganic layers form infinite 2D sheet that are connected via NH···Cl hydrogen bond. The calculated lattice potential energy U pot (kJ/mol) and lattice enthalpy Δ H L (kJ/mol) are inversely proportional to the molecular volume V m (nm3) and organic chain length. Optical properties show strong absorption peak at UV-visible range. The band gap energy calculated using Kubelka-Munk equation shows the decrease of the energy gap as organic chain length increases. The introduction of bromide ion to [(NH3)(CH2) n (NH3)]CuCl2Br2 denoted 2C7CuCB hybrid has shifted the energy gap to lower values from 2.6 to 2.18 eV for 2C7CuCl (yellow) and 2C7CuCB (brown), respectively, at the same organic chain length. All elements of [(NH3)(CH2)9(NH3)]CuCl4 and [(NH3)(CH2)7(NH3)]CuCl2Br2 were found in XPS spectra, as well as valence band spectra.

  10. Full-Potential Modeling of Blade-Vortex Interactions. Degree awarded by George Washington Univ., Feb. 1987

    NASA Technical Reports Server (NTRS)

    Jones, Henry E.

    1997-01-01

    A study of the full-potential modeling of a blade-vortex interaction was made. A primary goal of this study was to investigate the effectiveness of the various methods of modeling the vortex. The model problem restricts the interaction to that of an infinite wing with an infinite line vortex moving parallel to its leading edge. This problem provides a convenient testing ground for the various methods of modeling the vortex while retaining the essential physics of the full three-dimensional interaction. A full-potential algorithm specifically tailored to solve the blade-vortex interaction (BVI) was developed to solve this problem. The basic algorithm was modified to include the effect of a vortex passing near the airfoil. Four different methods of modeling the vortex were used: (1) the angle-of-attack method, (2) the lifting-surface method, (3) the branch-cut method, and (4) the split-potential method. A side-by-side comparison of the four models was conducted. These comparisons included comparing generated velocity fields, a subcritical interaction, and a critical interaction. The subcritical and critical interactions are compared with experimentally generated results. The split-potential model was used to make a survey of some of the more critical parameters which affect the BVI.

  11. Realistic and efficient 2D crack simulation

    NASA Astrophysics Data System (ADS)

    Yadegar, Jacob; Liu, Xiaoqing; Singh, Abhishek

    2010-04-01

    Although numerical algorithms for 2D crack simulation have been studied in Modeling and Simulation (M&S) and computer graphics for decades, realism and computational efficiency are still major challenges. In this paper, we introduce a high-fidelity, scalable, adaptive and efficient/runtime 2D crack/fracture simulation system by applying the mathematically elegant Peano-Cesaro triangular meshing/remeshing technique to model the generation of shards/fragments. The recursive fractal sweep associated with the Peano-Cesaro triangulation provides efficient local multi-resolution refinement to any level-of-detail. The generated binary decomposition tree also provides efficient neighbor retrieval mechanism used for mesh element splitting and merging with minimal memory requirements essential for realistic 2D fragment formation. Upon load impact/contact/penetration, a number of factors including impact angle, impact energy, and material properties are all taken into account to produce the criteria of crack initialization, propagation, and termination leading to realistic fractal-like rubble/fragments formation. The aforementioned parameters are used as variables of probabilistic models of cracks/shards formation, making the proposed solution highly adaptive by allowing machine learning mechanisms learn the optimal values for the variables/parameters based on prior benchmark data generated by off-line physics based simulation solutions that produce accurate fractures/shards though at highly non-real time paste. Crack/fracture simulation has been conducted on various load impacts with different initial locations at various impulse scales. The simulation results demonstrate that the proposed system has the capability to realistically and efficiently simulate 2D crack phenomena (such as window shattering and shards generation) with diverse potentials in military and civil M&S applications such as training and mission planning.

  12. Transonic flow analysis for rotors. Part 1: Three-dimensional quasi-steady, full-potential calculation

    NASA Technical Reports Server (NTRS)

    Chang, I. C.

    1984-01-01

    A new computer program is presented for calculating the quasi-steady transonic flow past a helicopter rotor blade in hover as well as in forward flight. The program is based on the full potential equations in a blade attached frame of reference and is capable of treating a very general class of rotor blade geometries. Computed results show good agreement with available experimental data for both straight and swept tip blade geometries.

  13. Vibrational energies and full analytic potential energy functions of PbI and InI from pure microwave data

    NASA Astrophysics Data System (ADS)

    Yoo, Ji Ho; Köckert, Hansjochen; Mullaney, John C.; Stephens, Susanna L.; Evans, Corey J.; Walker, Nicholas R.; Le Roy, Robert. J.

    2016-12-01

    Pure rotational spectra of PbI and InI are interpreted to yield a full analytic potential energy function for each molecule. Rotational spectra for PbI have been retrieved from literature sources to perform the analysis. Rotational transition frequencies for excited vibrational states of InI (0 < v < 11) are measured during this work. Ignoring hyperfine splittings, Bv and Dv values are used to generate a set of ;synthetic; pure R (0) transitions for each vibrational level. These are then fitted to an ;Expanded Morse Oscillator; (EMO) potential using the direct-potential-fit program, dPOTFIT. The well-depth parameter, De , is fixed at a literature value, while values of the equilibrium distance re and EMO exponent-coefficient expansion (potential-shape) parameters are determined from the fits. Comparison with potential functions determined after including older mid-IR and visible electronic transition data shows that our analysis of the pure microwave data alone yields potential energy functions that accurately predict (to better than 1%) the overtone vibrational energies far beyond the range spanned by the levels for which the microwave data is available.

  14. Unparticle example in 2D.

    PubMed

    Georgi, Howard; Kats, Yevgeny

    2008-09-26

    We discuss what can be learned about unparticle physics by studying simple quantum field theories in one space and one time dimension. We argue that the exactly soluble 2D theory of a massless fermion coupled to a massive vector boson, the Sommerfield model, is an interesting analog of a Banks-Zaks model, approaching a free theory at high energies and a scale-invariant theory with nontrivial anomalous dimensions at low energies. We construct a toy standard model coupling to the fermions in the Sommerfield model and study how the transition from unparticle behavior at low energies to free particle behavior at high energies manifests itself in interactions with the toy standard model particles.

  15. Quantum coherence selective 2D Raman-2D electronic spectroscopy

    NASA Astrophysics Data System (ADS)

    Spencer, Austin P.; Hutson, William O.; Harel, Elad

    2017-03-01

    Electronic and vibrational correlations report on the dynamics and structure of molecular species, yet revealing these correlations experimentally has proved extremely challenging. Here, we demonstrate a method that probes correlations between states within the vibrational and electronic manifold with quantum coherence selectivity. Specifically, we measure a fully coherent four-dimensional spectrum which simultaneously encodes vibrational-vibrational, electronic-vibrational and electronic-electronic interactions. By combining near-impulsive resonant and non-resonant excitation, the desired fifth-order signal of a complex organic molecule in solution is measured free of unwanted lower-order contamination. A critical feature of this method is electronic and vibrational frequency resolution, enabling isolation and assignment of individual quantum coherence pathways. The vibronic structure of the system is then revealed within an otherwise broad and featureless 2D electronic spectrum. This method is suited for studying elusive quantum effects in which electronic transitions strongly couple to phonons and vibrations, such as energy transfer in photosynthetic pigment-protein complexes.

  16. Quantum coherence selective 2D Raman–2D electronic spectroscopy

    PubMed Central

    Spencer, Austin P.; Hutson, William O.; Harel, Elad

    2017-01-01

    Electronic and vibrational correlations report on the dynamics and structure of molecular species, yet revealing these correlations experimentally has proved extremely challenging. Here, we demonstrate a method that probes correlations between states within the vibrational and electronic manifold with quantum coherence selectivity. Specifically, we measure a fully coherent four-dimensional spectrum which simultaneously encodes vibrational–vibrational, electronic–vibrational and electronic–electronic interactions. By combining near-impulsive resonant and non-resonant excitation, the desired fifth-order signal of a complex organic molecule in solution is measured free of unwanted lower-order contamination. A critical feature of this method is electronic and vibrational frequency resolution, enabling isolation and assignment of individual quantum coherence pathways. The vibronic structure of the system is then revealed within an otherwise broad and featureless 2D electronic spectrum. This method is suited for studying elusive quantum effects in which electronic transitions strongly couple to phonons and vibrations, such as energy transfer in photosynthetic pigment–protein complexes. PMID:28281541

  17. Quantum coherence selective 2D Raman-2D electronic spectroscopy.

    PubMed

    Spencer, Austin P; Hutson, William O; Harel, Elad

    2017-03-10

    Electronic and vibrational correlations report on the dynamics and structure of molecular species, yet revealing these correlations experimentally has proved extremely challenging. Here, we demonstrate a method that probes correlations between states within the vibrational and electronic manifold with quantum coherence selectivity. Specifically, we measure a fully coherent four-dimensional spectrum which simultaneously encodes vibrational-vibrational, electronic-vibrational and electronic-electronic interactions. By combining near-impulsive resonant and non-resonant excitation, the desired fifth-order signal of a complex organic molecule in solution is measured free of unwanted lower-order contamination. A critical feature of this method is electronic and vibrational frequency resolution, enabling isolation and assignment of individual quantum coherence pathways. The vibronic structure of the system is then revealed within an otherwise broad and featureless 2D electronic spectrum. This method is suited for studying elusive quantum effects in which electronic transitions strongly couple to phonons and vibrations, such as energy transfer in photosynthetic pigment-protein complexes.

  18. Net mitigation potential of straw return to Chinese cropland: estimation with a full greenhouse gas budget model.

    PubMed

    Lu, Fei; Wang, Xiaoke; Han, Bing; Ouyang, Zhiyun; Duan, Xiaonan; Zheng, Hua

    2010-04-01

    Based on the carbon-nitrogen cycles and greenhouse gas (GHG) mitigation and emission processes related to straw return and burning, a compound greenhouse gas budget model, the "Straw Return and Burning Model" (SRBM), was constructed to estimate the net mitigation potential of straw return to the soil in China. As a full GHG budget model, the SRBM addressed the following five processes: (1) soil carbon sequestration, (2) mitigation of synthetic N fertilizer substitution, (3) methane emission from rice paddies, (4) additional fossil fuel use for straw return, and (5) CH4 and N2O emissions from straw burning in the fields. Two comparable scenarios were created to reflect different degrees of implementation for straw return and straw burning. With GHG emissions and mitigation effects of the five processes converted into global warming potential (GWP), the net GHG mitigation was estimated. We concluded that (1) when the full greenhouse gas budget is considered, the net mitigation potential of straw return differs from that when soil carbon sequestration is considered alone; (2) implementation of straw return across a larger area of cropland in 10 provinces (i.e., Shanghai, Jiangsu, Zhejiang, Fujian, Jiangxi, Hubei, Hunan, Guangdong, Guangxi, and Hainan) will increase net GHG emission; (3) if straw return is promoted as a feasible mitigation measure in the remaining provinces, the total net mitigation potential before soil organic carbon (SOC) saturation will be 71.89 Tg CO2 equivalent (eqv)/yr, which is equivalent to 1.733% of the annual carbon emission from fossil fuel use in China in 2003; (4) after SOC saturation, only 13 of 21 provinces retain a relatively small but permanent net mitigation potential, while in the others the net GHG mitigation potential will gradually diminish; and (5) the major obstacle to the feasibility or permanence of straw return as a mitigation measure is the increased CH4 emission from rice paddies. The paper also suggests that comparable

  19. Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO

    SciTech Connect

    Conte, Riccardo E-mail: jmbowma@emory.edu; Bowman, Joel M. E-mail: jmbowma@emory.edu; Houston, Paul L.

    2014-04-21

    A full-dimensional, global ab initio potential energy surface (PES) for the Ar-HOCO system is presented. The PES consists of a previous intramolecular ab initio PES for HOCO [J. Li, C. Xie, J. Ma, Y. Wang, R. Dawes, D. Xie, J. M. Bowman, and H. Guo, J. Phys. Chem. A 116, 5057 (2012)], plus a new permutationally invariant interaction potential based on fitting 12 432 UCCSD(T)-F12a/aVDZ counterpoise-corrected energies. The latter has a total rms fitting error of about 25 cm{sup −1} for fitted interaction energies up to roughly 12 000 cm{sup −1}. Two additional fits are presented. One is a novel very compact permutational invariant representation, which contains terms only involving the Ar-atom distances. The rms fitting error for this fit is 193 cm{sup −1}. The other fit is the widely used pairwise one. The pairwise fit to the entire data set has an rms fitting error of 427 cm{sup −1}. All of these potentials are used in preliminary classical trajectory calculations of energy transfer with a focus on comparisons with the results using the benchmark potential.

  20. Evidence for polymorphism in the cytochrome P450 2D50 gene in horses.

    PubMed

    Corado, C R; McKemie, D S; Young, A; Knych, H K

    2016-06-01

    Metabolism is an essential factor in the clearance of many drugs and as such plays a major role in the establishment of dosage regimens and withdrawal times. CYP2D6, the human orthologue to equine CYP2D50, is a drug-metabolizing enzyme that is highly polymorphic in humans leading to widely differing levels of metabolic activity. As CYP2D6 is highly polymorphic, in this study it was hypothesized that the gene coding for the equine orthologue, CYP2D50, may also be prone to polymorphism. Blood samples were collected from 150 horses, the CYP2D50 gene was cloned and sequenced; and full-length sequences were analyzed for single nucleotide polymorphisms (SNPs), deletions, or insertions. Pharmacokinetic data were collected from a subset of horses following the administration of a single oral dose of tramadol and probit analysis used to calculate metabolic ratios. Prior to drug administration, the ability of recombinant CYP2D50 to metabolize tramadol to O-desmethyltramadol was confirmed. Sequencing of CYP2D50 identified 126 exonic SNPs, with 31 of those appearing in multiple horses. Oral administration of tramadol to a subset of these horses revealed variable metabolic ratios (tramadol: O-desmethyltramadol) in individual horses and separation into three metabolic groups. While a limited number of horses of primarily a single breed were studied, the variability in tramadol metabolism to O-desmethyltramadol between horses and preliminary evidence of what appears to be poor, extensive, and ultra-rapid metabolizers supports further study of the potential for genetic polymorphisms in the CYP2D50 gene in horses. © 2015 John Wiley & Sons Ltd.

  1. Use of marginal distributions constrained optimization (MADCO) for accelerated 2D MRI relaxometry and diffusometry

    NASA Astrophysics Data System (ADS)

    Benjamini, Dan; Basser, Peter J.

    2016-10-01

    Measuring multidimensional (e.g., 2D) relaxation spectra in NMR and MRI clinical applications is a holy grail of the porous media and biomedical MR communities. The main bottleneck is the inversion of Fredholm integrals of the first kind, an ill-conditioned problem requiring large amounts of data to stabilize a solution. We suggest a novel experimental design and processing framework to accelerate and improve the reconstruction of such 2D spectra that uses a priori information from the 1D projections of spectra, or marginal distributions. These 1D marginal distributions provide powerful constraints when 2D spectra are reconstructed, and their estimation requires an order of magnitude less data than a conventional 2D approach. This marginal distributions constrained optimization (MADCO) methodology is demonstrated here with a polyvinylpyrrolidone-water phantom that has 3 distinct peaks in the 2D D-T1 space. The stability, sensitivity to experimental parameters, and accuracy of this new approach are compared with conventional methods by serially subsampling the full data set. While the conventional, unconstrained approach performed poorly, the new method had proven to be highly accurate and robust, only requiring a fraction of the data. Additionally, synthetic T1 -T2 data are presented to explore the effects of noise on the estimations, and the performance of the proposed method with a smooth and realistic 2D spectrum. The proposed framework is quite general and can also be used with a variety of 2D MRI experiments (D-T2,T1 -T2, D -D, etc.), making these potentially feasible for preclinical and even clinical applications for the first time.

  2. Plasmonics of 2D Nanomaterials: Properties and Applications

    PubMed Central

    Li, Yu; Li, Ziwei; Chi, Cheng; Shan, Hangyong; Zheng, Liheng

    2017-01-01

    Plasmonics has developed for decades in the field of condensed matter physics and optics. Based on the classical Maxwell theory, collective excitations exhibit profound light‐matter interaction properties beyond classical physics in lots of material systems. With the development of nanofabrication and characterization technology, ultra‐thin two‐dimensional (2D) nanomaterials attract tremendous interest and show exceptional plasmonic properties. Here, we elaborate the advanced optical properties of 2D materials especially graphene and monolayer molybdenum disulfide (MoS2), review the plasmonic properties of graphene, and discuss the coupling effect in hybrid 2D nanomaterials. Then, the plasmonic tuning methods of 2D nanomaterials are presented from theoretical models to experimental investigations. Furthermore, we reveal the potential applications in photocatalysis, photovoltaics and photodetections, based on the development of 2D nanomaterials, we make a prospect for the future theoretical physics and practical applications. PMID:28852608

  3. Plasmonics of 2D Nanomaterials: Properties and Applications.

    PubMed

    Li, Yu; Li, Ziwei; Chi, Cheng; Shan, Hangyong; Zheng, Liheng; Fang, Zheyu

    2017-08-01

    Plasmonics has developed for decades in the field of condensed matter physics and optics. Based on the classical Maxwell theory, collective excitations exhibit profound light-matter interaction properties beyond classical physics in lots of material systems. With the development of nanofabrication and characterization technology, ultra-thin two-dimensional (2D) nanomaterials attract tremendous interest and show exceptional plasmonic properties. Here, we elaborate the advanced optical properties of 2D materials especially graphene and monolayer molybdenum disulfide (MoS2), review the plasmonic properties of graphene, and discuss the coupling effect in hybrid 2D nanomaterials. Then, the plasmonic tuning methods of 2D nanomaterials are presented from theoretical models to experimental investigations. Furthermore, we reveal the potential applications in photocatalysis, photovoltaics and photodetections, based on the development of 2D nanomaterials, we make a prospect for the future theoretical physics and practical applications.

  4. 2D transition metal dichalcogenides

    NASA Astrophysics Data System (ADS)

    Manzeli, Sajedeh; Ovchinnikov, Dmitry; Pasquier, Diego; Yazyev, Oleg V.; Kis, Andras

    2017-08-01

    Graphene is very popular because of its many fascinating properties, but its lack of an electronic bandgap has stimulated the search for 2D materials with semiconducting character. Transition metal dichalcogenides (TMDCs), which are semiconductors of the type MX2, where M is a transition metal atom (such as Mo or W) and X is a chalcogen atom (such as S, Se or Te), provide a promising alternative. Because of its robustness, MoS2 is the most studied material in this family. TMDCs exhibit a unique combination of atomic-scale thickness, direct bandgap, strong spin-orbit coupling and favourable electronic and mechanical properties, which make them interesting for fundamental studies and for applications in high-end electronics, spintronics, optoelectronics, energy harvesting, flexible electronics, DNA sequencing and personalized medicine. In this Review, the methods used to synthesize TMDCs are examined and their properties are discussed, with particular attention to their charge density wave, superconductive and topological phases. The use of TMCDs in nanoelectronic devices is also explored, along with strategies to improve charge carrier mobility, high frequency operation and the use of strain engineering to tailor their properties.

  5. Energy Efficiency of D2D Multi-User Cooperation.

    PubMed

    Zhang, Zufan; Wang, Lu; Zhang, Jie

    2017-03-28

    The Device-to-Device (D2D) communication system is an important part of heterogeneous networks. It has great potential to improve spectrum efficiency, throughput and energy efficiency cooperation of multiple D2D users with the advantage of direct communication. When cooperating, D2D users expend extraordinary energy to relay data to other D2D users. Hence, the remaining energy of D2D users determines the life of the system. This paper proposes a cooperation scheme for multiple D2D users who reuse the orthogonal spectrum and are interested in the same data by aiming to solve the energy problem of D2D users. Considering both energy availability and the Signal to Noise Ratio (SNR) of each D2D user, the Kuhn-Munkres algorithm is introduced in the cooperation scheme to solve relay selection problems. Thus, the cooperation issue is transformed into a maximum weighted matching (MWM) problem. In order to enhance energy efficiency without the deterioration of Quality of Service (QoS), the link outage probability is derived according to the Shannon Equation by considering the data rate and delay. The simulation studies the relationships among the number of cooperative users, the length of shared data, the number of data packets and energy efficiency.

  6. Energy Efficiency of D2D Multi-User Cooperation

    PubMed Central

    Zhang, Zufan; Wang, Lu; Zhang, Jie

    2017-01-01

    The Device-to-Device (D2D) communication system is an important part of heterogeneous networks. It has great potential to improve spectrum efficiency, throughput and energy efficiency cooperation of multiple D2D users with the advantage of direct communication. When cooperating, D2D users expend extraordinary energy to relay data to other D2D users. Hence, the remaining energy of D2D users determines the life of the system. This paper proposes a cooperation scheme for multiple D2D users who reuse the orthogonal spectrum and are interested in the same data by aiming to solve the energy problem of D2D users. Considering both energy availability and the Signal to Noise Ratio (SNR) of each D2D user, the Kuhn-Munkres algorithm is introduced in the cooperation scheme to solve relay selection problems. Thus, the cooperation issue is transformed into a maximum weighted matching (MWM) problem. In order to enhance energy efficiency without the deterioration of Quality of Service (QoS), the link outage probability is derived according to the Shannon Equation by considering the data rate and delay. The simulation studies the relationships among the number of cooperative users, the length of shared data, the number of data packets and energy efficiency. PMID:28350374

  7. Assessment of image quality in real time three-dimensional dobutamine stress echocardiography: an integrated 2D/3D approach.

    PubMed

    Johri, Amer M; Chitty, David W; Hua, Lanqi; Marincheva, Gergana; Picard, Michael H

    2015-03-01

    Three-dimensional (3D) stress echocardiography is a relatively new technique offering the potential to acquire images of the entire left ventricle from 1 or 2 transducer positions in a time-efficient manner. Relative to two-dimensional (2D) imaging, the ability to quickly acquire full volume images during peak stress with 3D echocardiography can eliminate left ventricular (LV) foreshortening while reducing inter-operator variability. Our objectives were to (1) determine the practicality of a novel integrated 2D/3D stress protocol in incorporating 3D imaging into a standard 2D stress echocardiogram and (2) to determine whether the quality of imaging using the novel 2D/3D protocol was sufficient for interpretation. Twenty-five patients referred for stress echocardiography underwent an integrated 2D/3D image acquisition protocol. LV segments were scored from 0 (absent or no clear endocardial visualization) to 3 (excellent/full visualization of endocardial border) with each modality. 2D segment quality scoring was compared with 3D. An integrated score was compared with either 2D or 3D imaging alone. Two-dimensional and 3D imaging were optimal for differing segments and the integrated protocol was superior to either modality alone. 3D imaging was superior in visualizing the anterior and anterolateral region of the base segments, compared to 2D imaging. 3D imaging was less useful for the base, the mid-inferior, and the inferoseptal segments, thus emphasizing the need to retain 2D imaging in stress echocardiography at this time. The integrated 2D/3D protocol approach to stress echocardiography is technically feasible and maximizes image quality of dobutamine stress echocardiography, improving patient assessment. © 2014, Wiley Periodicals, Inc.

  8. Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole

    NASA Astrophysics Data System (ADS)

    Li, Shaohong L.; Truhlar, Donald G.

    2017-02-01

    Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in a diabatic representation based on electronic structure calculations including dynamic correlation. They cover all 42 internal degrees of freedom and a wide range of geometries including the Franck-Condon region and the reaction valley along the breaking S-CH3 bond with the full ranges of the torsion angles. The parameters in the PESs and couplings are fitted to the results of smooth diabatic electronic structure calculations including dynamic electron correlation by the extended multi-configurational quasi-degenerate perturbation theory method for the adiabatic state energies followed by diabatization by the fourfold way. The fit is accomplished by the anchor points reactive potential method with two reactive coordinates and 40 nonreactive degrees of freedom, where the anchor-point force fields are obtained with a locally modified version of the QuickFF package. The PESs and couplings are suitable for study of the topography of the trilayer potential energy landscape and for electronically nonadiabatic molecular dynamics simulations of the photodissociation of the S-CH3 bond.

  9. Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole.

    PubMed

    Li, Shaohong L; Truhlar, Donald G

    2017-02-14

    Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in a diabatic representation based on electronic structure calculations including dynamic correlation. They cover all 42 internal degrees of freedom and a wide range of geometries including the Franck-Condon region and the reaction valley along the breaking S-CH3 bond with the full ranges of the torsion angles. The parameters in the PESs and couplings are fitted to the results of smooth diabatic electronic structure calculations including dynamic electron correlation by the extended multi-configurational quasi-degenerate perturbation theory method for the adiabatic state energies followed by diabatization by the fourfold way. The fit is accomplished by the anchor points reactive potential method with two reactive coordinates and 40 nonreactive degrees of freedom, where the anchor-point force fields are obtained with a locally modified version of the QuickFF package. The PESs and couplings are suitable for study of the topography of the trilayer potential energy landscape and for electronically nonadiabatic molecular dynamics simulations of the photodissociation of the S-CH3 bond.

  10. Gas sensing in 2D materials

    NASA Astrophysics Data System (ADS)

    Yang, Shengxue; Jiang, Chengbao; Wei, Su-huai

    2017-06-01

    Two-dimensional (2D) layered inorganic nanomaterials have attracted huge attention due to their unique electronic structures, as well as extraordinary physical and chemical properties for use in electronics, optoelectronics, spintronics, catalysts, energy generation and storage, and chemical sensors. Graphene and related layered inorganic analogues have shown great potential for gas-sensing applications because of their large specific surface areas and strong surface activities. This review aims to discuss the latest advancements in the 2D layered inorganic materials for gas sensors. We first elaborate the gas-sensing mechanisms and introduce various types of gas-sensing devices. Then, we describe the basic parameters and influence factors of the gas sensors to further enhance their performance. Moreover, we systematically present the current gas-sensing applications based on graphene, graphene oxide (GO), reduced graphene oxide (rGO), functionalized GO or rGO, transition metal dichalcogenides, layered III-VI semiconductors, layered metal oxides, phosphorene, hexagonal boron nitride, etc. Finally, we conclude the future prospects of these layered inorganic materials in gas-sensing applications.

  11. GluN2C/GluN2D subunit-selective NMDA receptor potentiator CIQ reverses MK-801-induced impairment in prepulse inhibition and working memory in Y-maze test in mice

    PubMed Central

    Suryavanshi, P S; Ugale, R R; Yilmazer-Hanke, D; Stairs, D J; Dravid, S M

    2014-01-01

    Background and Purpose Despite ample evidence supporting the N-methyl-d-aspartate receptor (NMDAR) hypofunction hypothesis of schizophrenia, progress in the development of effective therapeutics based on this hypothesis has been limited. Facilitation of NMDA receptor function by co-agonists (d-serine or glycine) only partially alleviates the symptoms in schizophrenia; other means to facilitate NMDA receptors are required. NMDA receptor sub-types differ in their subunit composition, with varied GluN2 subunits (GluN2A-GluN2D) imparting different physiological, biochemical and pharmacological properties. CIQ is a positive allosteric modulator that is selective for GluN2C/GluN2D-containing NMDA receptors (Mullasseril et al.). Experimental Approach The effect of systemic administration of CIQ was tested on impairment in prepulse inhibition (PPI), hyperlocomotion and stereotypy induced by i.p. administration of MK-801 and methamphetamine. The effect of CIQ was also tested on MK-801-induced impairment in working memory in Y-maze spontaneous alternation test. Key Results We found that systemic administration of CIQ (20 mg·kg−1, i.p.) in mice reversed MK-801 (0.15 mg·kg−1, i.p.)-induced, but not methamphetamine (3 mg·kg−1, i.p.)-induced, deficit in PPI. MK-801 increased the startle amplitude to pulse alone, which was not reversed by CIQ. In contrast, methamphetamine reduced the startle amplitude to pulse alone, which was reversed by CIQ. CIQ also partially attenuated MK-801- and methamphetamine-induced hyperlocomotion and stereotyped behaviours. Additionally, CIQ reversed the MK-801-induced working memory deficit in spontaneous alternation in a Y-maze. Conclusion and Implications Together, these results suggest that facilitation of GluN2C/GluN2D-containing receptors may serve as an important therapeutic strategy for treating positive and cognitive symptoms in schizophrenia. PMID:24236947

  12. An evaluation of the CYP2D6 and CYP3A4 inhibition potential of metoprolol metabolites and their contribution to drug-drug and drug-herb interaction by LC-ESI/MS/MS.

    PubMed

    Borkar, Roshan M; Bhandi, Murali Mohan; Dubey, Ajay P; Ganga Reddy, V; Komirishetty, Prashanth; Nandekar, Prajwal P; Sangamwar, Abhay T; Kamal, Ahmed; Banerjee, Sanjay K; Srinivas, R

    2016-10-01

    The aim of the present study was to evaluate the contribution of metabolites to drug-drug interaction and drug-herb interaction using the inhibition of CYP2D6 and CYP3A4 by metoprolol (MET) and its metabolites. The peak concentrations of unbound plasma concentration of MET, α-hydroxy metoprolol (HM), O-desmethyl metoprolol (ODM) and N-desisopropyl metoprolol (DIM) were 90.37 ± 2.69, 33.32 ± 1.92, 16.93 ± 1.70 and 7.96 ± 0.94 ng/mL, respectively. The metabolites identified, HM and ODM, had a ratio of metabolic area under the concentration-time curve (AUC) to parent AUC of ≥0.25 when either total or unbound concentration of metabolite was considered. In vitro CYP2D6 and CYP3A4 inhibition by MET, HM and ODM study revealed that MET, HM and ODM were not inhibitors of CYP3A4-catalyzed midazolam metabolism and CYP2D6-catalyzed dextromethorphan metabolism. However, DIM only met the criteria of >10% of the total drug related material and <25% of the parent using unbound concentrations. If CYP inhibition testing is solely based on metabolite exposure, DIM metabolite would probably not be considered. However, the present study has demonstrated that DIM contributes significantly to in vitro drug-drug interaction. Copyright © 2016 John Wiley & Sons, Ltd.

  13. From weakly to strongly interacting 2D Fermi gases

    NASA Astrophysics Data System (ADS)

    Dyke, Paul; Fenech, Kristian; Lingham, Marcus; Peppler, Tyson; Hoinka, Sascha; Vale, Chris

    2014-05-01

    We study ultracold 2D Fermi gases of 6Li formed in a highly oblate trapping potential. The potential is generated by a cylindrically focused, blue detuned TEM01 mode laser beam. Weak magnetic field curvature provides highly harmonic confinement in the radial direction and we can readily produce single clouds with an aspect ratio of 230. Our experiments investigate the dimensional crossover from 3D to 2D for a two component Fermi gas in the Bose-Einstein Condensate to Bardeen Cooper Schrieffer crossover. Observation of an elbow in measurements of the cloud width vs. atom number is consistent with populating only the lowest transverse harmonic oscillator state for weak attractive interactions. This measurement is extended to the strongly interacting region using the broad Feshbach resonance at 832 G. We also report our progress towards measurement of the 2D equation of state for an interacting 2D Fermi gas via in-situ absorption imaging.

  14. Beam-Plasma Interaction in a 2D Complex Plasma

    NASA Astrophysics Data System (ADS)

    Kyrkos, Stamatios; Kalman, G. J.; Rosenberg, M.

    2006-10-01

    In a complex (dusty) plasma, penetrating ion or electron beams may lead to beam-plasma instabilities. The instability displays interesting new properties when either the plasma or the beam, or both, are strongly interacting^1. Foremost amongst them is the possible generation of transverse instabilities. We consider the case when a 2D plasma is in the crystalline phase, forming a lattice, and the beam is moving in the lattice plane. Both the grains and the beam particles interact through a realistic Yukawa potential. The beam particles are assumed to be weakly coupled to each other and to the lattice^2. Using the full phonon spectrum for a 2D hexagonal Yukawa lattice^3, we determine and compare the transverse and longitudinal growth rates. The behavior of the growth rates depends on the direction of the beam and on the relationship between the beam speed v and the longitudinal and transverse sound speeds sL, sT. For beam speeds between the longitudinal and transverse sound speeds, the transverse instability could be more important, because it appears at lower k values. ^1 G. J. Kalman and M. Rosenberg, J. Phys. A: Math. Gen. 36 5963 (2003) ^2 M. Rosenberg, G. J. Kalman, S. Kyrkos and Z. Donko, J. Phys. A: Math. Gen. 39 4613 (2006) ^3 T. Sullivan, G. J. Kalman, S. Kyrkos, P. Bakshi, M. Rosenberg and Z. Donko, J. Phys. A: Math. Gen. 39 4607 (2006)

  15. Computer program for calculating full potential transonic, quasi-three-dimensional flow through a rotating turbomachinery blade row

    NASA Technical Reports Server (NTRS)

    Farrell, C. A.

    1982-01-01

    A fast, reliable computer code is described for calculating the flow field about a cascade of arbitrary two dimensional airfoils. The method approximates the three dimensional flow in a turbomachinery blade row by correcting for stream tube convergence and radius change in the throughflow direction. A fully conservative solution of the full potential equation is combined with the finite volume technique on a body-fitted periodic mesh, with an artificial density imposed in the transonic region to insure stability and the capture of shock waves. The instructions required to set up and use the code are included. The name of the code is QSONIC. A numerical example is also given to illustrate the output of the program.

  16. An implicit marching procedure for the treatment of supersonic flow fields using the conservative full potential equation

    NASA Technical Reports Server (NTRS)

    Shankar, V.; Chakravarthy, S.

    1981-01-01

    A new aerodynamic prediction technique based on the conservative full potential equation is developed for the treatment of supersonic flow fields. This new technique bridges the gap between simplistic linear theory methods and complex Euler solvers. A novel local density linearization concept and a second order accurate retarded density scheme, both producing the correct artificial viscosity, are introduced in developing an implicit marching scheme for solving the scalar phi. The method produces results that compare well with Euler solvers and requires an order of magnitude less computer time and significantly less computer memory over existing nonlinear codes. The scalar phi formulation can be extended to handle subsonic pockets in the marching direction and also is suitable for developing inverse procedures where the shape corresponding to a prescribed loading is sought.

  17. A conservative type-dependent full potential method for the treatment of supersonic flows with embedded subsonic regions

    NASA Technical Reports Server (NTRS)

    Shankar, V.; Szema, K.-Y.; Osher, S.

    1983-01-01

    A nonlinear method based on the full potential equation in conservation form, cast in an arbitrary coordinate system, has been developed to treat predominantly supersonic flows with embedded subsonic regions. This type of flow field occurs frequently near the fuselage-canopy junction area and wing leading edge regions for a moderately swept fighter configuration. The method uses the theory of characteristics to accurately monitor the type-dependent flow field. A conservative switching scheme is developed to transition from the supersonic marching algorithm to a subsonic relaxation procedure, and vice versa. An implicit approximate factorization scheme is employed to solve the finite-differenced equation. Results are shown for a few configurations, including a wing-body-wake realistic fighter model having embedded subsonic regions.

  18. A full-dimensional analytical potential energy surface for the F+CH4→HF + CH3 reaction

    NASA Astrophysics Data System (ADS)

    Yang, Chuan-Lu; Wang, Mei-Shan; Liu, Wen-Wang; Zhang, Zhi-Hong; Ma, Xiao-Guang

    2013-06-01

    A full-dimensional analytical potential energy surface (APES) for the F + CH4 →HF + CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and perturbative triple excitations. The correlation-consistent polarized triple-split valence basis set is used. The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method. The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction, which can describe the diatomic molecules (CH, H2, HF, and CF) accurately. It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature. The rate constants based on the present APES support the experimental results of Moore et al. [Int. J. Chem. Kin. 26, 813 (1994)]. The analytical first-order derivation of energy is also provided, making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations.

  19. An assessment of full potential and Euler solutions for self-generated rotor blade-vortex interactions

    NASA Technical Reports Server (NTRS)

    Hassan, A. A.; Tung, C.; Sankar, L. N.

    1990-01-01

    An assessment is made of the accuracy and suitability of the three-dimensional full potential and Euler equations in the modeling of subcritical and supercritical rotor blade-vortex interactions (BVI). The interaction velocity fields are obtained through a nonlinear superposition of the rotor and the vortex wake flow fields. Vortex effects are simulated using the velocity 'transpiration' approach. A modified surface condition is prescribed and enforced at each time step of the computations to satisfy the tangency boundary condition. Potential blade-vortex encounters are identified and tracked in time at equal increments of rotor azimuth using the lifting-line helicopter/rotor trim code CAMRAD. This information is then utilized in interpolation routines within the flow solvers to compute the instantaneous position(s) of the interaction vortex element(s) with respect to the blade for the time-accurate calculations. Results for subcritical self-generated BVI and for supercritical interactions resulting from an upstream-generated vortex are presented.

  20. Phylogenetic diversity and metabolic potential of activated sludge microbial communities in full-scale wastewater treatment plants.

    PubMed

    Yang, Chao; Zhang, Wei; Liu, Ruihua; Li, Qiang; Li, Baobin; Wang, Shufang; Song, Cunjiang; Qiao, Chuanling; Mulchandani, Ashok

    2011-09-01

    The activated sludge process is an essential process for treating domestic and industrial wastewaters in most wastewater treatment plants (WWTPs). This process consists of a mixture of general and special microorganisms in a form of a complex enrichment population. Thus, the exploration of activated sludge microbial communities is crucial to improve the performance of activated sludge process. In this study, we investigated the phylogenetic diversity and metabolic potential of activated sludge microbial communities in full-scale WWTPs. Four 16S rRNA gene clone libraries were constructed from activated sludge samples. In all samples, Proteobacteria was the most abundant phylogenetic group, followed by Bacteroidetes and Firmicutes. The dominance of Proteobacteria was further demonstrated by denaturing gradient gel electrophoresis (DGGE) and terminal restriction fragment length polymorphism (T-RFLP). Some specific genera, e.g., Nitrosomonas, Thauera, and Dechloromonas, which significantly correlate with the functions and performance of wastewater treatment, were abundant in all samples. A large number of unclassified sequences were found in the library, suggesting that a wide variety of novel species may inhabit complex activated sludge communities. The structures of the bacterial community did not differ significantly among samples. All samples utilized the vast majority of 31 carbon sources of an EcoPlate (Biolog), suggesting that activated sludge microbial communities possess high metabolic potential and equivalent functions required for wastewater treatment.

  1. Evolutionary potential for increased invasiveness: High-Performance Polygonum cespitosum genotypes are competitively superior in full sun.

    PubMed

    Corliss, Caleb T; Sultan, Sonia E

    2016-02-01

    The presence of genetic variation for traits that contribute to ecological range expansion can provide the potential for introduced taxa to evolve greater invasiveness. Genotypes that contribute to the spread of introduced range populations must have the ability to maintain fitness under changing environmental stress and competitive intensity. Previously, we identified a subset of genotypes in populations of the invasive annual Polygonum cespitosum that express consistently high reproductive fitness in diverse (shaded, dry, and resource-rich) conditions. Here, we investigated whether these broadly adaptive (High-Performance) genotypes also show a competitive advantage over conspecifics in full sun and/or shade. We grew a population-balanced sample of 13 High-Performance and 13 'Control' genotypes in intraspecific competitive arrays, comprising all four possible combinations of High-Performance vs. Control target plants and competitive backgrounds, in both full sun and shaded glasshouse environments. In full sun, High-Performance genotypes (1) better maintained growth and reproductive output despite competition and (2) more strongly suppressed growth and reproduction of target plants. However, genotypes did not differ significantly in shade. Competitive superiority in open conditions may contribute to increasing predominance of these broadly adapted genotypes in introduced-range Polygonum cespitosum populations, and hence to the evolution of greater invasiveness. This study provides insight into the role of genotypic variation for ecological traits in the range expansion of a contemporary plant invader. It also highlights how such variation can be differently expressed in alternative environments (gene by environment interaction). © 2016 Botanical Society of America.

  2. NKG2D ligands as therapeutic targets

    PubMed Central

    Spear, Paul; Wu, Ming-Ru; Sentman, Marie-Louise; Sentman, Charles L.

    2013-01-01

    The Natural Killer Group 2D (NKG2D) receptor plays an important role in protecting the host from infections and cancer. By recognizing ligands induced on infected or tumor cells, NKG2D modulates lymphocyte activation and promotes immunity to eliminate ligand-expressing cells. Because these ligands are not widely expressed on healthy adult tissue, NKG2D ligands may present a useful target for immunotherapeutic approaches in cancer. Novel therapies targeting NKG2D ligands for the treatment of cancer have shown preclinical success and are poised to enter into clinical trials. In this review, the NKG2D receptor and its ligands are discussed in the context of cancer, infection, and autoimmunity. In addition, therapies targeting NKG2D ligands in cancer are also reviewed. PMID:23833565

  3. Canard configured aircraft with 2-D nozzle

    NASA Technical Reports Server (NTRS)

    Child, R. D.; Henderson, W. P.

    1978-01-01

    A closely-coupled canard fighter with vectorable two-dimensional nozzle was designed for enhanced transonic maneuvering. The HiMAT maneuver goal of a sustained 8g turn at a free-stream Mach number of 0.9 and 30,000 feet was the primary design consideration. The aerodynamic design process was initiated with a linear theory optimization minimizing the zero percent suction drag including jet effects and refined with three-dimensional nonlinear potential flow techniques. Allowances were made for mutual interference and viscous effects. The design process to arrive at the resultant configuration is described, and the design of a powered 2-D nozzle model to be tested in the LRC 16-foot Propulsion Wind Tunnel is shown.

  4. Canard configured aircraft with 2-D nozzle

    NASA Technical Reports Server (NTRS)

    Child, R. D.; Henderson, W. P.

    1978-01-01

    A closely-coupled canard fighter with vectorable two-dimensional nozzle was designed for enhanced transonic maneuvering. The HiMAT maneuver goal of a sustained 8g turn at a free-stream Mach number of 0.9 and 30,000 feet was the primary design consideration. The aerodynamic design process was initiated with a linear theory optimization minimizing the zero percent suction drag including jet effects and refined with three-dimensional nonlinear potential flow techniques. Allowances were made for mutual interference and viscous effects. The design process to arrive at the resultant configuration is described, and the design of a powered 2-D nozzle model to be tested in the LRC 16-foot Propulsion Wind Tunnel is shown.

  5. Efficient 2D MRI relaxometry using compressed sensing

    NASA Astrophysics Data System (ADS)

    Bai, Ruiliang; Cloninger, Alexander; Czaja, Wojciech; Basser, Peter J.

    2015-06-01

    Potential applications of 2D relaxation spectrum NMR and MRI to characterize complex water dynamics (e.g., compartmental exchange) in biology and other disciplines have increased in recent years. However, the large amount of data and long MR acquisition times required for conventional 2D MR relaxometry limits its applicability for in vivo preclinical and clinical MRI. We present a new MR pipeline for 2D relaxometry that incorporates compressed sensing (CS) as a means to vastly reduce the amount of 2D relaxation data needed for material and tissue characterization without compromising data quality. Unlike the conventional CS reconstruction in the Fourier space (k-space), the proposed CS algorithm is directly applied onto the Laplace space (the joint 2D relaxation data) without compressing k-space to reduce the amount of data required for 2D relaxation spectra. This framework is validated using synthetic data, with NMR data acquired in a well-characterized urea/water phantom, and on fixed porcine spinal cord tissue. The quality of the CS-reconstructed spectra was comparable to that of the conventional 2D relaxation spectra, as assessed using global correlation, local contrast between peaks, peak amplitude and relaxation parameters, etc. This result brings this important type of contrast closer to being realized in preclinical, clinical, and other applications.

  6. 2D vs. 3D mammography observer study

    NASA Astrophysics Data System (ADS)

    Fernandez, James Reza F.; Hovanessian-Larsen, Linda; Liu, Brent

    2011-03-01

    Breast cancer is the most common type of non-skin cancer in women. 2D mammography is a screening tool to aid in the early detection of breast cancer, but has diagnostic limitations of overlapping tissues, especially in dense breasts. 3D mammography has the potential to improve detection outcomes by increasing specificity, and a new 3D screening tool with a 3D display for mammography aims to improve performance and efficiency as compared to 2D mammography. An observer study using a mammography phantom was performed to compare traditional 2D mammography with this ne 3D mammography technique. In comparing 3D and 2D mammography there was no difference in calcification detection, and mass detection was better in 2D as compared to 3D. There was a significant decrease in reading time for masses, calcifications, and normals in 3D compared to 2D, however, as well as more favorable confidence levels in reading normal cases. Given the limitations of the mammography phantom used, however, a clearer picture in comparing 3D and 2D mammography may be better acquired with the incorporation of human studies in the future.

  7. Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface

    NASA Astrophysics Data System (ADS)

    Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M.

    2013-07-01

    Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H_7^+/D_7^+ cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H_5^+(D_5^+)+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm-1 are reported for H_7^+ and D_7^+, respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm-1. These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H_7^+ and D_7^+. These are qualitatively described as a central H_3^+/D_3^+ core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

  8. Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

    PubMed

    Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

    2013-07-14

    Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

  9. Comparison of 2D versus 3D mammography with screening cases: an observer study

    NASA Astrophysics Data System (ADS)

    Fernandez, James Reza; Deshpande, Ruchi; Hovanessian-Larsen, Linda; Liu, Brent

    2012-02-01

    Breast cancer is the most common type of non-skin cancer in women. 2D mammography is a screening tool to aid in the early detection of breast cancer, but has diagnostic limitations of overlapping tissues, especially in dense breasts. 3D mammography has the potential to improve detection outcomes by increasing specificity, and a new 3D screening tool with a 3D display for mammography aims to improve performance and efficiency as compared to 2D mammography. An observer study using human studies collected from was performed to compare traditional 2D mammography with this new 3D mammography technique. A prior study using a mammography phantom revealed no difference in calcification detection, but improved mass detection in 2D as compared to 3D. There was a significant decrease in reading time for masses, calcifications, and normals in 3D compared to 2D, however, as well as more favorable confidence levels in reading normal cases. Data for this current study is currently being obtained, and a full report should be available in the next few weeks.

  10. Ground- and excited-state properties of inorganic solids from full-potential density-functional calculations

    NASA Astrophysics Data System (ADS)

    Ravindran, P.; Vidya, R.; Vajeeston, P.; Kjekshus, A.; Fjellvåg, H.

    2003-12-01

    The development in theoretical condensed-matter science based on density-functional theory (DFT) has reached a level where it is possible, from "parameter-free" quantum mechanical calculations to obtain total energies, forces, vibrational frequencies, magnetic moments, mechanical and optical properties and so forth. The calculation of such properties are important in the analyses of experimental data and they can be predicted with a precision that is sufficient for comparison with experiments. It is almost impossible to do justice to all developments achieved by DFT because of its rapid growth. Hence, it has here been focused on a few advances, primarily from our laboratory. Unusual bonding behaviors in complex materials are conveniently explored using the combination of charge density, charge transfer, and electron-localization function along with crystal-orbital Hamilton-population analyses. It is indicated that the elastic properties of materials can reliably be predicted from DFT calculations if one takes into account the structural relaxations along with gradient corrections in the calculations. Experimental techniques have their limitations in studies of the structural stability and pressure-induced structural transitions in hydride materials whereas the present theoretical approach can be applied to reliably predict properties under extreme pressures. From the spin-polarized, relativistic full-potential calculations one can study novel materials such as ruthenates, quasi-one-dimensional oxides, and spin-, charge-, and orbital-ordering in magnetic perovskite-like oxides. The importance of orbital-polarization correction to the DFT to predict the magnetic anisotropy in transition-metal compounds and magnetic moments in lanthanides and actinides are emphasized. Apart from the full-potential treatment, proper magnetic ordering as well as structural distortions have to be taken into account to predict correctly the insulating behavior of transition-metal oxides

  11. Negative Terahertz Photoconductivity in 2D Layered Materials.

    PubMed

    Lu, Junpeng; Liu, Hongwei; Sun, Jing

    2017-09-13

    The remarkable specialties of 2D layered materials like the wide spectral coverage, high strength and great flexibility endow ultrathin 2D layered materials the potential to meet the criteria of next generation optoelectronic devices. Photoconductivity is one of the critical parameters of materials applied to optoelectronics. Different to the traditional semiconductors, specific ultrathin 2D layers present anomalous negative photoconductivity. This opens a new avenue for designing novel optoelectronic devices. Deep understanding of the fundamentals in this anomalous response is important for design and optimization of devices. In this review, we provide an overview into the observation of negative photoconductivity in 2D layered materials including graphene, topological insulators and transitional mental dichalcogenides. We also summarize the recent reports about the investigations of the fundamental mechanism using ultrafast terahertz spectroscopies. Finally, we conclude the review by discussing the existing challenges and proposing the possible prospects of this research direction. © 2017 IOP Publishing Ltd.

  12. Alloyed 2D Metal-Semiconductor Atomic Layer Junctions.

    PubMed

    Kim, Ah Ra; Kim, Yonghun; Nam, Jaewook; Chung, Hee-Suk; Kim, Dong Jae; Kwon, Jung-Dae; Park, Sang Won; Park, Jucheol; Choi, Sun Young; Lee, Byoung Hun; Park, Ji Hyeon; Lee, Kyu Hwan; Kim, Dong-Ho; Choi, Sung Mook; Ajayan, Pulickel M; Hahm, Myung Gwan; Cho, Byungjin

    2016-03-09

    Heterostructures of compositionally and electronically variant two-dimensional (2D) atomic layers are viable building blocks for ultrathin optoelectronic devices. We show that the composition of interfacial transition region between semiconducting WSe2 atomic layer channels and metallic NbSe2 contact layers can be engineered through interfacial doping with Nb atoms. WxNb1-xSe2 interfacial regions considerably lower the potential barrier height of the junction, significantly improving the performance of the corresponding WSe2-based field-effect transistor devices. The creation of such alloyed 2D junctions between dissimilar atomic layer domains could be the most important factor in controlling the electronic properties of 2D junctions and the design and fabrication of 2D atomic layer devices.

  13. Double resonance rotational spectroscopy of CH2D+

    NASA Astrophysics Data System (ADS)

    Töpfer, Matthias; Jusko, Pavol; Schlemmer, Stephan; Asvany, Oskar

    2016-09-01

    Context. Deuterated forms of CH are thought to be responsible for deuterium enrichment in lukewarm astronomical environments. There is no unambiguous detection of CH2D+ in space to date. Aims: Four submillimetre rotational lines of CH2D+ are documented in the literature. Our aim is to present a complete dataset of highly resolved rotational lines, including millimetre (mm) lines needed for a potential detection. Methods: We used a low-temperature ion trap and applied a novel IR-mm-wave double resonance method to measure the rotational lines of CH2D+. Results: We measured 21 low-lying (J ≤ 4) rotational transitions of CH2D+ between 23 GHz and 1.1 THz with accuracies close to 2 ppb.

  14. Recent developments in 2D layered inorganic nanomaterials for sensing

    NASA Astrophysics Data System (ADS)

    Kannan, Padmanathan Karthick; Late, Dattatray J.; Morgan, Hywel; Rout, Chandra Sekhar

    2015-08-01

    Two dimensional layered inorganic nanomaterials (2D-LINs) have recently attracted huge interest because of their unique thickness dependent physical and chemical properties and potential technological applications. The properties of these layered materials can be tuned via both physical and chemical processes. Some 2D layered inorganic nanomaterials like MoS2, WS2 and SnS2 have been recently developed and employed in various applications, including new sensors because of their layer-dependent electrical properties. This article presents a comprehensive overview of recent developments in the application of 2D layered inorganic nanomaterials as sensors. Some of the salient features of 2D materials for different sensing applications are discussed, including gas sensing, electrochemical sensing, SERS and biosensing, SERS sensing and photodetection. The working principles of the sensors are also discussed together with examples.

  15. Quasi-Experimental Study Designs Series- Paper 13: Realizing the Full Potential of Quasi-Experiments for Health Research.

    PubMed

    Rockers, Peter C; Tugwell, Peter; Røttingen, John-Arne; Bärnighausen, Till

    2017-04-05

    While the number of quasi-experiments conducted by health researchers has increased in recent years, there clearly remains unrealized potential for using these methods for causal evaluation of health policies and programs globally. This article proposes five prescriptions for capturing the full value of quasi-experiments for health research. First, new funding opportunities targeting proposals that use quasi-experimental methods should be made available to a broad pool of health researchers. Second, administrative data from health programs, often amenable to quasi-experimental analysis, should be made more accessible to researchers. Third, training in quasi-experimental methods should be integrated into existing health science graduate programs to increase global capacity to use these methods. Fourth, clear guidelines for primary research and synthesis of evidence from quasi-experiments should be developed. Fifth, strategic investments should be made to continue to develop new innovations in quasi-experimental methodologies. Tremendous opportunities exist to expand the use of quasi-experimental methods to increase our understanding of which health programs and policies work and which do not. Health researchers should continue to expand their commitment to rigorous causal evaluation with quasi-experimental methods, and international institutions should increase their support for these efforts.

  16. The first pelvic examination for an adolescent: is this rite of passage used to its full potential?

    PubMed

    Siwe, Karin; Wijma, Barbro

    2013-10-01

    Adolescents' experiences of their first pelvic examination (external inspection, speculum examination and bimanual palpation) may have a marked influence on future experiences; why examination techniques and strategies for creating a positive experience of this situation need to be developed. This review addresses to what extent that ambition is reflected in recent literature. The majority of articles on 'pelvic examination during adolescence' come from the United States, which skews the review's perspective. Several researchers recommend using investigations based on new technology rather than a pelvic examination when medical indications for a full examination are present. The profession's attitudes toward annual check-ups and pelvic examinations (in the United States) are currently debated, for teens as well as for adults.How to perform a first pelvic examination on an adolescent is not often discussed, nor are strategies for creating a positive experience of this event.The contexts in which a first pelvic examination is performed probably differ among societies. The Swedish and the US contexts are compared as an illustration; for example preventive healthcare and sex education is in Sweden the responsibility of schools, open for anybody and without admission fees. Recent literature does not mirror a need for developing examination techniques and strategies for creating a positive experience of the first pelvic examination, nor for exploiting its maximal potential as a positive rite of passage.The ongoing US debate on indications for pelvic examinations and annual check-ups is even more relevant for adolescents, in whom contraindications need to be considered.

  17. Demand-driven biogas production by flexible feeding in full-scale - Process stability and flexibility potentials.

    PubMed

    Mauky, Eric; Weinrich, Sören; Jacobi, Hans-Fabian; Nägele, Hans-Joachim; Liebetrau, Jan; Nelles, Michael

    2017-03-11

    For future energy supply systems with high proportions from renewable energy sources, biogas plants are a promising option to supply demand-driven electricity to compensate the divergence between energy demand and energy supply by uncontrolled sources like wind and solar. Apart expanding gas storage capacity a demand-oriented feeding with the aim of flexible gas production can be an effective alternative. The presented study demonstrated a high degree of intraday flexibility (up to 50% compared to the average) and a potential for an electricity shutdown of up to 3 days (decreasing gas production by more than 60%) by flexible feeding in full-scale. Furthermore, the long-term process stability was not affected negatively due to the flexible feeding. The flexible feeding resulted in a variable rate of gas production and a dynamic progression of individual acids and the respective pH-value. In consequence, a demand-driven biogas production may enable significant savings in terms of the required gas storage volume (up to 65%) and permit far greater plant flexibility compared to constant gas production.

  18. Full potential calculation of electronic properties of rutile RO 2 (R=Si, Ge, Sn and Pb) compounds via modified Becke Johnson potential

    NASA Astrophysics Data System (ADS)

    Singh, Hardev; Singh, Mukhtiyar; Kumar, Sarvesh; Kashyap, Manish K.

    2011-10-01

    The electronic properties of RO 2 (R=Si, Ge, Sn and Pb; a group IVA element) compounds in rutile structure have been calculated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method. The exchange and correlation (XC) effects are taken into account by an orbital independent modified Becke Johnson (MBJ) potential as coupled with Local Density Approximation (LDA) for all the compounds except for PbO 2 where only Generalized Gradient Approximation (GGA) is considered for the same. We predict a direct band gap in all these compounds with continuous decrease as the atomic size of IVA element increases such that there is an appearance of semimetallic band structure for the last compound, PbO 2. The largest band gap (7.66 eV) has been found for SiO 2, which governs its insulating nature. We observe that MBJLDA results for band gaps of these compounds are far better than those obtained using GGA and Engel-Vosko's GGA (EV-GGA). A very good agreement is observed between MBJLDA band gaps with corresponding experimental values as compared to other calculations. The electronic band structures are also analyzed in terms of contributions from various electrons.

  19. The 2D:4D-Ratio and Neuroticism Revisited: Empirical Evidence from Germany and China

    PubMed Central

    Sindermann, Cornelia; Li, Mei; Sariyska, Rayna; Lachmann, Bernd; Duke, Éilish; Cooper, Andrew; Warneck, Lidia; Montag, Christian

    2016-01-01

    The 2D:4D-Ratio, as an indirect measure of the fetal testosterone to estradiol ratio, is potentially very important for understanding and explaining different personality traits. It was the aim of the present study to replicate the findings from Fink et al. (2004) about the relation between individual differences in 2D:4D-Ratios and the Five Factor Model in different cultural groups. Therefore a sample of n = 78 Chinese and n = 370 German participants was recruited. Every participant provided hand scans of both hands, from which 2D:4D-Ratios were computed. Moreover, all participants filled in the NEO Five Factor Inventory (NEO-FFI). Significant sex differences were found for ratios of both hands in the expected direction, with females showing higher ratios than males. With respect to links between personality and the digit ratio, a positive association was observed between 2D:4D-Ratio and Neuroticism in females, as shown in the earlier study. These findings were observed in both female subsamples from China and Germany, as well as in the full sample of participants. But in contrast to the results for the whole and the German female sample, where 2D:4D-Ratio of both hands were related to Neuroticism, in the Chinese female sample only left hand 2D:4D-Ratio was significantly and positively related to Neuroticism. There were no significant correlations found in any of the male samples. Thus, prenatal exposure to sex steroids appears to influence the personality factor Neuroticism in females specifically. This finding potentially has implications for mental health, as Neuroticism has been shown to be a risk factor for various forms of psychopathology. PMID:27375513

  20. The 2D:4D-Ratio and Neuroticism Revisited: Empirical Evidence from Germany and China.

    PubMed

    Sindermann, Cornelia; Li, Mei; Sariyska, Rayna; Lachmann, Bernd; Duke, Éilish; Cooper, Andrew; Warneck, Lidia; Montag, Christian

    2016-01-01

    The 2D:4D-Ratio, as an indirect measure of the fetal testosterone to estradiol ratio, is potentially very important for understanding and explaining different personality traits. It was the aim of the present study to replicate the findings from Fink et al. (2004) about the relation between individual differences in 2D:4D-Ratios and the Five Factor Model in different cultural groups. Therefore a sample of n = 78 Chinese and n = 370 German participants was recruited. Every participant provided hand scans of both hands, from which 2D:4D-Ratios were computed. Moreover, all participants filled in the NEO Five Factor Inventory (NEO-FFI). Significant sex differences were found for ratios of both hands in the expected direction, with females showing higher ratios than males. With respect to links between personality and the digit ratio, a positive association was observed between 2D:4D-Ratio and Neuroticism in females, as shown in the earlier study. These findings were observed in both female subsamples from China and Germany, as well as in the full sample of participants. But in contrast to the results for the whole and the German female sample, where 2D:4D-Ratio of both hands were related to Neuroticism, in the Chinese female sample only left hand 2D:4D-Ratio was significantly and positively related to Neuroticism. There were no significant correlations found in any of the male samples. Thus, prenatal exposure to sex steroids appears to influence the personality factor Neuroticism in females specifically. This finding potentially has implications for mental health, as Neuroticism has been shown to be a risk factor for various forms of psychopathology.

  1. Graphene based 2D-materials for supercapacitors

    NASA Astrophysics Data System (ADS)

    Palaniselvam, Thangavelu; Baek, Jong-Beom

    2015-09-01

    Ever-increasing energy demands and the depletion of fossil fuels are compelling humanity toward the development of suitable electrochemical energy conversion and storage devices to attain a more sustainable society with adequate renewable energy and zero environmental pollution. In this regard, supercapacitors are being contemplated as potential energy storage devices to afford cleaner, environmentally friendly energy. Recently, a great deal of attention has been paid to two-dimensional (2D) nanomaterials, including 2D graphene and its inorganic analogues (transition metal double layer hydroxides, chalcogenides, etc), as potential electrodes for the development of supercapacitors with high electrochemical performance. This review provides an overview of the recent progress in using these graphene-based 2D materials as potential electrodes for supercapacitors. In addition, future research trends including notable challenges and opportunities are also discussed.

  2. Full Empirical Potential Curves and Improved Dissociation Energies for the X ^1Σ^+ and a ^1Π States of CH^+

    NASA Astrophysics Data System (ADS)

    Cho, Young-Sang; Le Roy, Robert

    2014-06-01

    CH^+ has been a species of interest since the dawn of molecular astrophysics,and it is an important intermediate in combustion processes. In the domain of `conventional' spectroscopy there have been a number of studies of low v' and v" portions of the A ^1Π-X ^1Σ^+ band system of various isotopologues, and Amano recently reported microwave measurements of the ground-state R(0) lines of 12CH^+, 13CH^+ and 12CD^+. used photodissociation spectroscopy to observe transitions to very high-J' tunneling-predissociation levels (shape resonances) involving v(A)=0-10, for many of which they also measured the photo-fragment kinetic energy release. More recently Hechtfischer et al. used photodissociation spectroscopy of `Feschbach resonance' levels at very high v'(A) and low J' to obtain the first direct measurement of the 12CH^+ dissociation energy with near-spectroscopic accuracy (± 1.1 cm-1). However, to date, all analyses of the data for this system had been performed using traditional band-constant or Dunham-expansion fits to data for the lowest vibrational levels, and there have been no attempts to combine the `conventional' low-v data with the high-J' and high-v' photodissociation data in a single treatment. The present work has addressed this problem by performing a Direct-Potential-Fit (DPF) analysis that obtains full analytic potential energy functions for the X ^1Σ^+ and A ^1Π states of CH^+ that are able to account for all of the available data (on average) within their uncertainties. A.E. Douglas and G. Herzberg, Astrophys. J. 94, 381 (1941). T. Amano, Astrophys. J. Lett. {716}, L1 (2010) H. Helm, P.C. Crosby, M.M. Graff and J.T. Mosley, Phys. Rev. A 25, 304 (1982) U. Hechtfischer and C. J. Williams, M. Lange, J. Linkemann, D. Schwalm, R. Wester, A. Wolf and D. Zajfman, J.Chem.Phys. 117, 8754 (2002). H.S.P. Müller, Astron. Astrophys. 514, L7 (2010)

  3. 2D Hexagonal Boron Nitride (2D-hBN) Explored for the Electrochemical Sensing of Dopamine.

    PubMed

    Khan, Aamar F; Brownson, Dale A C; Randviir, Edward P; Smith, Graham C; Banks, Craig E

    2016-10-04

    Crystalline 2D hexagonal boron nitride (2D-hBN) nanosheets are explored as a potential electrocatalyst toward the electroanalytical sensing of dopamine (DA). The 2D-hBN nanosheets are electrically wired via a drop-casting modification process onto a range of commercially available carbon supporting electrodes, including glassy carbon (GC), boron-doped diamond (BDD), and screen-printed graphitic electrodes (SPEs). 2D-hBN has not previously been explored toward the electrochemical detection/electrochemical sensing of DA. We critically evaluate the potential electrocatalytic performance of 2D-hBN modified electrodes, the effect of supporting carbon electrode platforms, and the effect of "mass coverage" (which is commonly neglected in the 2D material literature) toward the detection of DA. The response of 2D-hBN modified electrodes is found to be largely dependent upon the interaction between 2D-hBN and the underlying supporting electrode material. For example, in the case of SPEs, modification with 2D-hBN (324 ng) improves the electrochemical response, decreasing the electrochemical oxidation potential of DA by ∼90 mV compared to an unmodified SPE. Conversely, modification of a GC electrode with 2D-hBN (324 ng) resulted in an increased oxidation potential of DA by ∼80 mV when compared to the unmodified electrode. We explore the underlying mechanisms of the aforementioned examples and infer that electrode surface interactions and roughness factors are critical considerations. 2D-hBN is utilized toward the sensing of DA in the presence of the common interferents ascorbic acid (AA) and uric acid (UA). 2D-hBN is found to be an effective electrocatalyst in the simultaneous detection of DA and UA at both pH 5.0 and 7.4. The peak separations/resolution between DA and UA increases by ∼70 and 50 mV (at pH 5.0 and 7.4, respectively, when utilizing 108 ng of 2D-hBN) compared to unmodified SPEs, with a particularly favorable response evident in pH 5.0, giving rise to a

  4. exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

    NASA Astrophysics Data System (ADS)

    Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia

    2014-09-01

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G0W0. Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.

  5. Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory.

    PubMed

    Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia

    2014-09-10

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.

  6. Synthesis of Schiff bases of naphtha[1,2-d]thiazol-2-amine and metal complexes of 2-(2′-hydroxy)benzylideneaminonaphthothiazole as potential antimicrobial agents

    PubMed Central

    Azam, Faizul; Singh, Satendra; Khokhra, Sukhbir Lal; Prakash, Om

    2007-01-01

    Objective: A series of 2-benzylideneaminonaphthothiazoles were designed and synthesized incorporating the lipophilic naphthalene ring to render them more capable of penetrating various biomembranes. Methods: Schiff bases were synthesized by the reaction of naphtha[1,2-d]thiazol-2-amine with various substituted aromatic aldehydes. 2-(2′-Hydroxy)benzylideneaminonaphthothiazole was converted to its Co(II), Ni(II) and Cu(II) metal complexes upon treatment with metal salts in ethanol. All the compounds were evaluated for their antibacterial activities by paper disc diffusion method with Gram positive Staphylococcus aureus and Staphylococcus epidermidis and Gram negative Escherichia coli and Pseudomonas aeruginosa bacteria. The minimum inhibitory concentrations of all the Schiff bases and metal complexes were determined by agar streak dilution method. Results: All the compounds moderately inhibited the growth of Gram positive and Gram negative bacteria. In the present study among all Schiff bases 2-(2′-hydroxy)benzylideneaminonaphthothiazole showed maximum inhibitory activity and among metal complexes Cu(II) metal complex was found to be most potent. Conclusion: The results obtained validate the hypothesis that Schiff bases having substitution with halogens, hydroxyl group and nitro group at phenyl ring are required for the antibacterial activity while methoxy group at different positions in the aromatic ring has minimal role in the inhibitory activity. The results also indicated that the metal complexes are better antibacterial agents as compared to the Schiff bases. PMID:17565517

  7. Simulating MEMS Chevron Actuator for Strain Engineering 2D Materials

    NASA Astrophysics Data System (ADS)

    Vutukuru, Mounika; Christopher, Jason; Bishop, David; Swan, Anna

    2D materials pose an exciting paradigm shift in the world of electronics. These crystalline materials have demonstrated high electric and thermal conductivities and tensile strength, showing great potential as the new building blocks of basic electronic circuits. However, strain engineering 2D materials for novel devices remains a difficult experimental feat. We propose the integration of 2D materials with MEMS devices to investigate the strain dependence on material properties such as electrical and thermal conductivity, refractive index, mechanical elasticity, and band gap. MEMS Chevron actuators, provides the most accessible framework to study strain in 2D materials due to their high output force displacements for low input power. Here, we simulate Chevron actuators on COMSOL to optimize actuator design parameters and accurately capture the behavior of the devices while under the external force of a 2D material. Through stationary state analysis, we analyze the response of the device through IV characteristics, displacement and temperature curves. We conclude that the simulation precisely models the real-world device through experimental confirmation, proving that the integration of 2D materials with MEMS is a viable option for constructing novel strain engineered devices. The authors acknowledge support from NSF DMR1411008.

  8. Regulation of NKG2D ligand gene expression.

    PubMed

    Eagle, Robert A; Traherne, James A; Ashiru, Omodele; Wills, Mark R; Trowsdale, John

    2006-03-01

    The activating immunoreceptor NKG2D has seven known host ligands encoded by the MHC class I chain-related MIC and ULBP/RAET genes. Why there is such diversity of NKG2D ligands is not known but one hypothesis is that they are differentially expressed in different tissues in response to different stresses. To explore this, we compared expression patterns and promoters of NKG2D ligand genes. ULBP/RAET genes were transcribed independent of each other in a panel of cell lines. ULBP/RAET gene expression was upregulated on infection with human cytomegalovirus; however, a clinical strain, Toledo, induced expression more slowly than did a laboratory strain, AD169. ULBP4/RAET1E was not induced by infection with either strain. To investigate the mechanisms behind the similarities and differences in NKG2D ligand gene expression a comparative sequence analysis of NKG2D ligand gene putative promoter regions was conducted. Sequence alignments demonstrated that there was significant sequence diversity; however, one region of high similarity between most of the genes is evident. This region contains a number of potential transcription factor binding sites, including those involved in shock responses and sites for retinoic acid-induced factors. Promoters of some NKG2D ligand genes are polymorphic and several sequence alterations in these alleles abolished putative transcription factor binding.

  9. RNA folding pathways and kinetics using 2D energy landscapes.

    PubMed

    Senter, Evan; Dotu, Ivan; Clote, Peter

    2015-01-01

    RNA folding pathways play an important role in various biological processes, such as (i) the hok/sok (host-killing/suppression of killing) system in E. coli to check for sufficient plasmid copy number, (ii) the conformational switch in spliced leader (SL) RNA from Leptomonas collosoma, which controls trans splicing of a portion of the '5 exon, and (iii) riboswitches--portions of the 5' untranslated region of messenger RNA that regulate genes by allostery. Since RNA folding pathways are determined by the energy landscape, we describe a novel algorithm, FFTbor2D, which computes the 2D projection of the energy landscape for a given RNA sequence. Given two metastable secondary structures A, B for a given RNA sequence, FFTbor2D computes the Boltzmann probability p(x, y) = Z(x,y)/Z that a secondary structure has base pair distance x from A and distance y from B. Using polynomial interpolationwith the fast Fourier transform,we compute p(x, y) in O(n(5)) time and O(n(2)) space, which is an improvement over an earlier method, which runs in O(n(7)) time and O(n(4)) space. FFTbor2D has potential applications in synthetic biology, where one might wish to design bistable switches having target metastable structures A, B with favorable pathway kinetics. By inverting the transition probability matrix determined from FFTbor2D output, we show that L. collosoma spliced leader RNA has larger mean first passage time from A to B on the 2D energy landscape, than 97.145% of 20,000 sequences, each having metastable structures A, B. Source code and binaries are freely available for download at http://bioinformatics.bc.edu/clotelab/FFTbor2D. The program FFTbor2D is implemented in C++, with optional OpenMP parallelization primitives.

  10. Staring 2-D hadamard transform spectral imager

    DOEpatents

    Gentry, Stephen M.; Wehlburg, Christine M.; Wehlburg, Joseph C.; Smith, Mark W.; Smith, Jody L.

    2006-02-07

    A staring imaging system inputs a 2D spatial image containing multi-frequency spectral information. This image is encoded in one dimension of the image with a cyclic Hadamarid S-matrix. The resulting image is detecting with a spatial 2D detector; and a computer applies a Hadamard transform to recover the encoded image.

  11. Annotated Bibliography of EDGE2D Use

    SciTech Connect

    J.D. Strachan and G. Corrigan

    2005-06-24

    This annotated bibliography is intended to help EDGE2D users, and particularly new users, find existing published literature that has used EDGE2D. Our idea is that a person can find existing studies which may relate to his intended use, as well as gain ideas about other possible applications by scanning the attached tables.

  12. Coupling of solid-solution and heterojunction in a 2D-1D core-shell-like BiOCl0.5I0.5/Bi5O7I hierarchy for promoting full-spectrum photocatalysis and molecular oxygen activation.

    PubMed

    Huang, Hongwei; Zeng, Chao; Xiao, Ke; Zhang, Yihe

    2017-10-15

    We herein describe the coupling of solid-solution and heterojunction in a 2D-1D BiOCl0.5I0.5/Bi5O7I hierarchical architecture for optimizing photoabsorption, energy band levels and charge separation, thereby promoting the photo-oxidation and molecular oxygen activation performance. BiOCl0.5I0.5/Bi5O7I shows a core-shell-like structure with BiOCl0.5I0.5 thin nanoflakes (∼3 to 8 layers) homogeneously vertical coating on the surface of Bi5O7I strips. The photo-responsive range of BiOCl0.5I0.5/Bi5O7I can be orderly tuned from 450nm to 650nm by increasing the BiOCl0.5I0.5 content. Regardless of visible light (λ>420nm) or UV light (365nm) irradiation, BiOCl0.5I0.5/Bi5O7I casts highly promoted photocatalytic activity in decomposing methyl orange (MO) compared to the BiOCl0.5I0.5 and Bi5O7I. This enhancement on full-spectrum photoreactivity is attributable to the facilitated charge separation derived from BiOCl0.5I0.5/Bi5O7I heterojunction with intimate interfacial interaction, which is approved by transient photocurrent response under visible and UV-vis light. To probe the photocatalytic mechanism, active species trapping tests are performed over BiOCl0.5I0.5, Bi5O7I and BiOCl0.5I0.5/Bi5O7I, which reveal superoxide radical (O2(-)) and hole (h(+)) take dominant roles in photo-oxidation reaction. BiOCl0.5I0.5/Bi5O7I was also found possessing a stronger ability in molecular oxygen activation with a O2(-) production rate of 2.22×10(-7)molL(-1)h(-1), which far outperforms Bi5O7I (1.35×10(-7)molL(-1)h(-1)) and BiOCl0.5I0.5 (1.54×10(-7)molL(-1)h(-1)). It further corroborates the efficient band charge transfer between BiOCl0.5I0.5 and Bi5O7I. This work may furnish a new concept on smart design of high-performance photocatalytic materials via manipulating multiple strategies. Copyright © 2017 Elsevier Inc. All rights reserved.

  13. IUPAP Award: Ion transport in 2D materials

    NASA Astrophysics Data System (ADS)

    Bao, Wenzhong

    Intercalation in 2D materials drastically influences both physical and chemical properties, which leads to a new degree of freedom for fundamental studies and expands the potential applications of 2D materials. In this talk, I will discuss our work in the past two years related to ion intercalation of 2D materials, including insertion of Li and Na ions in graphene and MoS2. We focused on both fundamental mechanism and potential application, e.g. we measured in-situ optical transmittance spectra and electrical transport properties of few-layer graphene (FLG) nanostructures upon electrochemical lithiation/delithiation. By observing a simultaneous increase of both optical transmittance and DC conductivity, strikingly different from other materials, we proposed its application as a next generation transparent electrode.

  14. Towards functional assembly of 3D and 2D nanomaterials

    NASA Astrophysics Data System (ADS)

    Jacobs, Christopher B.; Wang, Kai; Ievlev, Anton V.; Muckley, Eric S.; Ivanov, Ilia N.

    2016-09-01

    Functional assemblies of materials can be realized by tuning the work function and band gap of nanomaterials by rational material selection and design. Here we demonstrate the structural assembly of 2D and 3D nanomaterials and show that layering a 2D material monolayer on a 3D metal oxide leads to substantial alteration of both the surface potential and optical properties of the 3D material. A 40 nm thick film of polycrystalline NiO was produced by room temperature rf-sputtering, resulting in a 3D nanoparticle assembly. Chemical vapor deposition (CVD) grown 10-30 μm WS2 flakes (2D material) were placed on the NiO surface using a PDMS stamp transfer technique. The 2D/3D WS2/NiO assembly was characterized using confocal micro Raman spectroscopy to evaluate the vibrational properties and using Kelvin probe force microscopy (KPFM) to evaluate the surface potential. Raman maps of the 2D/3D assembly show spatial non-uniformity of the A1g mode ( 418 cm-1) and the disorder-enhanced longitudinal acoustic mode, 2LA(M) ( 350 cm-1), suggesting that the WS2 exists in a strained condition on when transferred onto 3D polycrystalline NiO. KPFM measurements show that single layer WS2 on SiO2 has a surface potential 75 mV lower than that of SiO2, whereas the surface potential of WS2 on NiO is 15 mV higher than NiO, indicating that WS2 could act as electron donor or acceptor depending on the 3D material it is interfaced with. Thus 2D and 3D materials can be organized into functional assemblies with electron flow controlled by the WS2 either as the electron donor or acceptor.

  15. 2D Quantum Mechanical Study of Nanoscale MOSFETs

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, B.; Kwak, Dochan (Technical Monitor)

    2000-01-01

    With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density-gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25, 50 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. Surprisingly, the self-consistent potential profile shows lower injection barrier in the channel in quantum case. These results are qualitatively consistent with ID Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

  16. 2D Quantum Mechanical Study of Nanoscale MOSFETs

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, B.; Kwak, Dochan (Technical Monitor)

    2000-01-01

    With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density-gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25, 50 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. Surprisingly, the self-consistent potential profile shows lower injection barrier in the channel in quantum case. These results are qualitatively consistent with ID Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

  17. Ion Transport in 2-D Graphene Nanochannels

    NASA Astrophysics Data System (ADS)

    Xie, Quan; Foo, Elbert; Duan, Chuanhua

    2015-11-01

    Graphene membranes have recently attracted wide attention due to its great potential in water desalination and selective molecular sieving. Further developments of these membranes, including enhancing their mass transport rate and/or molecular selectivity, rely on the understanding of fundamental transport mechanisms through graphene membranes, which has not been studied experimentally before due to fabrication and measurement difficulties. Herein we report the fabrication of the basic constituent of graphene membranes, i.e. 2-D single graphene nanochannels (GNCs) and the study of ion transport in these channels. A modified bonding technique was developed to form GNCs with well-defined geometry and uniform channel height. Ion transport in such GNCs was studied using DC conductance measurement. Our preliminary results showed that the ion transport in GNCs is still governed by surface charge at low concentrations (10-6M to 10-4M). However, GNCs exhibits much higher ionic conductances than silica nanochannels with the same geometries in the surface-charge-governed regime. This conductance enhancement can be attributed to the pre-accumulation of charges on graphene surfaces. The work is supported by the Faculty Startup Fund (Boston University, USA).

  18. Mechanical characterization of 2D, 2D stitched, and 3D braided/RTM materials

    NASA Technical Reports Server (NTRS)

    Deaton, Jerry W.; Kullerd, Susan M.; Portanova, Marc A.

    1993-01-01

    Braided composite materials have potential for application in aircraft structures. Fuselage frames, floor beams, wing spars, and stiffeners are examples where braided composites could find application if cost effective processing and damage tolerance requirements are met. Another important consideration for braided composites relates to their mechanical properties and how they compare to the properties of composites produced by other textile composite processes being proposed for these applications. Unfortunately, mechanical property data for braided composites do not appear extensively in the literature. Data are presented in this paper on the mechanical characterization of 2D triaxial braid, 2D triaxial braid plus stitching, and 3D (through-the-thickness) braid composite materials. The braided preforms all had the same graphite tow size and the same nominal braid architectures, (+/- 30 deg/0 deg), and were resin transfer molded (RTM) using the same mold for each of two different resin systems. Static data are presented for notched and unnotched tension, notched and unnotched compression, and compression after impact strengths at room temperature. In addition, some static results, after environmental conditioning, are included. Baseline tension and compression fatigue results are also presented, but only for the 3D braided composite material with one of the resin systems.

  19. Closed-shell and open-shell 2D nanographenes.

    PubMed

    Sun, Zhe; Wu, Jishan

    2014-01-01

    This chapter describes a series of two-dimensional (2D) expanded arene networks, also known as nanographenes, with either closed-shell or open-shell electronic structure in the ground state. These systems are further categorized into three classes on a basis of different edge structures: those with zigzag edges only, those with armchair edges only, and those possessing both. Distinctive physical properties of these 2D aromatic systems are closely related to their structural characteristics and provide great potential for them as materials for different applications.

  20. Matrix models of 2d gravity

    SciTech Connect

    Ginsparg, P.

    1991-01-01

    These are introductory lectures for a general audience that give an overview of the subject of matrix models and their application to random surfaces, 2d gravity, and string theory. They are intentionally 1.5 years out of date.

  1. Matrix models of 2d gravity

    SciTech Connect

    Ginsparg, P.

    1991-12-31

    These are introductory lectures for a general audience that give an overview of the subject of matrix models and their application to random surfaces, 2d gravity, and string theory. They are intentionally 1.5 years out of date.

  2. Brittle damage models in DYNA2D

    SciTech Connect

    Faux, D.R.

    1997-09-01

    DYNA2D is an explicit Lagrangian finite element code used to model dynamic events where stress wave interactions influence the overall response of the system. DYNA2D is often used to model penetration problems involving ductile-to-ductile impacts; however, with the advent of the use of ceramics in the armor-anti-armor community and the need to model damage to laser optics components, good brittle damage models are now needed in DYNA2D. This report will detail the implementation of four brittle damage models in DYNA2D, three scalar damage models and one tensor damage model. These new brittle damage models are then used to predict experimental results from three distinctly different glass damage problems.

  3. 2-d Finite Element Code Postprocessor

    SciTech Connect

    Sanford, L. A.; Hallquist, J. O.

    1996-07-15

    ORION is an interactive program that serves as a postprocessor for the analysis programs NIKE2D, DYNA2D, TOPAZ2D, and CHEMICAL TOPAZ2D. ORION reads binary plot files generated by the two-dimensional finite element codes currently used by the Methods Development Group at LLNL. Contour and color fringe plots of a large number of quantities may be displayed on meshes consisting of triangular and quadrilateral elements. ORION can compute strain measures, interface pressures along slide lines, reaction forces along constrained boundaries, and momentum. ORION has been applied to study the response of two-dimensional solids and structures undergoing finite deformations under a wide variety of large deformation transient dynamic and static problems and heat transfer analyses.

  4. Chemical Approaches to 2D Materials.

    PubMed

    Samorì, Paolo; Palermo, Vincenzo; Feng, Xinliang

    2016-08-01

    Chemistry plays an ever-increasing role in the production, functionalization, processing and applications of graphene and other 2D materials. This special issue highlights a selection of enlightening chemical approaches to 2D materials, which nicely reflect the breadth of the field and convey the excitement of the individuals involved in it, who are trying to translate graphene and related materials from the laboratory into a real, high-impact technology.

  5. Secretory pathways generating immunosuppressive NKG2D ligands

    PubMed Central

    Baragaño Raneros, Aroa; Suarez-Álvarez, Beatriz; López-Larrea, Carlos

    2014-01-01

    Natural Killer Group 2 member D (NKG2D) activating receptor, present on the surface of various immune cells, plays an important role in activating the anticancer immune response by their interaction with stress-inducible NKG2D ligands (NKG2DL) on transformed cells. However, cancer cells have developed numerous mechanisms to evade the immune system via the downregulation of NKG2DL from the cell surface, including the release of NKG2DL from the cell surface in a soluble form. Here, we review the mechanisms involved in the production of soluble NKG2DL (sNKG2DL) and the potential therapeutic strategies aiming to block the release of these immunosuppressive ligands. Therapeutically enabling the NKG2D-NKG2DL interaction would promote immunorecognition of malignant cells, thus abrogating disease progression. PMID:25050215

  6. 2D materials for photon conversion and nanophotonics

    NASA Astrophysics Data System (ADS)

    Tahersima, Mohammad H.; Sorger, Volker J.

    2015-09-01

    The field of two-dimensional (2D) materials has the potential to enable unique applications across a wide range of the electromagnetic spectrum. While 2D-layered materials hold promise for next-generation photon-conversion intrinsic limitations and challenges exist that shall be overcome. Here we discuss the intrinsic limitations as well as application opportunities of this new class of materials, and is sponsored by the NSF program Designing Materials to Revolutionize and Engineer our Future (DMREF) program, which links to the President's Materials Genome Initiative. We present general material-related details for photon conversion, and show that taking advantage of the mechanical flexibility of 2D materials by rolling MoS2/graphene/hexagonal boron nitride stack to a spiral solar cell allows for solar absorption up to 90%.

  7. 2D:4D Ratio and its Implications in Medicine.

    PubMed

    Jeevanandam, Saravanakumar; Muthu, Prathibha K

    2016-12-01

    Digit ratios, especially 2D:4D ratio, a potential proxy marker for prenatal androgen exposure shows sexual dimorphism. Existing literature and recent research show accumulating evidence on 2D:4D ratio showing correlations with various phenotypic traits in humans. Ratio of 2D:4D is found to correlate negatively to testosterone and positively to oestrogen in the foetus. Interestingly, it is constant since birth and not influenced by the adult hormone levels. Usually, males have lower ratios when compared to females. Prenatal androgen exposure and therefore, digit ratios have been reported to be associated with numerical competencies, spatial skills, handedness, cognitive abilities, academic performance, sperm counts, personalities and prevalence of obesity, migraine, eating disorders, depression, myopia, autism etc. The authors have attempted to write a brief account on the digit ratios and the dimorphism observed in various physiological, psychological and behavioural traits. Also, the authors have discussed the relevant molecular basics and the methods of measurement of digit ratios.

  8. 2D nanostructures for water purification: graphene and beyond.

    PubMed

    Dervin, Saoirse; Dionysiou, Dionysios D; Pillai, Suresh C

    2016-08-18

    Owing to their atomically thin structure, large surface area and mechanical strength, 2D nanoporous materials are considered to be suitable alternatives for existing desalination and water purification membrane materials. Recent progress in the development of nanoporous graphene based materials has generated enormous potential for water purification technologies. Progress in the development of nanoporous graphene and graphene oxide (GO) membranes, the mechanism of graphene molecular sieve action, structural design, hydrophilic nature, mechanical strength and antifouling properties and the principal challenges associated with nanopore generation are discussed in detail. Subsequently, the recent applications and performance of newly developed 2D materials such as 2D boron nitride (BN) nanosheets, graphyne, molybdenum disulfide (MoS2), tungsten chalcogenides (WS2) and titanium carbide (Ti3C2Tx) are highlighted. In addition, the challenges affecting 2D nanostructures for water purification are highlighted and their applications in the water purification industry are discussed. Though only a few 2D materials have been explored so far for water treatment applications, this emerging field of research is set to attract a great deal of attention in the near future.

  9. Regulation of ligands for the activating receptor NKG2D

    PubMed Central

    Mistry, Anita R; O'Callaghan, Chris A

    2007-01-01

    The outcome of an encounter between a cytotoxic cell and a potential target cell depends on the balance of signals from inhibitory and activating receptors. Natural Killer group 2D (NKG2D) has recently emerged as a major activating receptor on T lymphocytes and natural killer cells. In both humans and mice, multiple different genes encode ligands for NKG2D, and these ligands are non-classical major histocompatibility complex class I molecules. The NKG2D–ligand interaction triggers an activating signal in the cell expressing NKG2D and this promotes cytotoxic lysis of the cell expressing the ligand. Most normal tissues do not express ligands for NKG2D, but ligand expression has been documented in tumour and virus-infected cells, leading to lysis of these cells. Tight regulation of ligand expression is important. If there is inappropriate expression in normal tissues, this will favour autoimmune processes, whilst failure to up-regulate the ligands in pathological conditions would favour cancer development or dissemination of intracellular infection. PMID:17614877

  10. Sparse radar imaging using 2D compressed sensing

    NASA Astrophysics Data System (ADS)

    Hou, Qingkai; Liu, Yang; Chen, Zengping; Su, Shaoying

    2014-10-01

    Radar imaging is an ill-posed linear inverse problem and compressed sensing (CS) has been proved to have tremendous potential in this field. This paper surveys the theory of radar imaging and a conclusion is drawn that the processing of ISAR imaging can be denoted mathematically as a problem of 2D sparse decomposition. Based on CS, we propose a novel measuring strategy for ISAR imaging radar and utilize random sub-sampling in both range and azimuth dimensions, which will reduce the amount of sampling data tremendously. In order to handle 2D reconstructing problem, the ordinary solution is converting the 2D problem into 1D by Kronecker product, which will increase the size of dictionary and computational cost sharply. In this paper, we introduce the 2D-SL0 algorithm into the reconstruction of imaging. It is proved that 2D-SL0 can achieve equivalent result as other 1D reconstructing methods, but the computational complexity and memory usage is reduced significantly. Moreover, we will state the results of simulating experiments and prove the effectiveness and feasibility of our method.

  11. Rapid-scan coherent 2D fluorescence spectroscopy.

    PubMed

    Draeger, Simon; Roeding, Sebastian; Brixner, Tobias

    2017-02-20

    We developed pulse-shaper-assisted coherent two-dimensional (2D) electronic spectroscopy in liquids using fluorescence detection. A customized pulse shaper facilitates shot-to-shot modulation at 1 kHz and is employed for rapid scanning over all time delays. A full 2D spectrum with 15 × 15 pixels is obtained in approximately 6 s of measurement time (plus further averaging if needed). Coherent information is extracted from the incoherent fluorescence signal via 27-step phase cycling. We exemplify the technique on cresyl violet in ethanol and recover literature-known oscillations as a function of population time. Signal-to-noise behavior is analyzed as a function of the amount of averaging. Rapid scanning provides a 2D spectrum with a root-mean-square error of < 0.05 after 1 min of measurement time.

  12. 2d-retrieval For Mipas-envisat

    NASA Astrophysics Data System (ADS)

    Steck, T.; von Clarmann, T.; Grabowski, U.; Höpfner, M.

    Limb sounding of the Earth's atmosphere provides vertically high resolved profiles of geophysical parameters. The long ray path through the atmosphere makes limb sounders sensitive to even little abundant species. On the other hand, horizontal in- homogeneities, if not taken into account properly, can cause systematic errors within the retrieval process. Especially for limb emission measurements in the mid IR, at- mopheric temperature gradients result in considerable vmr retrieval errors if they are neglected. We present a dedicated method of taking full 2D fields of state parameters (indepen- dent of tangent points) into account in the forward model and in the retrieval. The basic idea is that the 2D state vector is updated sequentially for each limb scan. This method is applied to the 2D retrieval of temperature and vmr for simulated radiances as expected from MIPAS-ENVISAT.

  13. A dispersive optical model potential for nucleon induced reactions on 238U and 232Th nuclei with full coupling

    NASA Astrophysics Data System (ADS)

    Quesada, José Manuel; Soukhovitskiĩ, EfremS.; Capote, Roberto; Chiba, Satoshi

    2013-03-01

    A dispersive coupled-channel optical model potential (DCCOMP) that couples the ground-state rotational and low-lying vibrational bands of 238U and 232Th nuclei is studied. The derived DCCOMP couples almost all excited levels below 1 MeV of excitation energy of the corresponding even-even actinides. The ground state, octupole, beta, gamma, and non-axial bands are coupled. The first two isobar analogue states (IAS) populated in the quasi-elastic (p,n) reaction are also coupled in the proton induced calculation, making the potential approximately Lane consistent. The coupled-channel potential is based on a soft-rotor description of the target nucleus structure, where dynamic vibrations are considered as perturbations of the rigid rotor underlying structure. Matrix elements required to use the proposed structure model in Tamura coupled-channel scheme are derived. Calculated ratio R(U238/Th232) of the total cross-section difference to the averaged σT for 238U and 232Th nuclei is shown to be in excellent agreement with measured data.

  14. Marmoset cytochrome P450 2D8 in livers and small intestines metabolizes typical human P450 2D6 substrates, metoprolol, bufuralol and dextromethorphan.

    PubMed

    Uehara, Shotaro; Uno, Yasuhiro; Hagihira, Yuya; Murayama, Norie; Shimizu, Makiko; Inoue, Takashi; Sasaki, Erika; Yamazaki, Hiroshi

    2015-01-01

    1. Although the New World non-human primate, the common marmoset (Callithrix jacchus), is a potentially useful animal model, comprehensive understanding of drug metabolizing enzymes is insufficient. 2. A cDNA encoding a novel cytochrome P450 (P450) 2D8 was identified in marmosets. The amino acid sequence deduced from P450 2D8 cDNA showed a high sequence identity (83-86%) with other primate P450 2Ds. Phylogenetic analysis showed that marmoset P450 2D8 was closely clustered with human P450 2D6, unlike P450 2Ds of miniature pig, dog, rabbit, guinea pig, mouse or rat. 3. Marmoset P450 2D8 mRNA was predominantly expressed in the liver and small intestine among the tissues types analyzed, whereas marmoset P450 2D6 mRNA was expressed predominantly in the liver where P450 2D protein was detected by immunoblotting. 4. By metabolic assays using marmoset P450 2D8 protein heterologously expressed in Escherichia coli, although P450 2D8 exhibits lower catalytic efficiency compared to marmoset and human P450 2D6 enzymes, P450 2D8 mediated O-demethylations of metoprolol and dextromethorphan and bufuralol 1'-hydroxylation. 5. These results suggest that marmoset P450 2D8 (also expressed in the extrahepatic tissues) has potential roles in drug metabolism in a similar manner to those of human and marmoset P450 2D6.

  15. Molecular Evolutionary Analysis of ABCB5: The Ancestral Gene Is a Full Transporter with Potentially Deleterious Single Nucleotide Polymorphisms

    PubMed Central

    McGee, Kate; Lancaster, Germaine; Gold, Bert; Dean, Michael

    2011-01-01

    Background ABCB5 is a member of the ABC protein superfamily, which includes the transporters ABCB1, ABCC1 and ABCG2 responsible for causing drug resistance in cancer patients and also several other transporters that have been linked to human disease. The ABCB5 full transporter (ABCB5.ts) is expressed in human testis and its functional significance is presently unknown. Another variant of this transporter, ABCB5 beta posses a “half-transporter-like” structure and is expressed in melanoma stem cells, normal melanocytes, and other types of pigment cells. ABCB5 beta has important clinical implications, as it may be involved with multidrug resistance in melanoma stem cells, allowing these stem cells to survive chemotherapeutic regimes. Methodology/Principal Findings We constructed and examined in detail topological structures of the human ABCB5 protein and determined in-silico the cSNPs (coding single nucleotide polymorphisms) that may affect its function. Evolutionary analysis of ABCB5 indicated that ABCB5, ABCB1, ABCB4, and ABCB11 share a common ancestor, which began duplicating early in the evolutionary history of chordates. This suggests that ABCB5 has evolved as a full transporter throughout its evolutionary history. Conclusions/Significance From our in-silco analysis of cSNPs we found that a large number of non-synonymous cSNPs map to important functional regions of the protein suggesting that these SNPs if present in human populations may play a role in diseases associated with ABCB5. From phylogenetic analyses, we have shown that ABCB5 evolved as a full transporter throughout its evolutionary history with an absence of any major shifts in selection between the various lineages suggesting that the function of ABCB5 has been maintained during mammalian evolution. This finding would suggest that ABCB5 beta may have evolved to play a specific role in human pigment cells and/or melanoma cells where it is predominantly expressed. PMID:21298007

  16. [Retrospective computation of the ISS in multiple trauma patients: Potential pitfalls and limitations of findings in full body CT scans].

    PubMed

    Bogner, V; Brumann, M; Kusmenkov, T; Kanz, K G; Wierer, M; Berger, F; Mutschler, W

    2016-03-01

    The Injury Severity Score (ISS) is a well-established anatomical scoring system for polytraumatized patients. However, any inaccuracy in the Abbreviated Injury Score (AIS) directly increases the ISS impreciseness. Using the full body computed tomography (CT) scan report, ISS computation can be associated with certain pitfalls. This study evaluates interpretation variations depending on radiological reports and indicates requirements to reliably determine the ISS. The ISS of 81 polytraumatized patients was calculated based on the full body CT scan report. If an injury could not be attributed to a precise AIS cipher, the minimal and maximal ISS was computed. Real ISS included all conducted investigations, intraoperative findings, and final medical reports. The differences in ISS min, ISS max, and ISS real were evaluated using the Kruskal-Wallis test (p<0.05) and plotted in a linear regression analysis. Mean ISS min was 24.0 (± 0.7 SEM) points, mean ISS real 38.6 (±1.3 SEM) and mean ISS max was 48.3 (±1.4 SEM) points. All means were significantly different compared to one another (p<0.001). The difference between possible and real ISS showed a distinctive variation. Mean deviation was 9.7 (±0.9 SEM) points downward and 14.5 (±1.1 SEM) points upward. The difference between deviation to ISS min and ISS max was highly significant (p<0.001). Objectification of injury severity in polytraumatized patients using the ISS is an internationally well-established method in clinical and scientific settings. The full body CT scan report must meet distinct criteria and has to be written in acquaintance to the AIS scale if intended to be used for correct ISS computation.

  17. 2D Free-breathing Dual Navigator-gated Cardiac Function Validated against the 2D Breath-hold Acquisition

    PubMed Central

    Peters, Dana C.; Nezafat, Reza; Eggers, Holger; Stehning, Christian; Manning, Warren J.

    2008-01-01

    Purpose To develop and validate a free-breathing cardiac cine acquisition, with potential to simplify cardiac MR studies, provide registered slices and increase spatial resolution. Materials and Methods A 2D free-breathing (FB) navigator-gated cine radial acquisition for cardiac function was developed which used two navigators (one placed prior to the QRS, and another 500 ms after the QRS complex, after systole) to provide complete motion-compensated assessment of systole, without loss of end-diastole. Eleven subjects were studied. Results The 2D FB method provided results visually and quantitatively similar to the 2D breath-hold (BH) methods. Comparison of volumes measured with the free-breathing to those measured by standard 2D BH cine resulted in mean bias ± 2 standard deviations of 1.0 ml ± 13.7 ml, 1.1 ml ± 7.6 ml, 3.0 g ± 18.8 g, and 0.3 %± 2.5%, for end-diastolic volume, end-systolic volume, and left-ventricular mass, and ejection fraction, respectively. Slice misregistration was identified in 4 (36%) of the BH studies, but none (0%) of the FB studies. In subjects with slice misregistration, there was greater discordance in LV volume measurements (P<0.05 for end-diastolic mass). Conclusion The free-breathing cine acquisition provided results qualitatively and quantitatively similar to 2D breath-hold methods with improved slice registration. PMID:18777547

  18. 2D free-breathing dual navigator-gated cardiac function validated against the 2D breath-hold acquisition.

    PubMed

    Peters, Dana C; Nezafat, Reza; Eggers, Holger; Stehning, Christian; Manning, Warren J

    2008-09-01

    To develop and validate a free-breathing cardiac cine acquisition, with potential to simplify cardiac MR studies, provide registered slices, and increase spatial resolution. A 2D free-breathing (FB) navigator-gated cine radial acquisition for cardiac function was developed that used two navigators (one placed prior to the QRS, and another 500 msec after the QRS complex, after systole) to provide complete motion-compensated assessment of systole, without loss of end-diastole. Eleven subjects were studied. The 2D FB method provided results visually and quantitatively similar to the 2D breath-hold (BH) methods. Comparison of volumes measured with FB to those measured by standard 2D BH cine resulted in mean bias+/-2 standard deviations of 1.0 mL+/-13.7 mL, 1.1 mL+/-7.6 mL, 3.0 g+/-18.8 g, and 0.3%+/-2.5%, for end-diastolic volume, end-systolic volume, left ventricular (LV) mass, and ejection fraction, respectively. Slice misregistration was identified in four (36%) of the BH studies, but none (0%) of the FB studies. In subjects with slice misregistration, there was greater discordance in LV volume measurements (P<0.05 for end-diastolic mass). The FB cine acquisition provided results qualitatively and quantitatively similar to 2D BH methods with improved slice registration. Copyright (c) 2008 Wiley-Liss, Inc.

  19. Full-Thickness Excision versus Shaving by Laparoscopy for Intestinal Deep Infiltrating Endometriosis: Rationale and Potential Treatment Options

    PubMed Central

    Trovato, Maria Antonietta; Palmara, Vittorio Italo; Rapisarda, Agnese Maria Chiara; Sturlese, Emanuele; De Dominici, Rosanna; Alecci, Stefano; D'Amico, Paolo; Triolo, Onofrio

    2016-01-01

    Endometriosis is defined as the presence of endometrial mucosa (glands and stroma) abnormally implanted in locations other than the uterine cavity. Deep infiltrating endometriosis (DIE) is considered the most aggressive presentation of the disease, penetrating more than 5 mm in affected tissues, and it is reported in approximately 20% of all women with endometriosis. DIE can cause a complete distortion of the pelvic anatomy and it mainly involves uterosacral ligaments, bladder, rectovaginal septum, rectum, and rectosigmoid colon. This review describes the state of the art in laparoscopic approach for DIE with a special interest in intestinal involvement, according to recent literature findings. Our attention has been focused particularly on full-thickness excision versus shaving technique in deep endometriosis intestinal involvement. Particularly, the aim of this paper is clarifying from the clinical and methodological points of view the best surgical treatment of deep intestinal endometriosis, since there is no standard of care in the literature and in different surgical settings. Indeed, this review tries to suggest when it is advisable to manage the full-thickness excision or the shaving technique, also analyzing perioperative management, main complications, and surgical outcomes. PMID:27579309

  20. Measurement of astrophysical S factors and electron screening potentials for d( d, n)3He reaction In ZrD2, TiD2, D2O, and CD2 targets in the ultralow energy region using plasma accelerators

    NASA Astrophysics Data System (ADS)

    Bystritsky, V. M.; Bystritskii, Vit. M.; Dudkin, G. N.; Filipowicz, M.; Gazi, S.; Huran, J.; Kobzev, A. P.; Mesyats, G. A.; Nechaev, B. A.; Padalko, V. N.; Parzhitskii, S. S.; Pen'kov, F. M.; Philippov, A. V.; Kaminskii, V. L.; Tuleushev, Yu. Zh.; Wozniak, J.

    2012-01-01

    The paper is devoted to study electron screening effect influence on the rate of d( d, n)3He reaction in the ultralow deuteron collision energy range in the deuterated polyethylene (CD2), frozen heavy water (D2O) and deuterated metals (ZrD2 and TiD2). The ZrD2 and TiD2 targets were fabricated via magnetron sputtering of titanium and zirconium in gas (deuterium) environment. The experiments have been carried out using high-current plasma pulsed accelerator with forming of inverse Z pinch (HCEIRAS, Russia) and pulsed Hall plasma accelerator (NPI at TPU, Russia). The detection of neutrons with energy of 2.5MeV from dd reaction was done with plastic scintillation spectrometers. As a result of the experiments the energy dependences of astrophysical S factor for the dd reaction in the deuteron collision energy range of 2-7 keV and the values of the electron screening potential U e of interacting deuterons have been measured for the indicated above target: U e (CD2) ⩽ 40 eV; U e (D2O) ⩽ 26 eV; U e (ZrD2) = 157 ± 43 eV; U e (TiD2) = 125±34 eV. The value of astrophysical S factor, corresponding to the deuteron collision energy equal to zero, in the experiments with D2O target is found: S b (0) = 58.6 ± 3.6 keV b. The paper compares our results with other available published experimental and calculated data.

  1. Ab initio modeling of 2D layered organohalide lead perovskites

    NASA Astrophysics Data System (ADS)

    Fraccarollo, Alberto; Cantatore, Valentina; Boschetto, Gabriele; Marchese, Leonardo; Cossi, Maurizio

    2016-04-01

    A number of 2D layered perovskites A2PbI4 and BPbI4, with A and B mono- and divalent ammonium and imidazolium cations, have been modeled with different theoretical methods. The periodic structures have been optimized (both in monoclinic and in triclinic systems, corresponding to eclipsed and staggered arrangements of the inorganic layers) at the DFT level, with hybrid functionals, Gaussian-type orbitals and dispersion energy corrections. With the same methods, the various contributions to the solid stabilization energy have been discussed, separating electrostatic and dispersion energies, organic-organic intralayer interactions and H-bonding effects, when applicable. Then the electronic band gaps have been computed with plane waves, at the DFT level with scalar and full relativistic potentials, and including the correlation energy through the GW approximation. Spin orbit coupling and GW effects have been combined in an additive scheme, validated by comparing the computed gap with well known experimental and theoretical results for a model system. Finally, various contributions to the computed band gaps have been discussed on some of the studied systems, by varying some geometrical parameters and by substituting one cation in another's place.

  2. Potential of Full Waveform Airborne Laser Scanning Data for Urban Area Classification - Transfer of Classification Approaches Between Missions

    NASA Astrophysics Data System (ADS)

    Tran, G.; Nguyen, D.; Milenkovic, M.; Pfeifer, N.

    2015-04-01

    Full-waveform (FWF) LiDAR (Light Detection and Ranging) systems have their advantage in recording the entire backscattered signal of each emitted laser pulse compared to conventional airborne discrete-return laser scanner systems. The FWF systems can provide point clouds which contain extra attributes like amplitude and echo width, etc. In this study, a FWF data collected in 2010 for Eisenstadt, a city in the eastern part of Austria was used to classify four main classes: buildings, trees, waterbody and ground by employing a decision tree. Point density, echo ratio, echo width, normalised digital surface model and point cloud roughness are the main inputs for classification. The accuracy of the final results, correctness and completeness measures, were assessed by comparison of the classified output to a knowledge-based labelling of the points. Completeness and correctness between 90% and 97% was reached, depending on the class. While such results and methods were presented before, we are investigating additionally the transferability of the classification method (features, thresholds ...) to another urban FWF lidar point cloud. Our conclusions are that from the features used, only echo width requires new thresholds. A data-driven adaptation of thresholds is suggested.

  3. Mapping of chimpanzee full-length cDNAs onto the human genome unveils large potential divergence of the transcriptome.

    PubMed

    Sakate, Ryuichi; Suto, Yumiko; Imanishi, Tadashi; Tanoue, Tetsuya; Hida, Munetomo; Hayasaka, Ikuo; Kusuda, Jun; Gojobori, Takashi; Hashimoto, Katsuyuki; Hirai, Momoki

    2007-09-01

    The genetic basis of the phenotypic difference between human and chimpanzee is one of the most actively pursued issues in current genomics. Although the genomic divergence between the two species has been described, the transcriptomic divergence has not been well documented. Thus, we newly sequenced and analyzed chimpanzee full-length cDNAs (FLcDNAs) representing 87 protein-coding genes. The number of nucleotide substitutions and sites of insertions/deletions (indels) was counted as a measure of sequence divergence between the chimpanzee FLcDNAs and the human genome onto which the FLcDNAs were mapped. Difference in transcription start/termination sites (TSSs/TTSs) and alternative splicing (AS) exons was also counted as a measure of structural divergence between the chimpanzee FLcDNAs and their orthologous human transcripts (NCBI RefSeq). As a result, we found that transposons (Alu) and repetitive segments caused large indels, which strikingly increased the average amount of sequence divergence up to more than 2% in the 3'-UTRs. Moreover, 20 out of the 87 transcripts contained more than 10% structural divergence in length. In particular, two-thirds of the structural divergence was found in the 3'-UTRs, and variable transcription start sites were conspicuous in the 5'-UTRs. As both transcriptional and translational efficiency were supposed to be related to 5'- and 3'-UTR sequences, these results lead to the idea that the difference in gene regulation can be a major cause of the difference in phenotype between human and chimpanzee.

  4. 2D molybdenum disulphide (2D-MoS2) modified electrodes explored towards the oxygen reduction reaction.

    PubMed

    Rowley-Neale, Samuel J; Fearn, Jamie M; Brownson, Dale A C; Smith, Graham C; Ji, Xiaobo; Banks, Craig E

    2016-08-21

    Two-dimensional molybdenum disulphide nanosheets (2D-MoS2) have proven to be an effective electrocatalyst, with particular attention being focused on their use towards increasing the efficiency of the reactions associated with hydrogen fuel cells. Whilst the majority of research has focused on the Hydrogen Evolution Reaction (HER), herein we explore the use of 2D-MoS2 as a potential electrocatalyst for the much less researched Oxygen Reduction Reaction (ORR). We stray from literature conventions and perform experiments in 0.1 M H2SO4 acidic electrolyte for the first time, evaluating the electrochemical performance of the ORR with 2D-MoS2 electrically wired/immobilised upon several carbon based electrodes (namely; Boron Doped Diamond (BDD), Edge Plane Pyrolytic Graphite (EPPG), Glassy Carbon (GC) and Screen-Printed Electrodes (SPE)) whilst exploring a range of 2D-MoS2 coverages/masses. Consequently, the findings of this study are highly applicable to real world fuel cell applications. We show that significant improvements in ORR activity can be achieved through the careful selection of the underlying/supporting carbon materials that electrically wire the 2D-MoS2 and utilisation of an optimal mass of 2D-MoS2. The ORR onset is observed to be reduced to ca. +0.10 V for EPPG, GC and SPEs at 2D-MoS2 (1524 ng cm(-2) modification), which is far closer to Pt at +0.46 V compared to bare/unmodified EPPG, GC and SPE counterparts. This report is the first to demonstrate such beneficial electrochemical responses in acidic conditions using a 2D-MoS2 based electrocatalyst material on a carbon-based substrate (SPEs in this case). Investigation of the beneficial reaction mechanism reveals the ORR to occur via a 4 electron process in specific conditions; elsewhere a 2 electron process is observed. This work offers valuable insights for those wishing to design, fabricate and/or electrochemically test 2D-nanosheet materials towards the ORR.

  5. A novel improved method for analysis of 2D diffusion relaxation data—2D PARAFAC-Laplace decomposition

    NASA Astrophysics Data System (ADS)

    Tønning, Erik; Polders, Daniel; Callaghan, Paul T.; Engelsen, Søren B.

    2007-09-01

    This paper demonstrates how the multi-linear PARAFAC model can with advantage be used to decompose 2D diffusion-relaxation correlation NMR spectra prior to 2D-Laplace inversion to the T2- D domain. The decomposition is advantageous for better interpretation of the complex correlation maps as well as for the quantification of extracted T2- D components. To demonstrate the new method seventeen mixtures of wheat flour, starch, gluten, oil and water were prepared and measured with a 300 MHz nuclear magnetic resonance (NMR) spectrometer using a pulsed gradient stimulated echo (PGSTE) pulse sequence followed by a Carr-Purcell-Meiboom-Gill (CPMG) pulse echo train. By varying the gradient strength, 2D diffusion-relaxation data were recorded for each sample. From these double exponentially decaying relaxation data the PARAFAC algorithm extracted two unique diffusion-relaxation components, explaining 99.8% of the variation in the data set. These two components were subsequently transformed to the T2- D domain using 2D-inverse Laplace transformation and quantitatively assigned to the oil and water components of the samples. The oil component was one distinct distribution with peak intensity at D = 3 × 10 -12 m 2 s -1 and T2 = 180 ms. The water component consisted of two broad populations of water molecules with diffusion coefficients and relaxation times centered around correlation pairs: D = 10 -9 m 2 s -1, T2 = 10 ms and D = 3 × 10 -13 m 2 s -1, T2 = 13 ms. Small spurious peaks observed in the inverse Laplace transformation of original complex data were effectively filtered by the PARAFAC decomposition and thus considered artefacts from the complex Laplace transformation. The oil-to-water ratio determined by PARAFAC followed by 2D-Laplace inversion was perfectly correlated with known oil-to-water ratio of the samples. The new method of using PARAFAC prior to the 2D-Laplace inversion proved to have superior potential in analysis of diffusion-relaxation spectra, as it

  6. 2D microwave imaging reflectometer electronics

    SciTech Connect

    Spear, A. G.; Domier, C. W. Hu, X.; Muscatello, C. M.; Ren, X.; Luhmann, N. C.; Tobias, B. J.

    2014-11-15

    A 2D microwave imaging reflectometer system has been developed to visualize electron density fluctuations on the DIII-D tokamak. Simultaneously illuminated at four probe frequencies, large aperture optics image reflections from four density-dependent cutoff surfaces in the plasma over an extended region of the DIII-D plasma. Localized density fluctuations in the vicinity of the plasma cutoff surfaces modulate the plasma reflections, yielding a 2D image of electron density fluctuations. Details are presented of the receiver down conversion electronics that generate the in-phase (I) and quadrature (Q) reflectometer signals from which 2D density fluctuation data are obtained. Also presented are details on the control system and backplane used to manage the electronics as well as an introduction to the computer based control program.

  7. Large Area Synthesis of 2D Materials

    NASA Astrophysics Data System (ADS)

    Vogel, Eric

    Transition metal dichalcogenides (TMDs) have generated significant interest for numerous applications including sensors, flexible electronics, heterostructures and optoelectronics due to their interesting, thickness-dependent properties. Despite recent progress, the synthesis of high-quality and highly uniform TMDs on a large scale is still a challenge. In this talk, synthesis routes for WSe2 and MoS2 that achieve monolayer thickness uniformity across large area substrates with electrical properties equivalent to geological crystals will be described. Controlled doping of 2D semiconductors is also critically required. However, methods established for conventional semiconductors, such as ion implantation, are not easily applicable to 2D materials because of their atomically thin structure. Redox-active molecular dopants will be demonstrated which provide large changes in carrier density and workfunction through the choice of dopant, treatment time, and the solution concentration. Finally, several applications of these large-area, uniform 2D materials will be described including heterostructures, biosensors and strain sensors.

  8. 2D microwave imaging reflectometer electronics.

    PubMed

    Spear, A G; Domier, C W; Hu, X; Muscatello, C M; Ren, X; Tobias, B J; Luhmann, N C

    2014-11-01

    A 2D microwave imaging reflectometer system has been developed to visualize electron density fluctuations on the DIII-D tokamak. Simultaneously illuminated at four probe frequencies, large aperture optics image reflections from four density-dependent cutoff surfaces in the plasma over an extended region of the DIII-D plasma. Localized density fluctuations in the vicinity of the plasma cutoff surfaces modulate the plasma reflections, yielding a 2D image of electron density fluctuations. Details are presented of the receiver down conversion electronics that generate the in-phase (I) and quadrature (Q) reflectometer signals from which 2D density fluctuation data are obtained. Also presented are details on the control system and backplane used to manage the electronics as well as an introduction to the computer based control program.

  9. 'Learn the signs. Act early': a campaign to help every child reach his or her full potential.

    PubMed

    Daniel, K L; Prue, C; Taylor, M K; Thomas, J; Scales, M

    2009-09-01

    To examine the application of a social marketing approach to increase the early identification and treatment of autism and other developmental disorders. The intervention used formative research, behaviour change theory and traditional social marketing techniques to develop a campaign targeting parents, healthcare professionals and early educators to increase awareness of autism and other developmental delays, and to prompt action if a developmental delay was suspected. Using social marketing principles, the Centers for Disease Control and Prevention applied baseline research with the target audiences to understand the barriers and motivators to behaviour change, which included a lack of knowledge and resources (barriers), along with a willingness to learn and do more (motivators). Focus group testing of potential campaign concepts led to one particular approach and accompanying images, which together increased perceived severity of the problem and encouraged taking action. The audience research also helped to shape the marketing mix (product, price, place and promotion). Three-year follow-up research in this case study indicates a significant change in parent target behaviours, particularly among parents aware of the campaign, and substantially more healthcare professionals believe that they have the resources to educate parents about monitoring their child's cognitive, social and physical development. Qualitative results from early educators and childcare professional associations have been positive about products developed for daycare settings. The application of social marketing principles, behavior change theory and audience research was an effective approach to changing behaviours in this case. Understanding what the target audiences want and need, looking beyond parents to engage healthcare professionals and early educators, and engaging many strategic partners to extend the reach of the message helped campaign planners to develop a campaign that resonated

  10. 2D Distributed Sensing Via TDR

    DTIC Science & Technology

    2007-11-02

    plate VEGF CompositeSensor Experimental Setup Air 279 mm 61 78 VARTM profile: slope RTM profile: rectangle 22 1 Jul 2003© 2003 University of Delaware...2003 University of Delaware All rights reserved Vision: Non-contact 2D sensing ü VARTM setup constructed within TL can be sensed by its EM field: 2D...300.0 mm/ns. 1 2 1 Jul 2003© 2003 University of Delaware All rights reserved Model Validation “ RTM Flow” TDR Response to 139 mm VEGC

  11. Inkjet printing of 2D layered materials.

    PubMed

    Li, Jiantong; Lemme, Max C; Östling, Mikael

    2014-11-10

    Inkjet printing of 2D layered materials, such as graphene and MoS2, has attracted great interests for emerging electronics. However, incompatible rheology, low concentration, severe aggregation and toxicity of solvents constitute critical challenges which hamper the manufacturing efficiency and product quality. Here, we introduce a simple and general technology concept (distillation-assisted solvent exchange) to efficiently overcome these challenges. By implementing the concept, we have demonstrated excellent jetting performance, ideal printing patterns and a variety of promising applications for inkjet printing of 2D layered materials.

  12. Half-metallicity in 2D organometallic honeycomb frameworks

    NASA Astrophysics Data System (ADS)

    Sun, Hao; Li, Bin; Zhao, Jin

    2016-10-01

    Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d-p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule—CN—noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology.

  13. Half-metallicity in 2D organometallic honeycomb frameworks.

    PubMed

    Sun, Hao; Li, Bin; Zhao, Jin

    2016-10-26

    Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d-p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule-CN-noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology.

  14. The basics of 2D DIGE.

    PubMed

    Beckett, Phil

    2012-01-01

    The technique of two-dimensional (2D) gel electrophoresis is a powerful tool for separating complex mixtures of proteins, but since its inception in the mid 1970s, it acquired the stigma of being a very difficult application to master and was generally used to its best effect by experts. The introduction of commercially available immobilized pH gradients in the early 1990s provided enhanced reproducibility and easier protocols, leading to a pronounced increase in popularity of the technique. However gel-to-gel variation was still difficult to control without the use of technical replicates. In the mid 1990s (at the same time as the birth of "proteomics"), the concept of multiplexing fluorescently labeled proteins for 2D gel separation was realized by Jon Minden's group and has led to the ability to design experiments to virtually eliminate gel-to-gel variation, resulting in biological replicates being used for statistical analysis with the ability to detect very small changes in relative protein abundance. This technology is referred to as 2D difference gel electrophoresis (2D DIGE).

  15. 2D FEM Heat Transfer & E&M Field Code

    SciTech Connect

    1992-04-02

    TOPAZ and TOPAZ2D are two-dimensional implicit finite element computer codes for heat transfer analysis. TOPAZ2D can also be used to solve electrostatic and magnetostatic problems. The programs solve for the steady-state or transient temperature or electrostatic and magnetostatic potential field on two-dimensional planar or axisymmetric geometries. Material properties may be temperature or potential-dependent and either isotropic or orthotropic. A variety of time and temperature-dependent boundary conditions can be specified including temperature, flux, convection, and radiation. By implementing the user subroutine feature, users can model chemical reaction kinetics and allow for any type of functional representation of boundary conditions and internal heat generation. The programs can solve problems of diffuse and specular band radiation in an enclosure coupled with conduction in the material surrounding the enclosure. Additional features include thermal contact resistance across an interface, bulk fluids, phase change, and energy balances.

  16. Optimal light harvesting in 2D semiconductor heterostructures

    NASA Astrophysics Data System (ADS)

    Chen, Zhesheng; Biscaras, Johan; Shukla, Abhay

    2017-06-01

    Optoelectronics with two dimensional (2D) heterostructures combining transition metal dichalcogenides (TMDCs) and other semiconductors in hybrid stacks is potentially promising because of the possibility of fabricating devices with high efficiency and new properties. Ultrafast charge transfer across the interface and long lifetime of carriers makes the vertical geometry attractive with respect to traditional bulk heterostructures. In such ultrathin structures, the multiple boundaries and the thickness of each material play a key role in the interaction of light with the device and can strongly influence the device performance. In this article we study light harvesting in 2D InSe/MoS2 semiconductor heterostructures by measuring Raman enhancement or attenuation as a function of layer thicknesses. Measurements are precisely reproduced by the calculation of the light emission, and the field distribution inside the heterostructure. Optimizing layer thickness and material interfaces has a significant effect on the light distribution in such 2D heterostructures with layer thickness in the region of a few tens of nanometers, providing a means to enhance the performance of emerging 2D semiconductor-heterostructure optoelectronics.

  17. Electron hopping transport in 2D zinc oxide nanoflakes

    NASA Astrophysics Data System (ADS)

    Jian, Dunliang; Lai, Jian-Jhong; Lin, Yen-Fu; Zhai, Jianpang; Li, Irene Ling; Tian, Feng; Wang, Shulin; Hua, Ping; Ku, Ming-Ming; Jian, Wen-Bin; Ruan, Shuangchen; Tang, Zikang

    2017-06-01

    A sequential hydrothermal process was used to synthesize ZnO nanostructures on Si substrates. The synthesized ZnO nanostructures were inspected and presented a morphology of 2D structures, named nanoflakes. These ZnO nanoflakes had a thickness of tens of nanometers. An energy dispersive x-ray spectrum revealed their composition of only Zn and O elements. In addition, its crystalline structure was investigated by high-resolution transmission electron microscopy. The nanoflakes were then dispersed for another morphology measurement using atomic force microscopy and their average thickness was determined. The dispersed nanoflakes were further contacted with metal electrodes for electron transport measurements. Through the analysis of temperature-dependent resistivity, it was confirmed that the electron transport in such ZnO nanoflakes agrees well with the theory of Mott’s 2D variable range hopping. The nature of the 2D electron system in the ZnO nanoflakes points to potential applications of this 2D semiconductor as a new channel material for electronics.

  18. Melting of Boltzmann particles in different 2D trapping potential

    NASA Astrophysics Data System (ADS)

    Bhattacharya, Dyuti; Filinov, Alexei; Ghosal, Amit; Bonitz, Michael

    2015-03-01

    We analyze the quantum melting of two dimensional Wigner solid in several confined geometries and compare them with corresponding thermal melting in a purely classical system. Our results show that the geometry play little role in deciding the crossover quantum parameter nX, as the effects from boundary is well screened by the quantum zero point motion. The unique phase diagram in the plane of thermal and quantum fluctuations determined from independent melting criteria separates out the Wigner molecule ``phase'' from the classical and quantum ``liquids''. An intriguing signature of weakening liquidity with increasing temperature T have been found in the extreme quantum regime (n). This crossover is associated with production of defects, just like in case of thermal melting, though the role of them in determining the mechanism of the crossover appears different. Our study will help comprehending melting in a variety of experimental realization of confined system - from quantum dots to complex plasma.

  19. Krüppel-like factor 9 promotes hepatic cytochrome P450 2D6 expression during pregnancy in CYP2D6-humanized mice.

    PubMed

    Koh, Kwi Hye; Pan, Xian; Zhang, Wei; McLachlan, Alan; Urrutia, Raul; Jeong, Hyunyoung

    2014-12-01

    Cytochrome P450 2D6 (CYP2D6), a major drug-metabolizing enzyme, is responsible for metabolism of approximately 25% of marketed drugs. Clinical evidence indicates that metabolism of CYP2D6 substrates is increased during pregnancy, but the underlying mechanisms remain unclear. To identify transcription factors potentially responsible for CYP2D6 induction during pregnancy, a panel of genes differentially expressed in the livers of pregnant versus nonpregnant CYP2D6-humanized (tg-CYP2D6) mice was compiled via microarray experiments followed by real-time quantitative reverse-transcription polymerase chain reaction(qRT-PCR) verification. As a result, seven transcription factors-activating transcription factor 5 (ATF5), early growth response 1 (EGR1), forkhead box protein A3 (FOXA3), JUNB, Krüppel-like factor 9 (KLF9), KLF10, and REV-ERBα-were found to be up-regulated in liver during pregnancy. Results from transient transfection and promoter reporter gene assays indicate that KLF9 itself is a weak transactivator of CYP2D6 promoter but significantly enhances CYP2D6 promoter transactivation by hepatocyte nuclear factor 4 (HNF4α), a known transcriptional activator of CYP2D6 expression. The results from deletion and mutation analysis of CYP2D6 promoter activity identified a KLF9 putative binding motif at -22/-14 region to be critical in the potentiation of HNF4α-induced transactivation of CYP2D6. Electrophoretic mobility shift assays revealed a direct binding of KLF9 to the putative KLF binding motif. Results from chromatin immunoprecipitation assay showed increased recruitment of KLF9 to CYP2D6 promoter in the livers of tg-CYP2D6 mice during pregnancy. Taken together, our data suggest that increased KLF9 expression is in part responsible for CYP2D6 induction during pregnancy via the potentiation of HNF4α transactivation of CYP2D6.

  20. Numerical 2D-modeling of multiroll leveling

    NASA Astrophysics Data System (ADS)

    Mathieu, N.; Potier-Ferry, M.; Zahrouni, H.

    2016-10-01

    Multiroll leveling is a forming process used in the metals industries (aluminum, steel, …) in order to correct flatness defects and minimize residual stresses in strips thanks to alternating bending. This work proposes a Finite Element 2D model to simulate the metal sheet conveying through the machine. Obtained results (plastic strain and residual stress distributions through thickness) are analysed. Strip deformation, after elastic springback and potential buckling, is also predicted (residual curvatures).

  1. Terahertz detection using mechanical resonators based on 2D materials

    NASA Astrophysics Data System (ADS)

    Hassel, Juha; Oksanen, Mika; Elo, Teemu; Seppä, Heikki; Hakonen, Pertti J.

    2017-06-01

    We have investigated a THz detection scheme based on mixing of electrical signals in a voltage-dependent capacitance made out of suspended graphene. We have analyzed both coherent and incoherent detection regimes and compared their performance with the state of the art. Using a high-amplitude local oscillator, we anticipate potential for quantum limited detection in the coherent mode. The sensitivity stems from the extraordinary mechanical and electrical properties of atomically thin graphene or graphene-related 2D materials.

  2. NASA High-Speed 2D Photogrammetric Measurement System

    NASA Technical Reports Server (NTRS)

    Dismond, Harriett R.

    2012-01-01

    The object of this report is to provide users of the NASA high-speed 2D photogrammetric measurement system with procedures required to obtain drop-model trajectory and impact data for full-scale and sub-scale models. This guide focuses on use of the system for vertical drop testing at the NASA Langley Landing and Impact Research (LandIR) Facility.

  3. 2D molybdenum disulphide (2D-MoS2) modified electrodes explored towards the oxygen reduction reaction

    NASA Astrophysics Data System (ADS)

    Rowley-Neale, Samuel J.; Fearn, Jamie M.; Brownson, Dale A. C.; Smith, Graham C.; Ji, Xiaobo; Banks, Craig E.

    2016-08-01

    Two-dimensional molybdenum disulphide nanosheets (2D-MoS2) have proven to be an effective electrocatalyst, with particular attention being focused on their use towards increasing the efficiency of the reactions associated with hydrogen fuel cells. Whilst the majority of research has focused on the Hydrogen Evolution Reaction (HER), herein we explore the use of 2D-MoS2 as a potential electrocatalyst for the much less researched Oxygen Reduction Reaction (ORR). We stray from literature conventions and perform experiments in 0.1 M H2SO4 acidic electrolyte for the first time, evaluating the electrochemical performance of the ORR with 2D-MoS2 electrically wired/immobilised upon several carbon based electrodes (namely; Boron Doped Diamond (BDD), Edge Plane Pyrolytic Graphite (EPPG), Glassy Carbon (GC) and Screen-Printed Electrodes (SPE)) whilst exploring a range of 2D-MoS2 coverages/masses. Consequently, the findings of this study are highly applicable to real world fuel cell applications. We show that significant improvements in ORR activity can be achieved through the careful selection of the underlying/supporting carbon materials that electrically wire the 2D-MoS2 and utilisation of an optimal mass of 2D-MoS2. The ORR onset is observed to be reduced to ca. +0.10 V for EPPG, GC and SPEs at 2D-MoS2 (1524 ng cm-2 modification), which is far closer to Pt at +0.46 V compared to bare/unmodified EPPG, GC and SPE counterparts. This report is the first to demonstrate such beneficial electrochemical responses in acidic conditions using a 2D-MoS2 based electrocatalyst material on a carbon-based substrate (SPEs in this case). Investigation of the beneficial reaction mechanism reveals the ORR to occur via a 4 electron process in specific conditions; elsewhere a 2 electron process is observed. This work offers valuable insights for those wishing to design, fabricate and/or electrochemically test 2D-nanosheet materials towards the ORR.Two-dimensional molybdenum disulphide nanosheets

  4. Scanning-mode 2D acoustic radiation force impulse (s2D-ARFI) imaging based on GPU acceleration.

    PubMed

    Wang, Congzhi; Zeng, Bo; Qiu, Weibao; Zheng, Hairong

    2014-01-01

    Acoustic radiation force impulse (ARFI) technique is a quantitative method for tissue stiffness assessment. It has been proved to be less operator dependent than the quasi-static elastography, and has more simple hardware architecture than the supersonic shearwave imaging (SSI) technique, which make it easier to be miniaturized for some special clinical applications. However, unlike the SSI, ARFI cannot provide real-time 2D images of tissue stiffness distribution mainly due to its data-intensive and time-consuming algorithms. In this study, the algorithms of ARFI were modified and improved to fit for the parallel computation on graphics processing unit (GPU), and the quasi-real-time scanning-mode 2D ARFI images (s2D-ARFI) were implemented on a self-developed compact system. High ratio of the time consumptions between the algorithms using CPU and using GPU has been verified, and it was also proved that there was no distinct difference between the stiffness images obtained by these two methods. The s2D-ARFI provides us an additional choice for quantitatively imaging the tissue stiffness, and has a potential to be miniaturized and used in the emergency treatments in field first-aid and the donor evaluation for organ transplantation.

  5. A scanning-mode 2D shear wave imaging (s2D-SWI) system for ultrasound elastography.

    PubMed

    Qiu, Weibao; Wang, Congzhi; Li, Yongchuan; Zhou, Juan; Yang, Ge; Xiao, Yang; Feng, Ge; Jin, Qiaofeng; Mu, Peitian; Qian, Ming; Zheng, Hairong

    2015-09-01

    Ultrasound elastography is widely used for the non-invasive measurement of tissue elasticity properties. Shear wave imaging (SWI) is a quantitative method for assessing tissue stiffness. SWI has been demonstrated to be less operator dependent than quasi-static elastography, and has the ability to acquire quantitative elasticity information in contrast with acoustic radiation force impulse (ARFI) imaging. However, traditional SWI implementations cannot acquire two dimensional (2D) quantitative images of the tissue elasticity distribution. This study proposes and evaluates a scanning-mode 2D SWI (s2D-SWI) system. The hardware and image processing algorithms are presented in detail. Programmable devices are used to support flexible control of the system and the image processing algorithms. An analytic signal based cross-correlation method and a Radon transformation based shear wave speed determination method are proposed, which can be implemented using parallel computation. Imaging of tissue mimicking phantoms, and in vitro, and in vivo imaging test are conducted to demonstrate the performance of the proposed system. The s2D-SWI system represents a new choice for the quantitative mapping of tissue elasticity, and has great potential for implementation in commercial ultrasound scanners.

  6. 2-D linear motion system. Innovative technology summary report

    SciTech Connect

    1998-11-01

    The US Department of Energy's (DOE's) nuclear facility decontamination and decommissioning (D and D) program requires buildings to be decontaminated, decommissioned, and surveyed for radiological contamination in an expeditious and cost-effective manner. Simultaneously, the health and safety of personnel involved in the D and D activities is of primary concern. D and D workers must perform duties high off the ground, requiring the use of manlifts or scaffolding, often, in radiologically or chemically contaminated areas or in areas with limited access. Survey and decontamination instruments that are used are sometimes heavy or awkward to use, particularly when the worker is operating from a manlift or scaffolding. Finding alternative methods of performing such work on manlifts or scaffolding is important. The 2-D Linear Motion System (2-D LMS), also known as the Wall Walker{trademark}, is designed to remotely position tools and instruments on walls for use in such activities as radiation surveys, decontamination, and painting. Traditional (baseline) methods for operating equipment for these tasks require workers to perform duties on elevated platforms, sometimes several meters above the ground surface and near potential sources of contamination. The Wall Walker 2-D LMS significantly improves health and safety conditions by facilitating remote operation of equipment. The Wall Walker 2-D LMS performed well in a demonstration of its precision, accuracy, maneuverability, payload capacity, and ease of use. Thus, this innovative technology is demonstrated to be a viable alternative to standard methods of performing work on large, high walls, especially those that have potential contamination concerns. The Wall Walker was used to perform a final release radiological survey on over 167 m{sup 2} of walls. In this application, surveying using a traditional (baseline) method that employs an aerial lift for manual access was 64% of the total cost of the improved technology

  7. Compatible embedding for 2D shape animation.

    PubMed

    Baxter, William V; Barla, Pascal; Anjyo, Ken-Ichi

    2009-01-01

    We present new algorithms for the compatible embedding of 2D shapes. Such embeddings offer a convenient way to interpolate shapes having complex, detailed features. Compared to existing techniques, our approach requires less user input, and is faster, more robust, and simpler to implement, making it ideal for interactive use in practical applications. Our new approach consists of three parts. First, our boundary matching algorithm locates salient features using the perceptually motivated principles of scale-space and uses these as automatic correspondences to guide an elastic curve matching algorithm. Second, we simplify boundaries while maintaining their parametric correspondence and the embedding of the original shapes. Finally, we extend the mapping to shapes' interiors via a new compatible triangulation algorithm. The combination of our algorithms allows us to demonstrate 2D shape interpolation with instant feedback. The proposed algorithms exhibit a combination of simplicity, speed, and accuracy that has not been achieved in previous work.

  8. Stochastic Inversion of 2D Magnetotelluric Data

    SciTech Connect

    Chen, Jinsong

    2010-07-01

    The algorithm is developed to invert 2D magnetotelluric (MT) data based on sharp boundary parametrization using a Bayesian framework. Within the algorithm, we consider the locations and the resistivity of regions formed by the interfaces are as unknowns. We use a parallel, adaptive finite-element algorithm to forward simulate frequency-domain MT responses of 2D conductivity structure. Those unknown parameters are spatially correlated and are described by a geostatistical model. The joint posterior probability distribution function is explored by Markov Chain Monte Carlo (MCMC) sampling methods. The developed stochastic model is effective for estimating the interface locations and resistivity. Most importantly, it provides details uncertainty information on each unknown parameter. Hardware requirements: PC, Supercomputer, Multi-platform, Workstation; Software requirements C and Fortan; Operation Systems/version is Linux/Unix or Windows

  9. Static & Dynamic Response of 2D Solids

    SciTech Connect

    Lin, Jerry

    1996-07-15

    NIKE2D is an implicit finite-element code for analyzing the finite deformation, static and dynamic response of two-dimensional, axisymmetric, plane strain, and plane stress solids. The code is fully vectorized and available on several computing platforms. A number of material models are incorporated to simulate a wide range of material behavior including elasto-placicity, anisotropy, creep, thermal effects, and rate dependence. Slideline algorithms model gaps and sliding along material interfaces, including interface friction, penetration and single surface contact. Interactive-graphics and rezoning is included for analyses with large mesh distortions. In addition to quasi-Newton and arc-length procedures, adaptive algorithms can be defined to solve the implicit equations using the solution language ISLAND. Each of these capabilities and more make NIKE2D a robust analysis tool.

  10. Explicit 2-D Hydrodynamic FEM Program

    SciTech Connect

    Lin, Jerry

    1996-08-07

    DYNA2D* is a vectorized, explicit, two-dimensional, axisymmetric and plane strain finite element program for analyzing the large deformation dynamic and hydrodynamic response of inelastic solids. DYNA2D* contains 13 material models and 9 equations of state (EOS) to cover a wide range of material behavior. The material models implemented in all machine versions are: elastic, orthotropic elastic, kinematic/isotropic elastic plasticity, thermoelastoplastic, soil and crushable foam, linear viscoelastic, rubber, high explosive burn, isotropic elastic-plastic, temperature-dependent elastic-plastic. The isotropic and temperature-dependent elastic-plastic models determine only the deviatoric stresses. Pressure is determined by one of 9 equations of state including linear polynomial, JWL high explosive, Sack Tuesday high explosive, Gruneisen, ratio of polynomials, linear polynomial with energy deposition, ignition and growth of reaction in HE, tabulated compaction, and tabulated.

  11. 2D Metals by Repeated Size Reduction.

    PubMed

    Liu, Hanwen; Tang, Hao; Fang, Minghao; Si, Wenjie; Zhang, Qinghua; Huang, Zhaohui; Gu, Lin; Pan, Wei; Yao, Jie; Nan, Cewen; Wu, Hui

    2016-10-01

    A general and convenient strategy for manufacturing freestanding metal nanolayers is developed on large scale. By the simple process of repeatedly folding and calendering stacked metal sheets followed by chemical etching, free-standing 2D metal (e.g., Ag, Au, Fe, Cu, and Ni) nanosheets are obtained with thicknesses as small as 1 nm and with sizes of the order of several micrometers.

  12. Quasiparticle interference in unconventional 2D systems

    NASA Astrophysics Data System (ADS)

    Chen, Lan; Cheng, Peng; Wu, Kehui

    2017-03-01

    At present, research of 2D systems mainly focuses on two kinds of materials: graphene-like materials and transition-metal dichalcogenides (TMDs). Both of them host unconventional 2D electronic properties: pseudospin and the associated chirality of electrons in graphene-like materials, and spin-valley-coupled electronic structures in the TMDs. These exotic electronic properties have attracted tremendous interest for possible applications in nanodevices in the future. Investigation on the quasiparticle interference (QPI) in 2D systems is an effective way to uncover these properties. In this review, we will begin with a brief introduction to 2D systems, including their atomic structures and electronic bands. Then, we will discuss the formation of Friedel oscillation due to QPI in constant energy contours of electron bands, and show the basic concept of Fourier-transform scanning tunneling microscopy/spectroscopy (FT-STM/STS), which can resolve Friedel oscillation patterns in real space and consequently obtain the QPI patterns in reciprocal space. In the next two parts, we will summarize some pivotal results in the investigation of QPI in graphene and silicene, in which systems the low-energy quasiparticles are described by the massless Dirac equation. The FT-STM experiments show there are two different interference channels (intervalley and intravalley scattering) and backscattering suppression, which associate with the Dirac cones and the chirality of quasiparticles. The monolayer and bilayer graphene on different substrates (SiC and metal surfaces), and the monolayer and multilayer silicene on a Ag(1 1 1) surface will be addressed. The fifth part will introduce the FT-STM research on QPI in TMDs (monolayer and bilayer of WSe2), which allow us to infer the spin texture of both conduction and valence bands, and present spin-valley coupling by tracking allowed and forbidden scattering channels.

  13. Compact 2-D graphical representation of DNA

    NASA Astrophysics Data System (ADS)

    Randić, Milan; Vračko, Marjan; Zupan, Jure; Novič, Marjana

    2003-05-01

    We present a novel 2-D graphical representation for DNA sequences which has an important advantage over the existing graphical representations of DNA in being very compact. It is based on: (1) use of binary labels for the four nucleic acid bases, and (2) use of the 'worm' curve as template on which binary codes are placed. The approach is illustrated on DNA sequences of the first exon of human β-globin and gorilla β-globin.

  14. 2D materials: Graphene and others

    SciTech Connect

    Bansal, Suneev Anil Singh, Amrinder Pal; Kumar, Suresh

    2016-05-06

    Present report reviews the recent advancements in new atomically thick 2D materials. Materials covered in this review are Graphene, Silicene, Germanene, Boron Nitride (BN) and Transition metal chalcogenides (TMC). These materials show extraordinary mechanical, electronic and optical properties which make them suitable candidates for future applications. Apart from unique properties, tune-ability of highly desirable properties of these materials is also an important area to be emphasized on.

  15. 2dF mechanical engineering

    NASA Astrophysics Data System (ADS)

    Smith, Greg; Lankshear, Allan

    1998-07-01

    2dF is a multi-object instrument mounted at prime focus at the AAT capable of spectroscopic analysis of 400 objects in a single 2 degree field. It also prepares a second 2 degree 400 object field while the first field is being observed. At its heart is a high precision robotic positioner that places individual fiber end magnetic buttons on one of two field plates. The button gripper is carried on orthogonal gantries powered by linear synchronous motors and contains a TV camera which precisely locates backlit buttons to allow placement in user defined locations to 10 (mu) accuracy. Fiducial points on both plates can also be observed by the camera to allow repeated checks on positioning accuracy. Field plates rotate to follow apparent sky rotation. The spectrographs both analyze light from the 200 observing fibers each and back- illuminate the 400 fibers being re-positioned during the observing run. The 2dF fiber position and spectrograph system is a large and complex instrument located at the prime focus of the Anglo Australian Telescope. The mechanical design has departed somewhat from the earlier concepts of Gray et al, but still reflects the audacity of those first ideas. The positioner is capable of positioning 400 fibers on a field plate while another 400 fibers on another plate are observing at the focus of the telescope and feeding the twin spectrographs. When first proposed it must have seemed like ingenuity unfettered by caution. Yet now it works, and works wonderfully well. 2dF is a system which functions as the result of the combined and coordinated efforts of the astronomers, the mechanical designers and tradespeople, the electronic designers, the programmers, the support staff at the telescope, and the manufacturing subcontractors. The mechanical design of the 2dF positioner and spectrographs was carried out by the mechanical engineering staff of the AAO and the majority of the manufacture was carried out in the AAO workshops.

  16. Engineering light outcoupling in 2D materials.

    PubMed

    Lien, Der-Hsien; Kang, Jeong Seuk; Amani, Matin; Chen, Kevin; Tosun, Mahmut; Wang, Hsin-Ping; Roy, Tania; Eggleston, Michael S; Wu, Ming C; Dubey, Madan; Lee, Si-Chen; He, Jr-Hau; Javey, Ali

    2015-02-11

    When light is incident on 2D transition metal dichalcogenides (TMDCs), it engages in multiple reflections within underlying substrates, producing interferences that lead to enhancement or attenuation of the incoming and outgoing strength of light. Here, we report a simple method to engineer the light outcoupling in semiconducting TMDCs by modulating their dielectric surroundings. We show that by modulating the thicknesses of underlying substrates and capping layers, the interference caused by substrate can significantly enhance the light absorption and emission of WSe2, resulting in a ∼11 times increase in Raman signal and a ∼30 times increase in the photoluminescence (PL) intensity of WSe2. On the basis of the interference model, we also propose a strategy to control the photonic and optoelectronic properties of thin-layer WSe2. This work demonstrates the utilization of outcoupling engineering in 2D materials and offers a new route toward the realization of novel optoelectronic devices, such as 2D LEDs and solar cells.

  17. Irreversibility-inversions in 2D turbulence

    NASA Astrophysics Data System (ADS)

    Bragg, Andrew; de Lillo, Filippo; Boffetta, Guido

    2016-11-01

    We consider a recent theoretical prediction that for inertial particles in 2D turbulence, the nature of the irreversibility of their pair dispersion inverts when the particle inertia exceeds a certain value. In particular, when the particle Stokes number, St , is below a certain value, the forward-in-time (FIT) dispersion should be faster than the backward-in-time (BIT) dispersion, but for St above this value, this should invert so that BIT becomes faster than FIT dispersion. This non-trivial behavior arises because of the competition between two physically distinct irreversibility mechanisms that operate in different regimes of St . In 3D turbulence, both mechanisms act to produce faster BIT than FIT dispersion, but in 2D, the two mechanisms have opposite effects because of the inverse energy cascade in the turbulent velocity field. We supplement the qualitative argument given by Bragg et al. by deriving quantitative predictions of this effect in the short-time dispersion limit. These predictions are then confirmed by results of inertial particle dispersion in a direct numerical simulation of 2D turbulence.

  18. MAGNUM-2D computer code: user's guide

    SciTech Connect

    England, R.L.; Kline, N.W.; Ekblad, K.J.; Baca, R.G.

    1985-01-01

    Information relevant to the general use of the MAGNUM-2D computer code is presented. This computer code was developed for the purpose of modeling (i.e., simulating) the thermal and hydraulic conditions in the vicinity of a waste package emplaced in a deep geologic repository. The MAGNUM-2D computer computes (1) the temperature field surrounding the waste package as a function of the heat generation rate of the nuclear waste and thermal properties of the basalt and (2) the hydraulic head distribution and associated groundwater flow fields as a function of the temperature gradients and hydraulic properties of the basalt. MAGNUM-2D is a two-dimensional numerical model for transient or steady-state analysis of coupled heat transfer and groundwater flow in a fractured porous medium. The governing equations consist of a set of coupled, quasi-linear partial differential equations that are solved using a Galerkin finite-element technique. A Newton-Raphson algorithm is embedded in the Galerkin functional to formulate the problem in terms of the incremental changes in the dependent variables. Both triangular and quadrilateral finite elements are used to represent the continuum portions of the spatial domain. Line elements may be used to represent discrete conduits. 18 refs., 4 figs., 1 tab.

  19. Effects of magnetic impurities on transport in 2D topological insulators

    NASA Astrophysics Data System (ADS)

    Dang, Xiaoqian; Burton, J. D.; Tsymbal, Evgeny

    Understanding the transport properties of topological insulators could bring such materials from fundamental research to potential applications. Here we report on the theoretical investigations of the effects of magnetic impurities on transport properties of model two-dimensional (2D) topological insulators (TIs). We utilize the tight-binding form of the Bernevig-Hughes-Zhang model and investigate the transport properties by employing the Landauer-Büttiker formalism. We explore the current distribution in 2D TIs resulting from scattering by a magnetic impurity which breaks time-reversal symmetry. We find that a magnetic impurity could drive anti-resonant behavior of the conductance, as revealed from full backscattering of the electron current flowing at one of the edges of the TI. This phenomenon occurs due to spin-flip scattering when the Fermi energy matches the impurity state and the magnetic moment of the impurity is aligned along the TI edge. Additionally, we explore the effect of an external magnetic gate attached to the system and show that changing the magnetization orientation within the gate allows the control of conductance. This geometric setup could be realized experimentally providing the opportunity to tune transport properties of 2D TIs by a magnetic gate.

  20. 2D superconductivity by ionic gating

    NASA Astrophysics Data System (ADS)

    Iwasa, Yoshi

    2D superconductivity is attracting a renewed interest due to the discoveries of new highly crystalline 2D superconductors in the past decade. Superconductivity at the oxide interfaces triggered by LaAlO3/SrTiO3 has become one of the promising routes for creation of new 2D superconductors. Also, the MBE grown metallic monolayers including FeSe are also offering a new platform of 2D superconductors. In the last two years, there appear a variety of monolayer/bilayer superconductors fabricated by CVD or mechanical exfoliation. Among these, electric field induced superconductivity by electric double layer transistor (EDLT) is a unique platform of 2D superconductivity, because of its ability of high density charge accumulation, and also because of the versatility in terms of materials, stemming from oxides to organics and layered chalcogenides. In this presentation, the following issues of electric filed induced superconductivity will be addressed; (1) Tunable carrier density, (2) Weak pinning, (3) Absence of inversion symmetry. (1) Since the sheet carrier density is quasi-continuously tunable from 0 to the order of 1014 cm-2, one is able to establish an electronic phase diagram of superconductivity, which will be compared with that of bulk superconductors. (2) The thickness of superconductivity can be estimated as 2 - 10 nm, dependent on materials, and is much smaller than the in-plane coherence length. Such a thin but low resistance at normal state results in extremely weak pinning beyond the dirty Boson model in the amorphous metallic films. (3) Due to the electric filed, the inversion symmetry is inherently broken in EDLT. This feature appears in the enhancement of Pauli limit of the upper critical field for the in-plane magnetic fields. In transition metal dichalcogenide with a substantial spin-orbit interactions, we were able to confirm the stabilization of Cooper pair due to its spin-valley locking. This work has been supported by Grant-in-Aid for Specially

  1. Calculation of wakefields in 2D rectangular structures

    DOE PAGES

    Zagorodnov, I.; Bane, K. L. F.; Stupakov, G.

    2015-10-19

    We consider the calculation of electromagnetic fields generated by an electron bunch passing through a vacuum chamber structure that, in general, consists of an entry pipe, followed by some kind of transition or cavity, and ending in an exit pipe. We limit our study to structures having rectangular cross section, where the height can vary as function of longitudinal coordinate but the width and side walls remain fixed. For such structures, we derive a Fourier representation of the wake potentials through one-dimensional functions. A new numerical approach for calculating the wakes in such structures is proposed and implemented in themore » computer code echo(2d). The computation resource requirements for this approach are moderate and comparable to those for finding the wakes in 2D rotationally symmetric structures. Finally, we present numerical examples obtained with the new numerical code.« less

  2. A Better 2-D Mechanical Energy Conservation Experiment

    NASA Astrophysics Data System (ADS)

    Paesler, Michael

    2012-02-01

    A variety of simple classical mechanics energy conservation experiments are used in teaching laboratories. Typical one-dimensional (1-D) setups may involve falling balls or oscillating springs. Many of these can be quite satisfying in that students can confirm—within a few percent—that mechanical energy is conserved. Students generally have little trouble identifying discrepancies such as the loss of a few percent of the gravitational potential energy due to air friction encountered by a falling ball. Two-dimensional (2-D) systems can require more sophisticated analysis for higher level laboratories, but such systems often incorporate complicating components that can make the exercise academically incomplete and experimentally less accurate. The following describes a simple 2-D energy conservation experiment based on the popular "Newton's Cradle" toy that allows students to account for nearly all of the mechanical energy in the system in an academically complete analysis.

  3. The Organic Flatland-Recent Advances in Synthetic 2D Organic Layers.

    PubMed

    Cai, Song-Liang; Zhang, Wei-Guang; Zuckermann, Ronald N; Li, Zhan-Ting; Zhao, Xin; Liu, Yi

    2015-10-14

    Ultrathin, 2D organic layers of sub-ten nanometer thicknesses and high aspect ratios have received a great deal of attention for their graphene-like topological features and emerging properties. Rational synthetic strategies have led to the realization of periodic 2D layers with unprecedented structural precision. Herein, recent progress on the synthesis of 2D organic layers, including methods based on both non-covalent and covalent interactions, is summarized, and potential applications are highlighted. Such 2D organic nanostructures have a brilliant future as prospective multifunctional materials, showing great promise as platforms for engineering novel optoelectronic, interfacial, and bioactive properties.

  4. 2D non-separable linear canonical transform (2D-NS-LCT) based cryptography

    NASA Astrophysics Data System (ADS)

    Zhao, Liang; Muniraj, Inbarasan; Healy, John J.; Malallah, Ra'ed; Cui, Xiao-Guang; Ryle, James P.; Sheridan, John T.

    2017-05-01

    The 2D non-separable linear canonical transform (2D-NS-LCT) can describe a variety of paraxial optical systems. Digital algorithms to numerically evaluate the 2D-NS-LCTs are not only important in modeling the light field propagations but also of interest in various signal processing based applications, for instance optical encryption. Therefore, in this paper, for the first time, a 2D-NS-LCT based optical Double-random- Phase-Encryption (DRPE) system is proposed which offers encrypting information in multiple degrees of freedom. Compared with the traditional systems, i.e. (i) Fourier transform (FT); (ii) Fresnel transform (FST); (iii) Fractional Fourier transform (FRT); and (iv) Linear Canonical transform (LCT), based DRPE systems, the proposed system is more secure and robust as it encrypts the data with more degrees of freedom with an augmented key-space.

  5. Targeting multiple types of tumors using NKG2D-coated iron oxide nanoparticles

    NASA Astrophysics Data System (ADS)

    Wu, Ming-Ru; Cook, W. James; Zhang, Tong; Sentman, Charles L.

    2014-11-01

    Iron oxide nanoparticles (IONPs) hold great potential for cancer therapy. Actively targeting IONPs to tumor cells can further increase therapeutic efficacy and decrease off-target side effects. To target tumor cells, a natural killer (NK) cell activating receptor, NKG2D, was utilized to develop pan-tumor targeting IONPs. NKG2D ligands are expressed on many tumor types and its ligands are not found on most normal tissues under steady state conditions. The data showed that mouse and human fragment crystallizable (Fc)-fusion NKG2D (Fc-NKG2D) coated IONPs (NKG2D/NPs) can target multiple NKG2D ligand positive tumor types in vitro in a dose dependent manner by magnetic cell sorting. Tumor targeting effect was robust even under a very low tumor cell to normal cell ratio and targeting efficiency correlated with NKG2D ligand expression level on tumor cells. Furthermore, the magnetic separation platform utilized to test NKG2D/NP specificity has the potential to be developed into high throughput screening strategies to identify ideal fusion proteins or antibodies for targeting IONPs. In conclusion, NKG2D/NPs can be used to target multiple tumor types and magnetic separation platform can facilitate the proof-of-concept phase of tumor targeting IONP development.

  6. Electric field effect in multilayer Cr2Ge2Te6: a ferromagnetic 2D material

    NASA Astrophysics Data System (ADS)

    Xing, Wenyu; Chen, Yangyang; Odenthal, Patrick M.; Zhang, Xiao; Yuan, Wei; Su, Tang; Song, Qi; Wang, Tianyu; Zhong, Jiangnan; Jia, Shuang; Xie, X. C.; Li, Yan; Han, Wei

    2017-06-01

    The emergence of two-dimensional (2D) materials has attracted a great deal of attention due to their fascinating physical properties and potential applications for future nano-electronic devices. Since the first isolation of graphene, a Dirac material, a large family of new functional 2D materials have been discovered and characterized, including insulating 2D boron nitride, semiconducting 2D transition metal dichalcogenides and black phosphorus, and superconducting 2D bismuth strontium calcium copper oxide, molybdenum disulphide and niobium selenide, etc. Here, we report the identification of ferromagnetic thin flakes of Cr2Ge2Te6 (CGT) with thickness down to a few nanometers, which provides a very important piece to the van der Waals structures consisting of various 2D materials. We further demonstrate the giant modulation of the channel resistance of 2D CGT devices via electric field effect. Our results illustrate the gate voltage tunability of 2D CGT and the potential of CGT, a ferromagnetic 2D material, as a new functional quantum material for applications in future nanoelectronics and spintronics.

  7. Codon Constraints on Closed 2D Shapes,

    DTIC Science & Technology

    2014-09-26

    19843$ CODON CONSTRAINTS ON CLOSED 2D SHAPES Go Whitman Richards "I Donald D. Hoffman’ D T 18 Abstract: Codons are simple primitives for describing plane...RSONAL AUT"ORtIS) Richards, Whitman & Hoffman, Donald D. 13&. TYPE OF REPORT 13b. TIME COVERED N/A P8 AT F RRrT t~r. Ago..D,) is, PlE COUNT Reprint...outlines, if figure and ground are ignored. Later, we will address the problem of indexing identical codon descriptors that have different figure

  8. ENERGY LANDSCAPE OF 2D FLUID FORMS

    SciTech Connect

    Y. JIANG; ET AL

    2000-04-01

    The equilibrium states of 2D non-coarsening fluid foams, which consist of bubbles with fixed areas, correspond to local minima of the total perimeter. (1) The authors find an approximate value of the global minimum, and determine directly from an image how far a foam is from its ground state. (2) For (small) area disorder, small bubbles tend to sort inwards and large bubbles outwards. (3) Topological charges of the same sign repel while charges of opposite sign attract. (4) They discuss boundary conditions and the uniqueness of the pattern for fixed topology.

  9. Periodically sheared 2D Yukawa systems

    SciTech Connect

    Kovács, Anikó Zsuzsa; Hartmann, Peter; Donkó, Zoltán

    2015-10-15

    We present non-equilibrium molecular dynamics simulation studies on the dynamic (complex) shear viscosity of a 2D Yukawa system. We have identified a non-monotonic frequency dependence of the viscosity at high frequencies and shear rates, an energy absorption maximum (local resonance) at the Einstein frequency of the system at medium shear rates, an enhanced collective wave activity, when the excitation is near the plateau frequency of the longitudinal wave dispersion, and the emergence of significant configurational anisotropy at small frequencies and high shear rates.

  10. TranAir: A full-potential, solution-adaptive, rectangular grid code for predicting subsonic, transonic, and supersonic flows about arbitrary configurations. User's manual

    NASA Technical Reports Server (NTRS)

    Johnson, F. T.; Samant, S. S.; Bieterman, M. B.; Melvin, R. G.; Young, D. P.; Bussoletti, J. E.; Hilmes, C. L.

    1992-01-01

    The TranAir computer program calculates transonic flow about arbitrary configurations at subsonic, transonic, and supersonic freestream Mach numbers. TranAir solves the nonlinear full potential equations subject to a variety of boundary conditions modeling wakes, inlets, exhausts, porous walls, and impermeable surfaces. Regions with different total temperature and pressure can be represented. The user's manual describes how to run the TranAir program and its graphical support programs.

  11. Resolving 2D Amorphous Materials with Scanning Probe Microscopy

    NASA Astrophysics Data System (ADS)

    Burson, Kristen M.; Buechner, Christin; Lewandowski, Adrian; Heyde, Markus; Freund, Hans-Joachim

    Novel two-dimensional (2D) materials have garnered significant scientific interest due to their potential technological applications. Alongside the emphasis on crystalline materials, such as graphene and hexagonal BN, a new class of 2D amorphous materials must be pursued. For amorphous materials, a detailed understanding of the complex structure is necessary. Here we present a structural study of 2D bilayer silica on Ru(0001), an insulating material which is weakly coupled to the substrate. Atomic structure has been determined with a dual mode atomic force microscopy (AFM) and scanning tunneling microscopy (STM) sensor in ultra-high vacuum (UHV) at low temperatures, revealing a network of different ring sizes. Liquid AFM measurements with sub-nanometer resolution bridge the gap between clean UHV conditions and the environments that many material applications demand. Samples are grown and characterized in vacuum and subsequently transferred to the liquid AFM. Notably, the key structural features observed, namely nanoscale ring networks and larger holes to the substrate, show strong quantitative agreement between the liquid and UHV microscopy measurements. This provides direct evidence for the structural stability of these silica films for nanoelectronics and other applications. KMB acknowledges support from the Alexander von Humboldt Foundation.

  12. 2D:4D Ratio and its Implications in Medicine

    PubMed Central

    Jeevanandam, Saravanakumar

    2016-01-01

    Digit ratios, especially 2D:4D ratio, a potential proxy marker for prenatal androgen exposure shows sexual dimorphism. Existing literature and recent research show accumulating evidence on 2D:4D ratio showing correlations with various phenotypic traits in humans. Ratio of 2D:4D is found to correlate negatively to testosterone and positively to oestrogen in the foetus. Interestingly, it is constant since birth and not influenced by the adult hormone levels. Usually, males have lower ratios when compared to females. Prenatal androgen exposure and therefore, digit ratios have been reported to be associated with numerical competencies, spatial skills, handedness, cognitive abilities, academic performance, sperm counts, personalities and prevalence of obesity, migraine, eating disorders, depression, myopia, autism etc. The authors have attempted to write a brief account on the digit ratios and the dimorphism observed in various physiological, psychological and behavioural traits. Also, the authors have discussed the relevant molecular basics and the methods of measurement of digit ratios. PMID:28208851

  13. Conformal Laplace superintegrable systems in 2D: polynomial invariant subspaces

    NASA Astrophysics Data System (ADS)

    Escobar-Ruiz, M. A.; Miller, Willard, Jr.

    2016-07-01

    2nd-order conformal superintegrable systems in n dimensions are Laplace equations on a manifold with an added scalar potential and 2n-1 independent 2nd order conformal symmetry operators. They encode all the information about Helmholtz (eigenvalue) superintegrable systems in an efficient manner: there is a 1-1 correspondence between Laplace superintegrable systems and Stäckel equivalence classes of Helmholtz superintegrable systems. In this paper we focus on superintegrable systems in two-dimensions, n = 2, where there are 44 Helmholtz systems, corresponding to 12 Laplace systems. For each Laplace equation we determine the possible two-variate polynomial subspaces that are invariant under the action of the Laplace operator, thus leading to families of polynomial eigenfunctions. We also study the behavior of the polynomial invariant subspaces under a Stäckel transform. The principal new results are the details of the polynomial variables and the conditions on parameters of the potential corresponding to polynomial solutions. The hidden gl 3-algebraic structure is exhibited for the exact and quasi-exact systems. For physically meaningful solutions, the orthogonality properties and normalizability of the polynomials are presented as well. Finally, for all Helmholtz superintegrable solvable systems we give a unified construction of one-dimensional (1D) and two-dimensional (2D) quasi-exactly solvable potentials possessing polynomial solutions, and a construction of new 2D PT-symmetric potentials is established.

  14. Remarks on thermalization in 2D CFT

    NASA Astrophysics Data System (ADS)

    de Boer, Jan; Engelhardt, Dalit

    2016-12-01

    We revisit certain aspects of thermalization in 2D conformal field theory (CFT). In particular, we consider similarities and differences between the time dependence of correlation functions in various states in rational and non-rational CFTs. We also consider the distinction between global and local thermalization and explain how states obtained by acting with a diffeomorphism on the ground state can appear locally thermal, and we review why the time-dependent expectation value of the energy-momentum tensor is generally a poor diagnostic of global thermalization. Since all 2D CFTs have an infinite set of commuting conserved charges, generic initial states might be expected to give rise to a generalized Gibbs ensemble rather than a pure thermal ensemble at late times. We construct the holographic dual of the generalized Gibbs ensemble and show that, to leading order, it is still described by a Banados-Teitelboim-Zanelli black hole. The extra conserved charges, while rendering c <1 theories essentially integrable, therefore seem to have little effect on large-c conformal field theories.

  15. 2D packing using the Myriad framework

    NASA Astrophysics Data System (ADS)

    Chatburn, Luke T.; Batchelor, Bruce G.

    2004-02-01

    Myriad is a framework for building networked and distributed vision systems and is described in a companion paper in this conference. Myriad allows the components of a multi-camera, multi-user vision system (web-cameras, image processing engines, intelligent device controllers, databases and the user interface terminals) to be interconnected and operated together, even if they are physically separated by many hundreds, or thousands, of kilometres. This is achieved by operating them as Internet services. The principal objective in this article is to illustrate the simplicity of harmonising visual control with an existing system using Myriad. However, packing of 2-dimensional blob-like objects is of considerable commercial importance in some industries and involves robotic handling and/or cutting. The shapes to be packed may be cut from sheet metal, glass, cloth, leather, wood, card, paper, composite board, or flat food materials. In addition, many 3D packing applications can realistically be tackled only by regarding them as multi-layer 2D applications. Using Myriad to perform 2D packing, a set of blob-like input objects ("shapes") can be digitised using a standard camera (e.g. a "webcam"). The resulting digital images are then analysed, using a separate processing engine, perhaps located on a different continent. The packing is planned by another processing system, perhaps on a third continent. Finally, the assembly is performed using a robot, usually but not necessarily, located close to the camera.

  16. Microwave Assisted 2D Materials Exfoliation

    NASA Astrophysics Data System (ADS)

    Wang, Yanbin

    Two-dimensional materials have emerged as extremely important materials with applications ranging from energy and environmental science to electronics and biology. Here we report our discovery of a universal, ultrafast, green, solvo-thermal technology for producing excellent-quality, few-layered nanosheets in liquid phase from well-known 2D materials such as such hexagonal boron nitride (h-BN), graphite, and MoS2. We start by mixing the uniform bulk-layered material with a common organic solvent that matches its surface energy to reduce the van der Waals attractive interactions between the layers; next, the solutions are heated in a commercial microwave oven to overcome the energy barrier between bulk and few-layers states. We discovered the minutes-long rapid exfoliation process is highly temperature dependent, which requires precise thermal management to obtain high-quality inks. We hypothesize a possible mechanism of this proposed solvo-thermal process; our theory confirms the basis of this novel technique for exfoliation of high-quality, layered 2D materials by using an as yet unknown role of the solvent.

  17. "Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O.

    PubMed

    Qu, Chen; Conte, Riccardo; Houston, Paul L; Bowman, Joel M

    2015-03-28

    The potential energy surface of the methane-water dimer is represented as the sum of a new intrinsic two-body potential energy surface and pre-existing intramolecular potentials for the monomers. Different fits of the CH4-H2O intrinsic two-body energy are reported. All these fits are based on 30 467 ab initio interaction energies computed at CCSD(T)-F12b/haTZ (aug-cc-pVTZ for C and O, cc-pVTZ for H) level of theory. The benchmark fit is a full-dimensional, permutationally-invariant analytical representation with root-mean-square (rms) fitting error of 3.5 cm(-1). Two other computationally more efficient two-body potentials are also reported, albeit with larger rms fitting errors. Of these a compact permutationally invariant fit is shown to be the best one in combining precision and speed of evaluation. An intrinsic two-body dipole moment surface is also obtained, based on MP2/haTZ expectation values, with an rms fitting error of 0.002 au. As with the potential, this dipole moment surface is combined with existing monomer ones to obtain the full surface. The vibrational ground state of the dimer and dissociation energy, D0, are determined by diffusion Monte Carlo calculations, and MULTIMODE calculations are performed for the IR spectrum of the intramolecular modes. The relative accuracy of the different intrinsic two-body potentials is analyzed by comparing the energetics and the harmonic frequencies of the global minimum well, and the maximum impact parameter employed in a sample methane-water scattering calculation.

  18. Full-dimensional diabatic potential energy surfaces including dissociation: The {sup 2}E{sup ″} state of NO{sub 3}

    SciTech Connect

    Eisfeld, Wolfgang; Vieuxmaire, Olivier; Viel, Alexandra

    2014-06-14

    A scheme to produce accurate full-dimensional coupled diabatic potential energy surfaces including dissociative regions and suitable for dynamical calculations is proposed. The scheme is successfully applied to model the two-sheeted surface of the {sup 2}E{sup ″} state of the NO{sub 3} radical. An accurate potential energy surface for the NO{sub 3}{sup −} anion ground state is developed as well. Both surfaces are based on high-level ab initio calculations. The model consists of a diabatic potential matrix, which is expanded to higher order in terms of symmetry polynomials of symmetry coordinates. The choice of coordinates is key for the accuracy of the obtained potential energy surfaces and is discussed in detail. A second central aspect is the generation of reference data to fit the expansion coefficients of the model for which a stochastic approach is proposed. A third ingredient is a new and simple scheme to handle problematic regions of the potential energy surfaces, resulting from the massive undersampling by the reference data unavoidable for high-dimensional problems. The final analytical diabatic surfaces are used to compute the lowest vibrational levels of NO{sub 3}{sup −} and the photo-electron detachment spectrum of NO{sub 3}{sup −} leading to the neutral radical in the {sup 2}E{sup ″} state by full dimensional multi-surface wave-packet propagation for NO{sub 3} performed using the Multi-Configuration Time Dependent Hartree method. The achieved agreement of the simulations with available experimental data demonstrates the power of the proposed scheme and the high quality of the obtained potential energy surfaces.

  19. Report of the 1988 2-D Intercomparison Workshop, chapter 3

    NASA Technical Reports Server (NTRS)

    Jackman, Charles H.; Brasseur, Guy; Soloman, Susan; Guthrie, Paul D.; Garcia, Rolando; Yung, Yuk L.; Gray, Lesley J.; Tung, K. K.; Ko, Malcolm K. W.; Isaken, Ivar

    1989-01-01

    Several factors contribute to the errors encountered. With the exception of the line-by-line model, all of the models employ simplifying assumptions that place fundamental limits on their accuracy and range of validity. For example, all 2-D modeling groups use the diffusivity factor approximation. This approximation produces little error in tropospheric H2O and CO2 cooling rates, but can produce significant errors in CO2 and O3 cooling rates at the stratopause. All models suffer from fundamental uncertainties in shapes and strengths of spectral lines. Thermal flux algorithms being used in 2-D tracer tranport models produce cooling rates that differ by as much as 40 percent for the same input model atmosphere. Disagreements of this magnitude are important since the thermal cooling rates must be subtracted from the almost-equal solar heating rates to derive the net radiative heating rates and the 2-D model diabatic circulation. For much of the annual cycle, the net radiative heating rates are comparable in magnitude to the cooling rate differences described. Many of the models underestimate the cooling rates in the middle and lower stratosphere. The consequences of these errors for the net heating rates and the diabatic circulation will depend on their meridional structure, which was not tested here. Other models underestimate the cooling near 1 mbar. Suchs errors pose potential problems for future interactive ozone assessment studies, since they could produce artificially-high temperatures and increased O3 destruction at these levels. These concerns suggest that a great deal of work is needed to improve the performance of thermal cooling rate algorithms used in the 2-D tracer transport models.

  20. Consistency between 2D-3D Sediment Transport models

    NASA Astrophysics Data System (ADS)

    Villaret, Catherine; Jodeau, Magali

    2017-04-01

    Sediment transport models have been developed and applied by the engineering community to estimate transport rates and morphodynamic bed evolutions in river flows, coastal and estuarine conditions. Environmental modelling systems like the open-source Telemac modelling system include a hierarchy of models from 1D (Mascaret), 2D (Telemac-2D/Sisyphe) and 3D (Telemac-3D/Sedi-3D) and include a wide range of processes to represent sediment flow interactions under more and more complex situations (cohesive, non-cohesive and mixed sediment). Despite some tremendous progresses in the numerical techniques and computing resources, the quality/accuracy of model results mainly depend on the numerous choices and skills of the modeler. In complex situations involving stratification effects, complex geometry, recirculating flows… 2D model assumptions are no longer valid. A full 3D turbulent flow model is then required in order to capture the vertical mixing processes and to represent accurately the coupled flow/sediment distribution. However a number of theoretical and numerical difficulties arise when dealing with sediment transport modelling in 3D which will be high-lighted : (1) Dependency of model results to the vertical grid refinement and choice of boundary conditions and numerical scheme (2) The choice of turbulence model determines also the sediment vertical distribution which is governed by a balance between the downward settling term and upward turbulent diffusion. (3) The use of different numerical schemes for both hydrodynamics (mean and turbulent flow) and sediment transport modelling can lead to some inconsistency including a mismatch in the definition of numerical cells and definition of boundary conditions. We discuss here those present issues and present some detailed comparison between 2D and 3D simulations on a set of validation test cases which are available in the Telemac 7.2 release using both cohesive and non-cohesive sediments.

  1. 2-D or not 2-D, that is the question: A Northern California test

    SciTech Connect

    Mayeda, K; Malagnini, L; Phillips, W S; Walter, W R; Dreger, D

    2005-06-06

    Reliable estimates of the seismic source spectrum are necessary for accurate magnitude, yield, and energy estimation. In particular, how seismic radiated energy scales with increasing earthquake size has been the focus of recent debate within the community and has direct implications on earthquake source physics studies as well as hazard mitigation. The 1-D coda methodology of Mayeda et al. has provided the lowest variance estimate of the source spectrum when compared against traditional approaches that use direct S-waves, thus making it ideal for networks that have sparse station distribution. The 1-D coda methodology has been mostly confined to regions of approximately uniform complexity. For larger, more geophysically complicated regions, 2-D path corrections may be required. The complicated tectonics of the northern California region coupled with high quality broadband seismic data provides for an ideal ''apples-to-apples'' test of 1-D and 2-D path assumptions on direct waves and their coda. Using the same station and event distribution, we compared 1-D and 2-D path corrections and observed the following results: (1) 1-D coda results reduced the amplitude variance relative to direct S-waves by roughly a factor of 8 (800%); (2) Applying a 2-D correction to the coda resulted in up to 40% variance reduction from the 1-D coda results; (3) 2-D direct S-wave results, though better than 1-D direct waves, were significantly worse than the 1-D coda. We found that coda-based moment-rate source spectra derived from the 2-D approach were essentially identical to those from the 1-D approach for frequencies less than {approx}0.7-Hz, however for the high frequencies (0.7{le} f {le} 8.0-Hz), the 2-D approach resulted in inter-station scatter that was generally 10-30% smaller. For complex regions where data are plentiful, a 2-D approach can significantly improve upon the simple 1-D assumption. In regions where only 1-D coda correction is available it is still preferable over 2

  2. Calculation of 2D electronic band structure using matrix mechanics

    NASA Astrophysics Data System (ADS)

    Pavelich, R. L.; Marsiglio, F.

    2016-12-01

    We extend previous work, applying elementary matrix mechanics to one-dimensional periodic arrays (to generate energy bands), to two-dimensional arrays. We generate band structures for the square-lattice "2D Kronig-Penney model" (square wells), the "muffin-tin" potential (circular wells), and Gaussian wells. We then apply the method to periodic arrays of more than one atomic site in a unit cell, specifically to the case of materials with hexagonal lattices like graphene. These straightforward extensions of undergraduate-level calculations allow students to readily determine band structures of current research interest.

  3. Dynamics of Quarks in a 2D Flux Tube

    SciTech Connect

    Koshelkin, Andrey V.; Wong, Cheuk-Yin

    2015-01-01

    On the basis of a compactification of the (3+1) into (1+1) dimensional space-time [1], the quark states inside the 2D flux tube are studied for the case of a linear transverse confining potential. The derived states are classified by both the projections of the orbital momentum and the spin along the tube direction. The spectrum of the fermion states is evaluated. It is found that the energy eigenvalues of the quarks appear to be approximately related to the square root of the eigenvalues of the two-dimensional harmonic oscillator.

  4. Transport Experiments on 2D Correlated Electron Physics in Semiconductors

    SciTech Connect

    Tsui, Daniel

    2014-03-24

    This research project was designed to investigate experimentally the transport properties of the 2D electrons in Si and GaAs, two prototype semiconductors, in several new physical regimes that were previously inaccessible to experiments. The research focused on the strongly correlated electron physics in the dilute density limit, where the electron potential energy to kinetic energy ratio rs>>1, and on the fractional quantum Hall effect related physics in nuclear demagnetization refrigerator temperature range on samples with new levels of purity and controlled random disorder.

  5. Simulation of Yeast Cooperation in 2D.

    PubMed

    Wang, M; Huang, Y; Wu, Z

    2016-03-01

    Evolution of cooperation has been an active research area in evolutionary biology in decades. An important type of cooperation is developed from group selection, when individuals form spatial groups to prevent them from foreign invasions. In this paper, we study the evolution of cooperation in a mixed population of cooperating and cheating yeast strains in 2D with the interactions among the yeast cells restricted to their small neighborhoods. We conduct a computer simulation based on a game theoretic model and show that cooperation is increased when the interactions are spatially restricted, whether the game is of a prisoner's dilemma, snow drifting, or mutual benefit type. We study the evolution of homogeneous groups of cooperators or cheaters and describe the conditions for them to sustain or expand in an opponent population. We show that under certain spatial restrictions, cooperator groups are able to sustain and expand as group sizes become large, while cheater groups fail to expand and keep them from collapse.

  6. Variational regularized 2-D nonnegative matrix factorization.

    PubMed

    Gao, Bin; Woo, W L; Dlay, S S

    2012-05-01

    A novel approach for adaptive regularization of 2-D nonnegative matrix factorization is presented. The proposed matrix factorization is developed under the framework of maximum a posteriori probability and is adaptively fine-tuned using the variational approach. The method enables: (1) a generalized criterion for variable sparseness to be imposed onto the solution; and (2) prior information to be explicitly incorporated into the basis features. The method is computationally efficient and has been demonstrated on two applications, that is, extracting features from image and separating single channel source mixture. In addition, it is shown that the basis features of an information-bearing matrix can be extracted more efficiently using the proposed regularized priors. Experimental tests have been rigorously conducted to verify the efficacy of the proposed method.

  7. Graphene suspensions for 2D printing

    NASA Astrophysics Data System (ADS)

    Soots, R. A.; Yakimchuk, E. A.; Nebogatikova, N. A.; Kotin, I. A.; Antonova, I. V.

    2016-04-01

    It is shown that, by processing a graphite suspension in ethanol or water by ultrasound and centrifuging, it is possible to obtain particles with thicknesses within 1-6 nm and, in the most interesting cases, 1-1.5 nm. Analogous treatment of a graphite suspension in organic solvent yields eventually thicker particles (up to 6-10 nm thick) even upon long-term treatment. Using the proposed ink based on graphene and aqueous ethanol with ethylcellulose and terpineol additives for 2D printing, thin (~5 nm thick) films with sheet resistance upon annealing ~30 MΩ/□ were obtained. With the ink based on aqueous graphene suspension, the sheet resistance was ~5-12 kΩ/□ for 6- to 15-nm-thick layers with a carrier mobility of ~30-50 cm2/(V s).

  8. 2D quantum gravity from quantum entanglement.

    PubMed

    Gliozzi, F

    2011-01-21

    In quantum systems with many degrees of freedom the replica method is a useful tool to study the entanglement of arbitrary spatial regions. We apply it in a way that allows them to backreact. As a consequence, they become dynamical subsystems whose position, form, and extension are determined by their interaction with the whole system. We analyze, in particular, quantum spin chains described at criticality by a conformal field theory. Its coupling to the Gibbs' ensemble of all possible subsystems is relevant and drives the system into a new fixed point which is argued to be that of the 2D quantum gravity coupled to this system. Numerical experiments on the critical Ising model show that the new critical exponents agree with those predicted by the formula of Knizhnik, Polyakov, and Zamolodchikov.

  9. 2D Electrostatic Actuation of Microshutter Arrays

    NASA Technical Reports Server (NTRS)

    Burns, Devin E.; Oh, Lance H.; Li, Mary J.; Jones, Justin S.; Kelly, Daniel P.; Zheng, Yun; Kutyrev, Alexander S.; Moseley, Samuel H.

    2015-01-01

    An electrostatically actuated microshutter array consisting of rotational microshutters (shutters that rotate about a torsion bar) were designed and fabricated through the use of models and experiments. Design iterations focused on minimizing the torsional stiffness of the microshutters, while maintaining their structural integrity. Mechanical and electromechanical test systems were constructed to measure the static and dynamic behavior of the microshutters. The torsional stiffness was reduced by a factor of four over initial designs without sacrificing durability. Analysis of the resonant behavior of the microshutter arrays demonstrates that the first resonant mode is a torsional mode occurring around 3000 Hz. At low vacuum pressures, this resonant mode can be used to significantly reduce the drive voltage necessary for actuation requiring as little as 25V. 2D electrostatic latching and addressing was demonstrated using both a resonant and pulsed addressing scheme.

  10. Transition to turbulence: 2D directed percolation

    NASA Astrophysics Data System (ADS)

    Chantry, Matthew; Tuckerman, Laurette; Barkley, Dwight

    2016-11-01

    The transition to turbulence in simple shear flows has been studied for well over a century, yet in the last few years has seen major leaps forward. In pipe flow, this transition shows the hallmarks of (1 + 1) D directed percolation, a universality class of continuous phase transitions. In spanwisely confined Taylor-Couette flow the same class is found, suggesting the phenomenon is generic to shear flows. However in plane Couette flow the largest simulations and experiments to-date find evidence for a discrete transition. Here we study a planar shear flow, called Waleffe flow, devoid of walls yet showing the fundamentals of planar transition to turbulence. Working with a quasi-2D yet Navier-Stokes derived model of this flow we are able to attack the (2 + 1) D transition problem. Going beyond the system sizes previously possible we find all of the required scalings of directed percolation and thus establish planar shears flow in this class.

  11. Jamming in 2D Prolate Granular Materials

    NASA Astrophysics Data System (ADS)

    Franklin, Scott

    2003-11-01

    We have been looking at how 2D piles of prolate (L/D>1) granular materials respond when disturbed. A test object is pushed slowly through a horizontal network of particles; the packing fraction and particle aspect ratio can be varied independently. Particles are cut from square brass rods; the square cross-section reduces the chances of a particle rolling on top of another and keeps the pile two-dimensinal. The initial condition of the pile is quantified with an orientational order parameter which measures the inter-particle alignment. At a critical packing fraction the pile jams and the force needed to push the test object through the pile increases. The jammed state also corresponds to an increase in the number of particles undergoing large-scale motion. This is revealed both in video analysis, which measures particle rearrangments within the pile, and in the number of particles that are pushed off the end of the table.

  12. 2D Electrostatic Actuation of Microshutter Arrays

    NASA Technical Reports Server (NTRS)

    Burns, Devin E.; Oh, Lance H.; Li, Mary J.; Kelly, Daniel P.; Kutyrev, Alexander S.; Moseley, Samuel H.

    2015-01-01

    Electrostatically actuated microshutter arrays consisting of rotational microshutters (shutters that rotate about a torsion bar) were designed and fabricated through the use of models and experiments. Design iterations focused on minimizing the torsional stiffness of the microshutters, while maintaining their structural integrity. Mechanical and electromechanical test systems were constructed to measure the static and dynamic behavior of the microshutters. The torsional stiffness was reduced by a factor of four over initial designs without sacrificing durability. Analysis of the resonant behavior of the microshutters demonstrates that the first resonant mode is a torsional mode occurring around 3000 Hz. At low vacuum pressures, this resonant mode can be used to significantly reduce the drive voltage necessary for actuation requiring as little as 25V. 2D electrostatic latching and addressing was demonstrated using both a resonant and pulsed addressing scheme.

  13. Numerical Evaluation of 2D Ground States

    NASA Astrophysics Data System (ADS)

    Kolkovska, Natalia

    2016-02-01

    A ground state is defined as the positive radial solution of the multidimensional nonlinear problem \\varepsilon propto k_ bot 1 - ξ with the function f being either f(u) =a|u|p-1u or f(u) =a|u|pu+b|u|2pu. The numerical evaluation of ground states is based on the shooting method applied to an equivalent dynamical system. A combination of fourth order Runge-Kutta method and Hermite extrapolation formula is applied to solving the resulting initial value problem. The efficiency of this procedure is demonstrated in the 1D case, where the maximal difference between the exact and numerical solution is ≈ 10-11 for a discretization step 0:00025. As a major application, we evaluate numerically the critical energy constant. This constant is defined as a functional of the ground state and is used in the study of the 2D Boussinesq equations.

  14. Metrology for graphene and 2D materials

    NASA Astrophysics Data System (ADS)

    Pollard, Andrew J.

    2016-09-01

    The application of graphene, a one atom-thick honeycomb lattice of carbon atoms with superlative properties, such as electrical conductivity, thermal conductivity and strength, has already shown that it can be used to benefit metrology itself as a new quantum standard for resistance. However, there are many application areas where graphene and other 2D materials, such as molybdenum disulphide (MoS2) and hexagonal boron nitride (h-BN), may be disruptive, areas such as flexible electronics, nanocomposites, sensing and energy storage. Applying metrology to the area of graphene is now critical to enable the new, emerging global graphene commercial world and bridge the gap between academia and industry. Measurement capabilities and expertise in a wide range of scientific areas are required to address this challenge. The combined and complementary approach of varied characterisation methods for structural, chemical, electrical and other properties, will allow the real-world issues of commercialising graphene and other 2D materials to be addressed. Here, examples of metrology challenges that have been overcome through a multi-technique or new approach are discussed. Firstly, the structural characterisation of defects in both graphene and MoS2 via Raman spectroscopy is described, and how nanoscale mapping of vacancy defects in graphene is also possible using tip-enhanced Raman spectroscopy (TERS). Furthermore, the chemical characterisation and removal of polymer residue on chemical vapour deposition (CVD) grown graphene via secondary ion mass spectrometry (SIMS) is detailed, as well as the chemical characterisation of iron films used to grow large domain single-layer h-BN through CVD growth, revealing how contamination of the substrate itself plays a role in the resulting h-BN layer. In addition, the role of international standardisation in this area is described, outlining the current work ongoing in both the International Organization of Standardization (ISO) and the

  15. Salt-Templated Synthesis of 2D Metallic MoN and Other Nitrides.

    PubMed

    Xiao, Xu; Yu, Huimin; Jin, Huanyu; Wu, Menghao; Fang, Yunsheng; Sun, Jiyu; Hu, Zhimi; Li, Tianqi; Wu, Jiabin; Huang, Liang; Gogotsi, Yury; Zhou, Jun

    2017-02-28

    Two-dimensional (2D) transition-metal nitrides just recently entered the research arena, but already offer a potential for high-rate energy storage, which is needed for portable/wearable electronics and many other applications. However, a lack of efficient and high-yield synthesis methods for 2D metal nitrides has been a major bottleneck for the manufacturing of those potentially very important materials, and only MoN, Ti4N3, and GaN have been reported so far. Here we report a scalable method that uses reduction of 2D hexagonal oxides in ammonia to produce 2D nitrides, such as MoN. MoN nanosheets with subnanometer thickness have been studied in depth. Both theoretical calculation and experiments demonstrate the metallic nature of 2D MoN. The hydrophilic restacked 2D MoN film exhibits a very high volumetric capacitance of 928 F cm(-3) in sulfuric acid electrolyte with an excellent rate performance. We expect that the synthesis of metallic 2D MoN and two other nitrides (W2N and V2N) demonstrated here will provide an efficient way to expand the family of 2D materials and add many members with attractive properties.

  16. Transitioning the Coda Methodology to Full 2-D for P and S Codas (Postprint)

    DTIC Science & Technology

    2011-12-30

    of Lg continental propagation. In fact, the recent North Korean tests illustrate this point, as we found partial blockage for paths towards the south...because of short (but significant) propagation through the oceanic crust that reduced broadband amplitudes by a factor of 2011 Monitoring Research

  17. The mouse ruby-eye 2(d) (ru2(d) /Hps5(ru2-d) ) allele inhibits eumelanin but not pheomelanin synthesis.

    PubMed

    Hirobe, Tomohisa; Ito, Shosuke; Wakamatsu, Kazumasa

    2013-09-01

    The novel mutation named ru2(d) /Hps5(ru2-d) , characterized by light-colored coats and ruby-eyes, prohibits differentiation of melanocytes by inhibiting tyrosinase (Tyr) activity, expression of Tyr, Tyr-related protein 1 (Tyrp1), Tyrp2, and Kit. However, it is not known whether the ru2(d) allele affects pheomelanin synthesis in recessive yellow (e/Mc1r(e) ) or in pheomelanic stage in agouti (A) mice. In this study, effects of the ru2(d) allele on pheomelanin synthesis were investigated by chemical analysis of melanin present in dorsal hairs of 5-week-old mice from F2 generation between C57BL/10JHir (B10)-co-isogenic ruby-eye 2(d) and B10-congenic recessive yellow or agouti. Eumelanin content was decreased in ruby-eye 2(d) and ruby-eye 2(d) agouti mice, whereas pheomelanin content in ruby-eye 2(d) recessive yellow and ruby-eye 2(d) agouti mice did not differ from the corresponding Ru2(d) /- mice, suggesting that the ru2(d) allele inhibits eumelanin but not pheomelanin synthesis. © 2013 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  18. Simulation of 2D Fields of Raindrop Size Distributions

    NASA Astrophysics Data System (ADS)

    Berne, A.; Schleiss, M.; Uijlenhoet, R.

    2008-12-01

    The raindrop size distribution (DSD hereafter) is of primary importance for quantitative applications of weather radar measurements. The radar reflectivity~Z (directly measured by radar) is related to the power backscattered by the ensemble of hydrometeors within the radar sampling volume. However, the rain rate~R (the flux of water to the surface) is the variable of interest for many applications (hydrology, weather forecasting, air traffic for example). Usually, radar reflectivity is converted into rain rate using a power law such as Z=aRb. The coefficients a and b of the Z-R relationship depend on the DSD. The variability of the DSD in space and time has to be taken into account to improve radar rain rate estimates. Therefore, the ability to generate a large number of 2D fields of DSD which are statistically homogeneous provides a very useful simulation framework that nicely complements experimental approaches based on DSD data, in order to investigate radar beam propagation through rain as well as radar retrieval techniques. The proposed approach is based on geostatistics for structural analysis and stochastic simulation. First, the DSD is assumed to follow a gamma distribution. Hence a 2D field of DSDs can be adequately described as a 2D field of a multivariate random function consisting of the three DSD parameters. Such fields are simulated by combining a Gaussian anamorphosis and a multivariate Gaussian random field simulation algorithm. Using the (cross-)variogram models fitted on data guaranties that the spatial structure of the simulated fields is consistent with the observed one. To assess its validity, the proposed method is applied to data collected during intense Mediterranean rainfall. As only time series are available, Taylor's hypothesis is assumed to convert time series in 1D range profile. Moreover, DSD fields are assumed to be isotropic so that the 1D structure can be used to simulate 2D fields. A large number of 2D fields of DSD parameters are

  19. Repression of multiple CYP2D genes in mouse primary hepatocytes with a single siRNA construct.

    PubMed

    Elraghy, Omaima; Baldwin, William S

    2015-01-01

    The Cyp2d subfamily is the second most abun-dant subfamily of hepatic drug-metabolizing CYPs. In mice, there are nine Cyp2d members that are believed to have redundant catalytic activity. We are testing and optimizing the ability of one short interfering RNA (siRNA) construct to knockdown the expression of multiple mouse Cyp2ds in primary hepatocytes. Expression of Cyp2d10, Cyp2d11, Cyp2d22, and Cyp2d26 was observed in the primary male mouse hepatocytes. Cyp2d9, which is male-specific and growth hormone-dependent, was not expressed in male primary hepatocytes, potentially because of its dependence on pulsatile growth hormone release from the anterior pituitary. Several different siRNAs at different concentrations and with different reagents were used to knockdown Cyp2d expression. siRNA constructs designed to repress only one construct often mildly repressed several Cyp2d isoforms. A construct designed to knockdown every Cyp2d isoform provided the best results, especially when incubated with transfection reagents designed specifically for primary cell culture. Interestingly, a construct designed to knockdown all Cyp2d isoforms, except Cyp2d10, caused a 2.5× increase in Cyp2d10 expression, presumably because of a compensatory response. However, while RNA expression is repressed 24 h after siRNA treatment, associated changes in Cyp2d-mediated metabolism are tenuous. Overall, this study provides data on the expression of murine Cyp2ds in primary cell lines, valuable information on designing siRNAs for silencing multiple murine CYPs, and potential pros and cons of using siRNA as a tool for repressing Cyp2d and estimating Cyp2d's role in murine xenobiotic metabolism.

  20. Full-potential theoretical investigations of electron inelastic mean free paths and extended x-ray absorption fine structure in molybdenum.

    PubMed

    Chantler, C T; Bourke, J D

    2014-04-09

    X-ray absorption fine structure (XAFS) spectroscopy is one of the most robust, adaptable, and widely used structural analysis tools available for a range of material classes from bulk solids to aqueous solutions and active catalytic structures. Recent developments in XAFS theory have enabled high-accuracy calculations of spectra over an extended energy range using full-potential cluster modelling, and have demonstrated particular sensitivity in XAFS to a fundamental electron transport property-the electron inelastic mean free path (IMFP). We develop electron IMFP theory using a unique hybrid model that simultaneously incorporates second-order excitation losses, while precisely accounting for optical transitions dictated by the complex band structure of the solid. These advances are coupled with improved XAFS modelling to determine wide energy-range absorption spectra for molybdenum. This represents a critical test case of the theory, as measurements of molybdenum K-edge XAFS represent the most accurate determinations of XAFS spectra for any material. We find that we are able to reproduce an extended range of oscillatory structure in the absorption spectrum, and demonstrate a first-time theoretical determination of the absorption coefficient of molybdenum over the entire extended XAFS range utilizing a full-potential cluster model.

  1. Electron-Phonon Scattering in Atomically Thin 2D Perovskites.

    PubMed

    Guo, Zhi; Wu, Xiaoxi; Zhu, Tong; Zhu, Xiaoyang; Huang, Libai

    2016-11-22

    Two-dimensional (2D) atomically thin perovskites with strongly bound excitons are highly promising for optoelectronic applications. However, the nature of nonradiative processes that limit the photoluminescence (PL) efficiency remains elusive. Here, we present time-resolved and temperature-dependent PL studies to systematically address the intrinsic exciton relaxation pathways in layered (C4H9NH3)2(CH3NH3)n-1PbnI3n+1 (n = 1, 2, 3) structures. Our results show that scatterings via deformation potential by acoustic and homopolar optical phonons are the main scattering mechanisms for excitons in ultrathin single exfoliated flakes, exhibiting a T(γ) (γ = 1.3 to 1.9) temperature dependence for scattering rates. We attribute the absence of polar optical phonon and defect scattering to efficient screening of Coulomb potential, similar to what has been observed in 3D perovskites. These results establish an understanding of the origins of nonradiative pathways and provide guidelines for optimizing PL efficiencies of atomically thin 2D perovskites.

  2. Application Perspective of 2D+SCALE Dimension

    NASA Astrophysics Data System (ADS)

    Karim, H.; Rahman, A. Abdul

    2016-09-01

    Different applications or users need different abstraction of spatial models, dimensionalities and specification of their datasets due to variations of required analysis and output. Various approaches, data models and data structures are now available to support most current application models in Geographic Information System (GIS). One of the focuses trend in GIS multi-dimensional research community is the implementation of scale dimension with spatial datasets to suit various scale application needs. In this paper, 2D spatial datasets that been scaled up as the third dimension are addressed as 2D+scale (or 3D-scale) dimension. Nowadays, various data structures, data models, approaches, schemas, and formats have been proposed as the best approaches to support variety of applications and dimensionality in 3D topology. However, only a few of them considers the element of scale as their targeted dimension. As the scale dimension is concerned, the implementation approach can be either multi-scale or vario-scale (with any available data structures and formats) depending on application requirements (topology, semantic and function). This paper attempts to discuss on the current and new potential applications which positively could be integrated upon 3D-scale dimension approach. The previous and current works on scale dimension as well as the requirements to be preserved for any given applications, implementation issues and future potential applications forms the major discussion of this paper.

  3. Comparative metabolic capabilities and inhibitory profiles of CYP2D6.1, CYP2D6.10, and CYP2D6.17.

    PubMed

    Shen, Hongwu; He, Minxia M; Liu, Houfu; Wrighton, Steven A; Wang, Li; Guo, Bin; Li, Chuan

    2007-08-01

    Polymorphisms in the cytochrome P450 2D6 (CYP2D6) gene are a major cause of pharmacokinetic variability in human. Although the poor metabolizer phenotype is known to be caused by two null alleles leading to absence of functional CYP2D6 protein, the large variability among individuals with functional alleles remains mostly unexplained. Thus, the goal of this study was to examine the intrinsic enzymatic differences that exist among the several active CYP2D6 allelic variants. The relative catalytic activities (enzyme kinetics) of three functionally active human CYP2D6 allelic variants, CYP2D6.1, CYP2D6.10, and CYP2D6.17, were systematically investigated for their ability to metabolize a structurally diverse set of clinically important CYP2D6-metabolized drugs [atomoxetine, bufuralol, codeine, debrisoquine, dextromethorphan, (S)-fluoxetine, nortriptyline, and tramadol] and the effects of various CYP2D6-inhibitors [cocaine, (S)-fluoxetine, (S)-norfluoxetine, imipramine, quinidine, and thioridazine] on these three variants. The most significant difference observed was a consistent but substrate-dependent decease in the catalytic efficiencies of cDNA-expressed CYP2D6.10 and CYP2D6.17 compared with CYP2D6.1, yielding 1.32 to 27.9 and 7.33 to 80.4% of the efficiency of CYP2D6.1, respectively. The most important finding from this study is that there are mixed effects on the functionally reduced allelic variants in enzyme-substrate affinity or enzyme-inhibitor affinity, which is lower, higher, or comparable to that for CYP2D6.1. Considering the rather high frequencies of CYP2D6*10 and CYP2D6*17 alleles for Asians and African Americans, respectively, these data provide further insight into ethnic differences in CYP2D6-mediated drug metabolism. However, as with all in vitro to in vivo extrapolations, caution should be applied to the clinical consequences.

  4. 2D map projections for visualization and quantitative analysis of 3D fluorescence micrographs

    PubMed Central

    Sendra, G. Hernán; Hoerth, Christian H.; Wunder, Christian; Lorenz, Holger

    2015-01-01

    We introduce Map3-2D, a freely available software to accurately project up to five-dimensional (5D) fluorescence microscopy image data onto full-content 2D maps. Similar to the Earth’s projection onto cartographic maps, Map3-2D unfolds surface information from a stack of images onto a single, structurally connected map. We demonstrate its applicability for visualization and quantitative analyses of spherical and uneven surfaces in fixed and dynamic live samples by using mammalian and yeast cells, and giant unilamellar vesicles. Map3-2D software is available at http://www.zmbh.uni-heidelberg.de//Central_Services/Imaging_Facility/Map3-2D.html. PMID:26208256

  5. Competing coexisting phases in 2D water

    NASA Astrophysics Data System (ADS)

    Zanotti, Jean-Marc; Judeinstein, Patrick; Dalla-Bernardina, Simona; Creff, Gaëlle; Brubach, Jean-Blaise; Roy, Pascale; Bonetti, Marco; Ollivier, Jacques; Sakellariou, Dimitrios; Bellissent-Funel, Marie-Claire

    2016-05-01

    The properties of bulk water come from a delicate balance of interactions on length scales encompassing several orders of magnitudes: i) the Hydrogen Bond (HBond) at the molecular scale and ii) the extension of this HBond network up to the macroscopic level. Here, we address the physics of water when the three dimensional extension of the HBond network is frustrated, so that the water molecules are forced to organize in only two dimensions. We account for the large scale fluctuating HBond network by an analytical mean-field percolation model. This approach provides a coherent interpretation of the different events experimentally (calorimetry, neutron, NMR, near and far infra-red spectroscopies) detected in interfacial water at 160, 220 and 250 K. Starting from an amorphous state of water at low temperature, these transitions are respectively interpreted as the onset of creation of transient low density patches of 4-HBonded molecules at 160 K, the percolation of these domains at 220 K and finally the total invasion of the surface by them at 250 K. The source of this surprising behaviour in 2D is the frustration of the natural bulk tetrahedral local geometry and the underlying very significant increase in entropy of the interfacial water molecules.

  6. SEM signal emulation for 2D patterns

    NASA Astrophysics Data System (ADS)

    Sukhov, Evgenii; Muelders, Thomas; Klostermann, Ulrich; Gao, Weimin; Braylovska, Mariya

    2016-03-01

    The application of accurate and predictive physical resist simulation is seen as one important use model for fast and efficient exploration of new patterning technology options, especially if fully qualified OPC models are not yet available at an early pre-production stage. The methodology of using a top-down CD-SEM metrology to extract the 3D resist profile information, such as the critical dimension (CD) at various resist heights, has to be associated with a series of presumptions which may introduce such small, but systematic CD errors. Ideally, the metrology effects should be carefully minimized during measurement process, or if possible be taken into account through proper metrology modeling. In this paper we discuss the application of a fast SEM signal emulation describing the SEM image formation. The algorithm is applied to simulated resist 3D profiles and produces emulated SEM image results for 1D and 2D patterns. It allows estimating resist simulation quality by comparing CDs which were extracted from the emulated and from the measured SEM images. Moreover, SEM emulation is applied for resist model calibration to capture subtle error signatures through dose and defocus. Finally, it should be noted that our SEM emulation methodology is based on the approximation of physical phenomena which are taking place in real SEM image formation. This approximation allows achieving better speed performance compared to a fully physical model.

  7. Competing coexisting phases in 2D water

    PubMed Central

    Zanotti, Jean-Marc; Judeinstein, Patrick; Dalla-Bernardina, Simona; Creff, Gaëlle; Brubach, Jean-Blaise; Roy, Pascale; Bonetti, Marco; Ollivier, Jacques; Sakellariou, Dimitrios; Bellissent-Funel, Marie-Claire

    2016-01-01

    The properties of bulk water come from a delicate balance of interactions on length scales encompassing several orders of magnitudes: i) the Hydrogen Bond (HBond) at the molecular scale and ii) the extension of this HBond network up to the macroscopic level. Here, we address the physics of water when the three dimensional extension of the HBond network is frustrated, so that the water molecules are forced to organize in only two dimensions. We account for the large scale fluctuating HBond network by an analytical mean-field percolation model. This approach provides a coherent interpretation of the different events experimentally (calorimetry, neutron, NMR, near and far infra-red spectroscopies) detected in interfacial water at 160, 220 and 250 K. Starting from an amorphous state of water at low temperature, these transitions are respectively interpreted as the onset of creation of transient low density patches of 4-HBonded molecules at 160 K, the percolation of these domains at 220 K and finally the total invasion of the surface by them at 250 K. The source of this surprising behaviour in 2D is the frustration of the natural bulk tetrahedral local geometry and the underlying very significant increase in entropy of the interfacial water molecules. PMID:27185018

  8. Persistence Measures for 2d Soap Froth

    NASA Astrophysics Data System (ADS)

    Feng, Y.; Ruskin, H. J.; Zhu, B.

    Soap froths as typical disordered cellular structures, exhibiting spatial and temporal evolution, have been studied through their distributions and topological properties. Recently, persistence measures, which permit representation of the froth as a two-phase system, have been introduced to study froth dynamics at different length scales. Several aspects of the dynamics may be considered and cluster persistence has been observed through froth experiment. Using a direct simulation method, we have investigated persistent properties in 2D froth both by monitoring the persistence of survivor cells, a topologically independent measure, and in terms of cluster persistence. It appears that the area fraction behavior for both survivor and cluster persistence is similar for Voronoi froth and uniform froth (with defects). Survivor and cluster persistent fractions are also similar for a uniform froth, particularly when geometries are constrained, but differences observed for the Voronoi case appear to be attributable to the strong topological dependency inherent in cluster persistence. Survivor persistence, on the other hand, depends on the number rather than size and position of remaining bubbles and does not exhibit the characteristic decay to zero.

  9. 2D Radiative Processes Near Cloud Edges

    NASA Technical Reports Server (NTRS)

    Varnai, T.

    2012-01-01

    Because of the importance and complexity of dynamical, microphysical, and radiative processes taking place near cloud edges, the transition zone between clouds and cloud free air has been the subject of intense research both in the ASR program and in the wider community. One challenge in this research is that the one-dimensional (1D) radiative models widely used in both remote sensing and dynamical simulations become less accurate near cloud edges: The large horizontal gradients in particle concentrations imply that accurate radiative calculations need to consider multi-dimensional radiative interactions among areas that have widely different optical properties. This study examines the way the importance of multidimensional shortwave radiative interactions changes as we approach cloud edges. For this, the study relies on radiative simulations performed for a multiyear dataset of clouds observed over the NSA, SGP, and TWP sites. This dataset is based on Microbase cloud profiles as well as wind measurements and ARM cloud classification products. The study analyzes the way the difference between 1D and 2D simulation results increases near cloud edges. It considers both monochromatic radiances and broadband radiative heating, and it also examines the influence of factors such as cloud type and height, and solar elevation. The results provide insights into the workings of radiative processes and may help better interpret radiance measurements and better estimate the radiative impacts of this critical region.

  10. Design and characterization of low-loss 2D grating couplers for silicon photonics integrated circuits

    NASA Astrophysics Data System (ADS)

    Lacava, C.; Carrol, L.; Bozzola, A.; Marchetti, R.; Minzioni, P.; Cristiani, I.; Fournier, M.; Bernabe, S.; Gerace, D.; Andreani, L. C.

    2016-03-01

    We present the characterization of Silicon-on-insulator (SOI) photonic-crystal based 2D grating-couplers (2D-GCs) fabricated by CEA-Leti in the frame of the FP7 Fabulous project, which is dedicated to the realization of devices and systems for low-cost and high-performance passives-optical-networks. On the analyzed samples different test structures are present, including 2D-GC connected to another 2D-GC by different waveguides (in a Mach-Zehnder like configuration), and 2D-GC connected to two separate 2D-GCs, so as to allow a complete assessment of different parameters. Measurements were carried out using a tunable laser source operating in the extended telecom bandwidth and a fiber-based polarization controlling system at the input of device-under-test. The measured data yielded an overall fiber-to-fiber loss of 7.5 dB for the structure composed by an input 2D-GC connected to two identical 2D-GCs. This value was obtained at the peak wavelength of the grating, and the 3-dB bandwidth of the 2D-GC was assessed to be 43 nm. Assuming that the waveguide losses are negligible, so as to make a worst-case analysis, the coupling efficiency of the single 2D-GC results to be equal to -3.75 dB, constituting, to the best of our knowledge, the lowest value ever reported for a fully CMOS compatible 2D-GC. It is worth noting that both the obtained values are in good agreement with those expected by the numerical simulations performed using full 3D analysis by Lumerical FDTD-solutions.

  11. Discovery of 4-(4-(2-((5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino)-ethyl)piperazin-1-yl)quinolin-8-ol and its analogues as highly potent dopamine D2/D3 agonists and as iron chelator: In vivo activity indicates potential application in symptomatic and neuroprotective therapy for Parkinson’s Disease

    PubMed Central

    Ghosh, Balaram; Antonio, Tamara; Reith, Maarten E. A.; Dutta, Aloke K.

    2010-01-01

    The role of iron in the pathogenesis of Parkinson’s disease (PD) has been implicated strongly due to generation of oxidative stress leading to dopamine cell death. In our overall goal to develop bifunctional/multifunctional drugs, we designed dopamine D2/D3 agonist molecules with a capacity to bind to iron. Binding assays were carried out with HEK-293 cells expressing either D2 or D3 receptors with tritiated spiperone to evaluate inhibition constants (Ki). Functional activity of selected compounds was carried out with GTPγS binding assay. SAR results identified compounds (+)-19a and (−)-19b as two potent agonists for both D2 and D3 receptors (EC50 (GTPγS); D2 = 4.51 and 1.69 nM and D3 = 1.58 and 0.74 nM for (−)-19b and (+)-19a, respectively). In vitro complexation studies with 19b demonstrated efficient chelation with iron. Furthermore, the deoxyribose assay with 19b demonstrated potent antioxidant activity. In PD animal model study, (−)-19b exhibited potent in vivo activity in reversing locomotor activity in reserpinized rats and also in producing potent rotational activity in 6-OHDA lesioned rats. This reports initial development of unique lead molecules which might find potential use in symptomatic and neuroprotective treatment of PD. PMID:20146482

  12. Quantitation of protein in samples prepared for 2-D electrophoresis.

    PubMed

    Berkelman, Tom

    2008-01-01

    The concentration of protein in a sample prepared for two dimensional (2-D) electrophoretic analysis is usually determined by protein assay. Reasons for this include the following. (1) Protein quantitation ensures that the amount of protein to be separated is appropriate for the gel size and visualization method. (2) Protein quantitation facilitates comparison among similar samples, as image-based analysis is simplified when equivalent quantities of proteins have been loaded on the gels to be compared. (3) Quantitation is necessary in cases where the protein sample is labeled with dye before separation (1,2). The labeling chemistry is affected by the dye to protein ratio so it is essential to know the protein concentration before setting up the labeling reaction.A primary consideration with quantitating protein in samples prepared for 2-D electrophoresis is interference by nonprotein substances that may be present in the sample. These samples generally contain chaotropic solubilizing agents, detergents, reductants, buffers or carrier ampholytes, all of which potentially interfere with protein quantitation. The most commonly used protein assays in proteomics research are colorimetric assays in which the presence of protein causes a color change that can be measured spectrophotometrically (3). All protein assays utilize standards, a dilution series of a known concentration of a known protein, to create a standard curve. Two methods will be considered that circumvent some of the problems associated with interfering substances and are well suited for samples prepared for 2-D electrophoresis. The first method (4.1.1) relies on a color change that occurs upon binding of a dye to protein and the second (4.1.2) relies on binding and reduction of cupric ion (Cu2+) ion to cuprous ion (Cu+) by proteins.

  13. MAGNUM2D. Radionuclide Transport Porous Media

    SciTech Connect

    Langford, D.W.; Baca, R.G.

    1989-03-01

    MAGNUM2D was developed to analyze thermally driven fluid motion in the deep basalts below the Paco Basin at the Westinghouse Hanford Site. Has been used in the Basalt Waste Isolation Project to simulate nonisothermal groundwater flow in a heterogeneous anisotropic medium and heat transport in a water/rock system near a high level nuclear waste repository. Allows three representations of the hydrogeologic system: an equivalent porous continuum, a system of discrete, unfilled, and interconnecting fractures separated by impervious rock mass, and a low permeability porous continuum with several discrete, unfilled fractures traversing the medium. The calculations assume local thermodynamic equilibrium between the rock and groundwater, nonisothermal Darcian flow in the continuum portions of the rock, and nonisothermal Poiseuille flow in discrete unfilled fractures. In addition, the code accounts for thermal loading within the elements, zero normal gradient and fixed boundary conditions for both temperature and hydraulic head, and simulation of the temperature and flow independently. The Q2DGEOM preprocessor was developed to generate, modify, plot and verify quadratic two dimensional finite element geometries. The BCGEN preprocessor generates the boundary conditions for head and temperature and ICGEN generates the initial conditions. The GRIDDER postprocessor interpolates nonregularly spaced nodal flow and temperature data onto a regular rectangular grid. CONTOUR plots and labels contour lines for a function of two variables and PARAM plots cross sections and time histories for a function of time and one or two spatial variables. NPRINT generates data tables that display the data along horizontal or vertical cross sections. VELPLT differentiates the hydraulic head and buoyancy data and plots the velocity vectors. The PATH postprocessor plots flow paths and computes the corresponding travel times.

  14. MAGNUM2D. Radionuclide Transport Porous Media

    SciTech Connect

    Langford, D.W.; Baca, R.G.

    1988-08-01

    MAGNUM2D was developed to analyze thermally driven fluid motion in the deep basalts below the Paco Basin at the Westinghouse Hanford Site. Has been used in the Basalt Waste Isolation Project to simulate nonisothermal groundwater flow in a heterogeneous anisotropic medium and heat transport in a water/rock system near a high level nuclear waste repository. Allows three representations of the hydrogeologic system: an equivalent porous continuum, a system of discrete, unfilled, and interconnecting fractures separated by impervious rock mass, and a low permeability porous continuum with several discrete, unfilled fractures traversing the medium. The calculation assumes local thermodynamic equilibrium between the rock and groundwater, nonisothermal Darcian flow in the continuum portions of the rock, and nonisothermal Poiseuille flow in discrete unfilled fractures. In addition, the code accounts for thermal loading within the elements, zero normal gradient and fixed boundary conditions for both temperature and hydraulic head, and simulation of the temperature and flow independently. The Q2DGEOM preprocessor was developed to generate, modify, plot and verify quadratic two dimensional finite element geometries. The BCGEN preprocessor generates the boundary conditions for head and temperature and ICGEN generates the initial conditions. The GRIDDER postprocessor interpolates nonregularly spaced nodal flow and temperature data onto a regular rectangular grid. CONTOUR plots and labels contour lines for a function of two variables and PARAM plots cross sections and time histories for a function of time and one or two spatial variables. NPRINT generates data tables that display the data along horizontal or vertical cross sections. VELPLT differentiates the hydraulic head and buoyancy data and plots the velocity vectors. The PATH postprocessor plots flow paths and computes the corresponding travel times.

  15. 2-D Animation's Not Just for Mickey Mouse.

    ERIC Educational Resources Information Center

    Weinman, Lynda

    1995-01-01

    Discusses characteristics of two-dimensional (2-D) animation; highlights include character animation, painting issues, and motion graphics. Sidebars present Silicon Graphics animations tools and 2-D animation programs for the desktop computer. (DGM)

  16. 2D discrete Fourier transform on sliding windows.

    PubMed

    Park, Chun-Su

    2015-03-01

    Discrete Fourier transform (DFT) is the most widely used method for determining the frequency spectra of digital signals. In this paper, a 2D sliding DFT (2D SDFT) algorithm is proposed for fast implementation of the DFT on 2D sliding windows. The proposed 2D SDFT algorithm directly computes the DFT bins of the current window using the precalculated bins of the previous window. Since the proposed algorithm is designed to accelerate the sliding transform process of a 2D input signal, it can be directly applied to computer vision and image processing applications. The theoretical analysis shows that the computational requirement of the proposed 2D SDFT algorithm is the lowest among existing 2D DFT algorithms. Moreover, the output of the 2D SDFT is mathematically equivalent to that of the traditional DFT at all pixel positions.

  17. Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

    NASA Astrophysics Data System (ADS)

    Li, Jun; Guo, Hua

    2015-12-01

    A globally accurate full-dimensional potential energy surface (PES) for the OH + CH4 → H2O + CH3 reaction is developed using the permutation invariant polynomial-neural network approach based on ˜135 000 points at the level of correlated coupled cluster singles, doubles, and perturbative triples level with the augmented correlation consistent polarized valence triple-zeta basis set. The total root mean square fitting error is only 3.9 meV or 0.09 kcal/mol. This PES is shown to reproduce energies, geometries, and harmonic frequencies of stationary points along the reaction path. Kinetic and dynamical calculations on the PES indicated a good agreement with the available experimental data.

  18. Results of the integration of a transonic full-potential analysis program with a free-wake lifting-line program for hovering rotors

    NASA Technical Reports Server (NTRS)

    Chung, Song-Young

    1987-01-01

    The hovering performance predictions of the TFAR1 and OPLIN codes and the experimental data are discussed. The TFAR1 program solves the full-potential equation in a rotor-fixed coordinate system by use of the line relaxation method. The OPLIN program calculates the positions of wake vortices and rotor performance using the influence-coefficient-and-lifing-line method. The two programs are combined by adding the induced velocities from the OPLIN code to the near flow-field of the rotor from the TFAR1 code. Results show that the TFAR1 program converges better with the downwash-coupling method than the twist correction method to include the wake downwash.

  19. NIKE2D96. Static & Dynamic Response of 2D Solids

    SciTech Connect

    Raboin, P.; Engelmann, B.; Halquist, J.O.

    1992-01-24

    NIKE2D is an implicit finite-element code for analyzing the finite deformation, static and dynamic response of two-dimensional, axisymmetric, plane strain, and plane stress solids. The code is fully vectorized and available on several computing platforms. A number of material models are incorporated to simulate a wide range of material behavior including elasto-placicity, anisotropy, creep, thermal effects, and rate dependence. Slideline algorithms model gaps and sliding along material interfaces, including interface friction, penetration and single surface contact. Interactive-graphics and rezoning is included for analyses with large mesh distortions. In addition to quasi-Newton and arc-length procedures, adaptive algorithms can be defined to solve the implicit equations using the solution language ISLAND. Each of these capabilities and more make NIKE2D a robust analysis tool.

  20. Soft exfoliation of 2D SnO with size-dependent optical properties

    NASA Astrophysics Data System (ADS)

    Singh, Mandeep; Della Gaspera, Enrico; Ahmed, Taimur; Walia, Sumeet; Ramanathan, Rajesh; van Embden, Joel; Mayes, Edwin; Bansal, Vipul

    2017-06-01

    Two-dimensional (2D) materials have recently gained unprecedented attention as potential candidates for next-generation (opto)electronic devices due to their fascinating optical and electrical properties. Tin monoxide, SnO, is an important p-type semiconductor with applications across photocatalysis (water splitting) and electronics (transistors). However, despite its potential in several important technological applications, SnO remains underexplored in its 2D form. Here we present a soft exfoliation strategy to produce 2D SnO nanosheets with tunable optical and electrical properties. Our approach involves the initial synthesis of layered SnO microspheres, which are readily exfoliated through a low-power sonication step to form high quality SnO nanosheets. We demonstrate that the properties of 2D SnO are strongly dependent on its dimensions. As verified through optical absorption and photoluminescence studies, a strong size-dependent quantum confinement effect in 2D SnO leads to substantial variation in its optical and electrical properties. This results in a remarkable (>1 eV) band gap widening in atomically thin SnO. Through photoconductivity measurements, we further validate a strong correlation between the quantum-confined properties of 2D SnO and the selective photoresponse of atomically thin sheets in the high energy UV light. Such tunable semiconducting properties of 2D SnO could be exploited for a variety of applications including photocatalysis, photovoltaics and optoelectronics in general.

  1. Generates 2D Input for DYNA NIKE & TOPAZ

    SciTech Connect

    Hallquist, J. O.; Sanford, Larry

    1996-07-15

    MAZE is an interactive program that serves as an input and two-dimensional mesh generator for DYNA2D, NIKE2D, TOPAZ2D, and CHEMICAL TOPAZ2D. MAZE also generates a basic template for ISLAND input. MAZE has been applied to the generation of input data to study the response of two-dimensional solids and structures undergoing finite deformations under a wide variety of large deformation transient dynamic and static problems and heat transfer analyses.

  2. MAZE96. Generates 2D Input for DYNA NIKE & TOPAZ

    SciTech Connect

    Sanford, L.; Hallquist, J.O.

    1992-02-24

    MAZE is an interactive program that serves as an input and two-dimensional mesh generator for DYNA2D, NIKE2D, TOPAZ2D, and CHEMICAL TOPAZ2D. MAZE also generates a basic template for ISLAND input. MAZE has been applied to the generation of input data to study the response of two-dimensional solids and structures undergoing finite deformations under a wide variety of large deformation transient dynamic and static problems and heat transfer analyses.

  3. 2-D Modeling of Nanoscale MOSFETs: Non-Equilibrium Green's Function Approach

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan

    2001-01-01

    We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Electron-electron interaction is treated within Hartree approximation by solving NEGF and Poisson equations self-consistently. For the calculations presented here, parallelization is performed by distributing the solution of NEGF equations to various processors, energy wise. We present simulation of the "benchmark" MIT 25nm and 90nm MOSFETs and compare our results to those from the drift-diffusion simulator and the quantum-corrected results available. In the 25nm MOSFET, the channel length is less than ten times the electron wavelength, and the electron scattering time is comparable to its transit time. Our main results are: (1) Simulated drain subthreshold current characteristics are shown, where the potential profiles are calculated self-consistently by the corresponding simulation methods. The current predicted by our quantum simulation has smaller subthreshold slope of the Vg dependence which results in higher threshold voltage. (2) When gate oxide thickness is less than 2 nm, gate oxide leakage is a primary factor which determines off-current of a MOSFET (3) Using our 2-D NEGF simulator, we found several ways to drastically decrease oxide leakage current without compromising drive current. (4) Quantum mechanically calculated electron density is much smaller than the background doping density in the poly silicon gate region near oxide interface. This creates an additional effective gate voltage. Different ways to. include this effect approximately will be discussed.

  4. Fast acceleration of 2D wave propagation simulations using modern computational accelerators.

    PubMed

    Wang, Wei; Xu, Lifan; Cavazos, John; Huang, Howie H; Kay, Matthew

    2014-01-01

    Recent developments in modern computational accelerators like Graphics Processing Units (GPUs) and coprocessors provide great opportunities for making scientific applications run faster than ever before. However, efficient parallelization of scientific code using new programming tools like CUDA requires a high level of expertise that is not available to many scientists. This, plus the fact that parallelized code is usually not portable to different architectures, creates major challenges for exploiting the full capabilities of modern computational accelerators. In this work, we sought to overcome these challenges by studying how to achieve both automated parallelization using OpenACC and enhanced portability using OpenCL. We applied our parallelization schemes using GPUs as well as Intel Many Integrated Core (MIC) coprocessor to reduce the run time of wave propagation simulations. We used a well-established 2D cardiac action potential model as a specific case-study. To the best of our knowledge, we are the first to study auto-parallelization of 2D cardiac wave propagation simulations using OpenACC. Our results identify several approaches that provide substantial speedups. The OpenACC-generated GPU code achieved more than 150x speedup above the sequential implementation and required the addition of only a few OpenACC pragmas to the code. An OpenCL implementation provided speedups on GPUs of at least 200x faster than the sequential implementation and 30x faster than a parallelized OpenMP implementation. An implementation of OpenMP on Intel MIC coprocessor provided speedups of 120x with only a few code changes to the sequential implementation. We highlight that OpenACC provides an automatic, efficient, and portable approach to achieve parallelization of 2D cardiac wave simulations on GPUs. Our approach of using OpenACC, OpenCL, and OpenMP to parallelize this particular model on modern computational accelerators should be applicable to other computational models of

  5. Fast Acceleration of 2D Wave Propagation Simulations Using Modern Computational Accelerators

    PubMed Central

    Wang, Wei; Xu, Lifan; Cavazos, John; Huang, Howie H.; Kay, Matthew

    2014-01-01

    Recent developments in modern computational accelerators like Graphics Processing Units (GPUs) and coprocessors provide great opportunities for making scientific applications run faster than ever before. However, efficient parallelization of scientific code using new programming tools like CUDA requires a high level of expertise that is not available to many scientists. This, plus the fact that parallelized code is usually not portable to different architectures, creates major challenges for exploiting the full capabilities of modern computational accelerators. In this work, we sought to overcome these challenges by studying how to achieve both automated parallelization using OpenACC and enhanced portability using OpenCL. We applied our parallelization schemes using GPUs as well as Intel Many Integrated Core (MIC) coprocessor to reduce the run time of wave propagation simulations. We used a well-established 2D cardiac action potential model as a specific case-study. To the best of our knowledge, we are the first to study auto-parallelization of 2D cardiac wave propagation simulations using OpenACC. Our results identify several approaches that provide substantial speedups. The OpenACC-generated GPU code achieved more than speedup above the sequential implementation and required the addition of only a few OpenACC pragmas to the code. An OpenCL implementation provided speedups on GPUs of at least faster than the sequential implementation and faster than a parallelized OpenMP implementation. An implementation of OpenMP on Intel MIC coprocessor provided speedups of with only a few code changes to the sequential implementation. We highlight that OpenACC provides an automatic, efficient, and portable approach to achieve parallelization of 2D cardiac wave simulations on GPUs. Our approach of using OpenACC, OpenCL, and OpenMP to parallelize this particular model on modern computational accelerators should be applicable to other computational models of wave propagation in

  6. 2-D Modeling of Nanoscale MOSFETs: Non-Equilibrium Green's Function Approach

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan

    2001-01-01

    We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Electron-electron interaction is treated within Hartree approximation by solving NEGF and Poisson equations self-consistently. For the calculations presented here, parallelization is performed by distributing the solution of NEGF equations to various processors, energy wise. We present simulation of the "benchmark" MIT 25nm and 90nm MOSFETs and compare our results to those from the drift-diffusion simulator and the quantum-corrected results available. In the 25nm MOSFET, the channel length is less than ten times the electron wavelength, and the electron scattering time is comparable to its transit time. Our main results are: (1) Simulated drain subthreshold current characteristics are shown, where the potential profiles are calculated self-consistently by the corresponding simulation methods. The current predicted by our quantum simulation has smaller subthreshold slope of the Vg dependence which results in higher threshold voltage. (2) When gate oxide thickness is less than 2 nm, gate oxide leakage is a primary factor which determines off-current of a MOSFET (3) Using our 2-D NEGF simulator, we found several ways to drastically decrease oxide leakage current without compromising drive current. (4) Quantum mechanically calculated electron density is much smaller than the background doping density in the poly silicon gate region near oxide interface. This creates an additional effective gate voltage. Different ways to. include this effect approximately will be discussed.

  7. A Planar Quantum Transistor Based on 2D-2D Tunneling in Double Quantum Well Heterostructures

    SciTech Connect

    Baca, W.E.; Blount, M.A.; Hafich, M.J.; Lyo, S.K.; Moon, J.S.; Reno, J.L.; Simmons, J.A.; Wendt, J.R.

    1998-12-14

    We report on our work on the double electron layer tunneling transistor (DELTT), based on the gate-control of two-dimensional -- two-dimensional (2D-2D) tunneling in a double quantum well heterostructure. While previous quantum transistors have typically required tiny laterally-defined features, by contrast the DELTT is entirely planar and can be reliably fabricated in large numbers. We use a novel epoxy-bond-and-stop-etch (EBASE) flip-chip process, whereby submicron gating on opposite sides of semiconductor epitaxial layers as thin as 0.24 microns can be achieved. Because both electron layers in the DELTT are 2D, the resonant tunneling features are unusually sharp, and can be easily modulated with one or more surface gates. We demonstrate DELTTs with peak-to-valley ratios in the source-drain I-V curve of order 20:1 below 1 K. Both the height and position of the resonant current peak can be controlled by gate voltage over a wide range. DELTTs with larger subband energy offsets ({approximately} 21 meV) exhibit characteristics that are nearly as good at 77 K, in good agreement with our theoretical calculations. Using these devices, we also demonstrate bistable memories operating at 77 K. Finally, we briefly discuss the prospects for room temperature operation, increases in gain, and high-speed.

  8. Controlling Structural Anisotropy of Anisotropic 2D Layers in Pseudo-1D/2D Material Heterojunctions.

    PubMed

    Chen, Bin; Wu, Kedi; Suslu, Aslihan; Yang, Sijie; Cai, Hui; Yano, Aliya; Soignard, Emmanuel; Aoki, Toshihiro; March, Katia; Shen, Yuxia; Tongay, Sefaattin

    2017-07-10

    Chemical vapor deposition and growth dynamics of highly anisotropic 2D lateral heterojunctions between pseudo-1D ReS2 and isotropic WS2 monolayers are reported for the first time. Constituent ReS2 and WS2 layers have vastly different atomic structure, crystallizing in anisotropic 1T' and isotropic 2H phases, respectively. Through high-resolution scanning transmission electron microscopy, electron energy loss spectroscopy, and angle-resolved Raman spectroscopy, this study is able to provide the very first atomic look at intimate interfaces between these dissimilar 2D materials. Surprisingly, the results reveal that ReS2 lateral heterojunctions to WS2 produce well-oriented (highly anisotropic) Re-chains perpendicular to WS2 edges. When vertically stacked, Re-chains orient themselves along the WS2 zigzag direction, and consequently, Re-chains exhibit six-fold rotation, resulting in loss of macroscopic scale anisotropy. The degree of anisotropy of ReS2 on WS2 largely depends on the domain size, and decreases for increasing domain size due to randomization of Re-chains and formation of ReS2 subdomains. Present work establishes the growth dynamics of atomic junctions between novel anisotropic/isotropic 2D materials, and overall results mark the very first demonstration of control over anisotropy direction, which is a significant leap forward for large-scale nanomanufacturing of anisotropic systems. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Kinetics and dynamics of the C((3)P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface.

    PubMed

    Li, Jun; Xie, Changjian; Guo, Hua

    2017-08-30

    A full dimensional accurate potential energy surface (PES) for the C((3)P) and H2O reaction is developed based on ∼34 000 data points calculated at the level of the explicitly correlated unrestricted coupled cluster method with single, double, and perturbative triple excitations with the augmented correlation-consistent polarized triple zeta basis set (CCSD(T)-F12a/AVTZ). The PES is invariant with respect to the permutation of the two hydrogen atoms and the total root mean square error (RMSE) of the fit is only 0.31 kcal mol(-1). The PES features two barriers in the entrance channel and several potential minima, as well as multiple product channels. The rate coefficients of this reaction calculated using a transition-state theory and quasi-classical trajectory (QCT) method are small near room temperature, consistent with experiments. The reaction dynamics is also investigated with QCT on the new PES, which found that the reactivity is constrained by the entrance barriers and the final product branching is not statistical.

  10. A full-dimension intra- and inter-molecular ab initio potential energy surface and predicted infrared spectra for H2O-He

    NASA Astrophysics Data System (ADS)

    Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Li, Hui

    2016-12-01

    A full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H2O-He, which explicitly incorporates dependence on the intra-molecular (Q1,Q2,Q3) normal-mode coordinates of the H2O monomer has been calculated in this work. In addition, three analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averaged interaction energies for the (v1,v2,v3) = (0, 0, 0), (0, 0, 1) and (0, 1, 0) states of H2O to the three-dimensional Morse/long-range potential function. Each vibrationally averaged PES fitted to 578 points has root-mean-square (rms) deviation smaller than 0.1 cm-1, and required only 53 parameters. With the 3D PESs of the H2O-He dimer system, we employed the combined radial discrete variable representation/angular finite basis representation method and Lanczos algorithm to calculate rovibrational energy levels. The rovibrational spectra and their relative intensities for the H2O-He complex have been predicted for the first time.

  11. Effects of coal combustion residues on survival, antioxidant potential, and genotoxicity resulting from full-lifecycle exposure of grass shrimp (Palaemonetes pugio Holthius).

    PubMed

    Kuzmick, Danika M; Mitchelmore, Carys L; Hopkins, William A; Rowe, Christopher L

    2007-02-01

    Coal combustion residues (CCRs), largely derived from coal-fired electrical generation, are rich in numerous trace elements that have the potential to induce sublethal effects including oxidative stress, alterations in antioxidant status and DNA single strand breaks (SSB). CCRs are frequently discharged into natural and man-made aquatic systems. As the effects of CCRs have received relatively little attention in estuarine systems, the estuarine grass shrimp, Palaemonetes pugio, was chosen for this study. Grass shrimp were exposed in the laboratory to CCR-enriched sediments and food over a full life cycle. Survival to metamorphosis was significantly reduced in CCR-exposed larvae (17+/-4 versus 70+/-13% in the controls) but not in the juveniles or adults. The COMET assay, a general but sensitive assay for genotoxicity, was used to quantify DNA SSB in the adults. Total antioxidant potential was examined to assess the overall antioxidant scavenging capacity of CCR-exposed and non-exposed adult grass shrimp. Grass shrimp exposed to CCR significantly accumulated selenium and cadmium compared to unexposed shrimp, although an inverse relationship was seen for mercury accumulation. Chronic CCR exposure caused DNA SSB in hepatopancreas cells, as evidenced by the significantly increased percent tail DNA, tail moment, and tail length as compared to reference shrimp. However, no significant difference was observed in total antioxidant potential. Our findings suggest that genotoxicity may be an important mode of toxicity of CCR, and that DNA SSB may serve as a useful biomarker of exposure and effect of this very common, complex waste stream.

  12. The Origins of - and Inter-Molecular Vibrational Couplings: a Case Study of H_2O-Ar on Full and Reduced-Dimensional Potential Energy Surface

    NASA Astrophysics Data System (ADS)

    Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Li, Hui

    2016-06-01

    The origin and strength of intra- and inter-molecular vibrational coupling is difficult to probe by direct experimental observations. However, explicitly including or not including some specific intramolecular vibrational modes to study intermolecular interaction provides a precise theoretical way to examine the effects of anharmonic coupling between modes. In this work, a full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H_2O-Ar, which explicitly incorporates interdependence on the intramolecular normal-mode coordinates of the H_2O monomer, has been calculated. In addition, four analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averaged interaction energies for the (νb{1},νb{2},νb{3})=(0,0,0),(0,0,1),(1,0,0),(0,1,0) states of H_2O to the three-dimensional Morse/long-range potential function. The resulting vibrationally averaged PESs provide good representations of the experimental infrared data, with RMS discrepancies smaller than 0.02 wn for all three rotational branches of the asymmetric stretch fundamental transitions. The infrared band origin shifts associated with three fundamental bands of H_2O in H_2O-Ar complex are predicted for the first time and are found to be in good agreement with the (extrapolated) experimental values. Upon introduction of additional intramolecular degrees of freedom into the intermolecular potential energy surface, there is clear spectroscopic evidence of intra- and intermolecular vibrational couplings. J. Chem. Phys., 144, 014301 (2016)

  13. Polymer ultrapermeability from the inefficient packing of 2D chains

    NASA Astrophysics Data System (ADS)

    Rose, Ian; Bezzu, C. Grazia; Carta, Mariolino; Comesaña-Gándara, Bibiana; Lasseuguette, Elsa; Ferrari, M. Chiara; Bernardo, Paola; Clarizia, Gabriele; Fuoco, Alessio; Jansen, Johannes C.; Hart, Kyle E.; Liyana-Arachchi, Thilanga P.; Colina, Coray M.; McKeown, Neil B.

    2017-09-01

    The promise of ultrapermeable polymers, such as poly(trimethylsilylpropyne) (PTMSP), for reducing the size and increasing the efficiency of membranes for gas separations remains unfulfilled due to their poor selectivity. We report an ultrapermeable polymer of intrinsic microporosity (PIM-TMN-Trip) that is substantially more selective than PTMSP. From molecular simulations and experimental measurement we find that the inefficient packing of the two-dimensional (2D) chains of PIM-TMN-Trip generates a high concentration of both small (<0.7 nm) and large (0.7-1.0 nm) micropores, the former enhancing selectivity and the latter permeability. Gas permeability data for PIM-TMN-Trip surpass the 2008 Robeson upper bounds for O2/N2, H2/N2, CO2/N2, H2/CH4 and CO2/CH4, with the potential for biogas purification and carbon capture demonstrated for relevant gas mixtures. Comparisons between PIM-TMN-Trip and structurally similar polymers with three-dimensional (3D) contorted chains confirm that its additional intrinsic microporosity is generated from the awkward packing of its 2D polymer chains in a 3D amorphous solid. This strategy of shape-directed packing of chains of microporous polymers may be applied to other rigid polymers for gas separations.

  14. Asymmetric 2D spatial beam filtering by photonic crystals

    NASA Astrophysics Data System (ADS)

    Gailevicius, D.; Purlys, V.; Maigyte, L.; Gaizauskas, E.; Peckus, M.; Gadonas, R.; Staliunas, K.

    2016-04-01

    Spatial filtering techniques are important for improving the spatial quality of light beams. Photonic crystals (PhCs) with a selective spatial (angular) transmittance can also provide spatial filtering with the added benefit transversal symmetries, submillimeter dimensions and monolithic integration in other devices, such as micro-lasers or semiconductor lasers. Workable bandgap PhC configurations require a modulated refractive index with period lengths that are approximately less than the wavelength of radiation. This imposes technical limitations, whereby the available direct laser write (DLW) fabrication techniques are limited in resolution and refractive index depth. If, however, a deflection mechanism is chosen instead, a functional filter PhC can be produced that is operational in the visible wavelength regime. For deflection based PhCs glass is an attractive choice as it is highly stable medium. 2D and 3D PhC filter variations have already been produced on soda-lime glass. However, little is known about how to control the scattering of PhCs when approaching the smallest period values. Here we look into the internal structure of the initially symmetric geometry 2D PhCs and associating it with the resulting transmittance spectra. By varying the DLW fabrication beam parameters and scanning algorithms, we show that such PhCs contain layers that are comprised of semi-tilted structure voxels. We show the appearance of asymmetry can be compensated in order to circumvent some negative effects at the cost of potentially maximum scattering efficiency.

  15. Polymer ultrapermeability from the inefficient packing of 2D chains.

    PubMed

    Rose, Ian; Bezzu, C Grazia; Carta, Mariolino; Comesaña-Gándara, Bibiana; Lasseuguette, Elsa; Ferrari, M Chiara; Bernardo, Paola; Clarizia, Gabriele; Fuoco, Alessio; Jansen, Johannes C; Hart, Kyle E; Liyana-Arachchi, Thilanga P; Colina, Coray M; McKeown, Neil B

    2017-09-01

    The promise of ultrapermeable polymers, such as poly(trimethylsilylpropyne) (PTMSP), for reducing the size and increasing the efficiency of membranes for gas separations remains unfulfilled due to their poor selectivity. We report an ultrapermeable polymer of intrinsic microporosity (PIM-TMN-Trip) that is substantially more selective than PTMSP. From molecular simulations and experimental measurement we find that the inefficient packing of the two-dimensional (2D) chains of PIM-TMN-Trip generates a high concentration of both small (<0.7 nm) and large (0.7-1.0 nm) micropores, the former enhancing selectivity and the latter permeability. Gas permeability data for PIM-TMN-Trip surpass the 2008 Robeson upper bounds for O2/N2, H2/N2, CO2/N2, H2/CH4 and CO2/CH4, with the potential for biogas purification and carbon capture demonstrated for relevant gas mixtures. Comparisons between PIM-TMN-Trip and structurally similar polymers with three-dimensional (3D) contorted chains confirm that its additional intrinsic microporosity is generated from the awkward packing of its 2D polymer chains in a 3D amorphous solid. This strategy of shape-directed packing of chains of microporous polymers may be applied to other rigid polymers for gas separations.

  16. The effects of aging on haptic 2D shape recognition.

    PubMed

    Overvliet, Krista E; Wagemans, J; Krampe, Ralf T

    2013-12-01

    We use the image-mediation model (Klatzky & Lederman, 1987) as a framework to investigate potential sources of adult age differences in the haptic recognition of two-dimensional (2D) shapes. This model states that the low-resolution, temporally sequential, haptic input is translated into a visual image, which is then reperceived through the visual processors, before it is matched against a long-term memory representation and named. In three experiments we tested groups of 12 older (mean age 73.11) and three groups of 12 young adults (mean age 22.80) each. In Experiment 1 we confirm age-related differences in haptic 2D shape recognition, and we show the typical age × complexity interaction. In Experiment 2 we show that if we facilitate the visual translation process, age differences become smaller, but only with simple shapes and not with the more complex everyday objects. In Experiment 3 we target the last step in the model (matching and naming) for complex stimuli. We found that age differences in exploration time were considerably reduced when this component process was facilitated by providing a category name. We conclude that the image-mediation model can explain adult-age differences in haptic recognition, particularly if the role of working memory in forming the transient visual image is considered. Our findings suggest that sensorimotor skills thought to rely on peripheral processes for the most part are critically constrained by age-related changes in central processing capacity in later adulthood.

  17. Predicting abnormal pressure from 2-D seismic velocity modeling

    SciTech Connect

    Grauls, D.; Dunand, J.P.; Beaufort, D.

    1995-12-01

    Seismic velocities are the only data available, before drilling, on which to base a quantitative, present-day estimate of abnormal pressure. Recent advances in seismic velocity processing have enabled them to obtain, using an in-house approach, an optimized 2-D interval velocity field and consequently to better define the lateral extension of pressure regimes. The methodology, interpretation and quantification of overpressure-related anomalies are supported by case studies, selected in sand-shale dominated Tertiary basins, offshore West Africa. Another advantage of this approach is that it can also account for the presence of reservoir-potential intervals at great depth and thus provide significant insight, from a prospective standpoint, into very poorly explored areas. Although at the outset the 2-D seismic tool legitimately merits being favored, optimization of the final predictive pressure model, prior to drilling, will depend upon the success of its combined use with other concepts and approaches, pertaining to structural geology, sedimentology, rock mechanics and fluid dynamics.

  18. 2D Seismic Reflection Data across Central Illinois

    SciTech Connect

    Smith, Valerie; Leetaru, Hannes

    2014-09-30

    In a continuing collaboration with the Midwest Geologic Sequestration Consortium (MGSC) on the Evaluation of the Carbon Sequestration Potential of the Cambro-Ordovician Strata of the Illinois and Michigan Basins project, Schlumberger Carbon Services and WesternGeco acquired two-dimensional (2D) seismic data in the Illinois Basin. This work included the design, acquisition and processing of approximately 125 miles of (2D) seismic reflection surveys running west to east in the central Illinois Basin. Schlumberger Carbon Services and WesternGeco oversaw the management of the field operations (including a pre-shoot planning, mobilization, acquisition and de-mobilization of the field personnel and equipment), procurement of the necessary permits to conduct the survey, post-shoot closure, processing of the raw data, and provided expert consultation as needed in the interpretation of the delivered product. Three 2D seismic lines were acquired across central Illinois during November and December 2010 and January 2011. Traversing the Illinois Basin, this 2D seismic survey was designed to image the stratigraphy of the Cambro-Ordovician sections and also to discern the basement topography. Prior to this survey, there were no regionally extensive 2D seismic data spanning this section of the Illinois Basin. Between the NW side of Morgan County and northwestern border of Douglas County, these seismic lines ran through very rural portions of the state. Starting in Morgan County, Line 101 was the longest at 93 miles in length and ended NE of Decatur, Illinois. Line 501 ran W-E from the Illinois Basin – Decatur Project (IBDP) site to northwestern Douglas County and was 25 miles in length. Line 601 was the shortest and ran N-S past the IBDP site and connected lines 101 and 501. All three lines are correlated to well logs at the IBDP site. Originally processed in 2011, the 2D seismic profiles exhibited a degradation of signal quality below ~400 millisecond (ms) which made

  19. 2D Quantum Transport Modeling in Nanoscale MOSFETs

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, B.

    2001-01-01

    We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions, oxide tunneling and phase-breaking scattering are treated on an equal footing. Electron bandstructure is treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. These results are consistent with 1D Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller leakage current than the longer gate length device without a significant trade-off in on-current.

  20. Magnetic gating of a 2D topological insulator

    NASA Astrophysics Data System (ADS)

    Dang, Xiaoqian; Burton, J. D.; Tsymbal, Evgeny Y.

    2016-09-01

    Deterministic control of transport properties through manipulation of spin states is one of the paradigms of spintronics. Topological insulators offer a new playground for exploring interesting spin-dependent phenomena. Here, we consider a ferromagnetic ‘gate’ representing a magnetic adatom coupled to the topologically protected edge state of a two-dimensional (2D) topological insulator to modulate the electron transmission of the edge state. Due to the locked spin and wave vector of the transport electrons the transmission across the magnetic gate depends on the mutual orientation of the adatom magnetic moment and the current. If the Fermi energy matches an exchange-split bound state of the adatom, the electron transmission can be blocked due to the full back scattering of the incident wave. This antiresonance behavior is controlled by the adatom magnetic moment orientation so that the transmission of the edge state can be changed from 1 to 0. Expanding this consideration to a ferromagnetic gate representing a 1D chain of atoms shows a possibility to control the spin-dependent current of a strip of a 2D topological insulator by magnetization orientation of the ferromagnetic gate.

  1. 2D Quantum Transport Modeling in Nanoscale MOSFETs

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, B.

    2001-01-01

    We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions, oxide tunneling and phase-breaking scattering are treated on an equal footing. Electron bandstructure is treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. These results are consistent with 1D Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller leakage current than the longer gate length device without a significant trade-off in on-current.

  2. Marginal fluctuations as instantons on M2/D2-branes

    NASA Astrophysics Data System (ADS)

    Naghdi, M.

    2014-03-01

    We introduce some (anti-) M/D-branes through turning on the corresponding field strengths of the 11- and 10-dimensional supergravity theories over spaces, where we use and for the internal spaces. Indeed, when we add M2/D2-branes on the same directions with the near horizon branes of the Aharony-Bergman-Jafferis-Maldacena model, all symmetries and supersymmetries are preserved trivially. In this case, we obtain a localized object just in the horizon. This normalizable bulk massless scalar mode is a singlet of and , and it agrees with a marginal boundary operator of the conformal dimension of . However, after performing a special conformal transformation, we see that the solution is localized in the Euclideanized space and is attributable to the included anti-M2/D2-branes, which are also necessary to ensure that there is no back-reaction. The resultant theory now breaks all supersymmetries to , while the other symmetries are so preserved. The dual boundary operator is then set up from the skew-whiffing of the representations and for the supercharges and scalars, respectively, while the fermions remain fixed in of the original theory. Besides, we also address another alternate bulk to boundary matching procedure through turning on one of the gauge fields of the full gauge group along the same lines with a similar situation to the one faced in the AdS/CFT correspondence. The latter approach covers the difficulty already faced with in the bulk-boundary matching procedure for as well.

  3. Mass loss in 2D rotating stellar models

    SciTech Connect

    Lovekin, Caterine; Deupree, Bob

    2010-10-05

    Radiatively driven mass loss is an important factor in the evolution of massive stars . The mass loss rates depend on a number of stellar parameters, including the effective temperature and luminosity. Massive stars are also often rapidly rotating, which affects their structure and evolution. In sufficiently rapidly rotating stars, both the effective temperature and radius vary significantly as a function of latitude, and hence mass loss rates can vary appreciably between the poles and the equator. In this work, we discuss the addition of mass loss to a 2D stellar evolution code (ROTORC) and compare evolution sequences with and without mass loss. Preliminary results indicate that a full 2D calculation of mass loss using the local effective temperature and luminosity can significantly affect the distribution of mass loss in rotating main sequence stars. More mass is lost from the pole than predicted by 1D models, while less mass is lost at the equator. This change in the distribution of mass loss will affect the angular momentum loss, the surface temperature and luminosity, and even the interior structure of the star. After a single mass loss event, these effects are small, but can be expected to accumulate over the course of the main sequence evolution.

  4. A Web-Based Climate Change Drought Decision Support System (C2D2S2)

    NASA Astrophysics Data System (ADS)

    Aggett, G. R.

    2008-12-01

    Water managers are increasingly recognizing climate change as a significant issue and are requesting detailed information about potential hydrologic impacts suitable for inclusion in planning. For operational forecasts of streamflow, physically-based hydrologic models that can integrate critical parameters from climate change forecasts are required, as they can be used to directly relate altered temperature regimes to changes in snowpack, streamflow timing, and other effects. Available studies, however, are most often academic in nature and have the added limitation of being incompatible with agency specific water management models or the streamflow period of interest. Commissioning of a study focused on a specific system is generally prohibitively expensive for most municipalities and agencies. This study thus focused on the design and development of a prototype web-based Climate Change Drought Decision Support System (C2D2S2) to enable water managers at various operational- and time-scales to rapidly assess the impact of predicted climate change on natural flows at critical nodes along a river network. Results presented here highlight development of the system, specifically determination of the full range of elements required to build and support C2D2S2 including data, methods, tools and infrastructure necessary to power a full system capable of providing widespread and low-cost access to tools that can be used to generate scenarios of future streamflow over the internet. Results also stress the need for close interaction with, and feedback from stakeholders during development. This participation is critical to ensure potential users can use the tool effectively, and that data products are understandable in the context of operational water management decisions.

  5. Spatial inhomogeneity and temporal dynamics of a 2D electron gas in interaction with a 2D adatom gas.

    PubMed

    Cheynis, F; Curiotto, S; Leroy, F; Müller, P

    2017-09-06

    Fundamental interest for 2D electron gas (2DEG) systems has been recently renewed with the advent of 2D materials and their potential high-impact applications in optoelectronics. Here, we investigate a 2DEG created by the electron transfer from a Ag adatom gas deposited on a Si(111) [Formula: see text]-Ag surface to an electronic surface state. Using low-energy electron microscopy (LEEM), we measure the Ag adatom gas concentration and the 2DEG-induced charge transfer. We demonstrate a linear dependence of the surface work function change on the Ag adatom gas concentration. A breakdown of the linear relationship is induced by the occurrence of the Ag adatom gas superstructure identified as Si(111) [Formula: see text]-Ag only observed below room temperature. We evidence below room temperature a confinement of the 2DEG on atomic terraces characterised by spatial inhomogeneities of the 2DEG-induced charge transfer along with temporal fluctuations. These variations mirror the Ag adatom gas concentration changes induced by the growth of 3D Ag islands and the occurrence of an Ehrlich-Schwoebel diffusion barrier of 155 ± 10 meV.

  6. CYP2D7 Sequence Variation Interferes with TaqMan CYP2D6 (*) 15 and (*) 35 Genotyping.

    PubMed

    Riffel, Amanda K; Dehghani, Mehdi; Hartshorne, Toinette; Floyd, Kristen C; Leeder, J Steven; Rosenblatt, Kevin P; Gaedigk, Andrea

    2015-01-01

    TaqMan™ genotyping assays are widely used to genotype CYP2D6, which encodes a major drug metabolizing enzyme. Assay design for CYP2D6 can be challenging owing to the presence of two pseudogenes, CYP2D7 and CYP2D8, structural and copy number variation and numerous single nucleotide polymorphisms (SNPs) some of which reflect the wild-type sequence of the CYP2D7 pseudogene. The aim of this study was to identify the mechanism causing false-positive CYP2D6 (*) 15 calls and remediate those by redesigning and validating alternative TaqMan genotype assays. Among 13,866 DNA samples genotyped by the CompanionDx® lab on the OpenArray platform, 70 samples were identified as heterozygotes for 137Tins, the key SNP of CYP2D6 (*) 15. However, only 15 samples were confirmed when tested with the Luminex xTAG CYP2D6 Kit and sequencing of CYP2D6-specific long range (XL)-PCR products. Genotype and gene resequencing of CYP2D6 and CYP2D7-specific XL-PCR products revealed a CC>GT dinucleotide SNP in exon 1 of CYP2D7 that reverts the sequence to CYP2D6 and allows a TaqMan assay PCR primer to bind. Because CYP2D7 also carries a Tins, a false-positive mutation signal is generated. This CYP2D7 SNP was also responsible for generating false-positive signals for rs769258 (CYP2D6 (*) 35) which is also located in exon 1. Although alternative CYP2D6 (*) 15 and (*) 35 assays resolved the issue, we discovered a novel CYP2D6 (*) 15 subvariant in one sample that carries additional SNPs preventing detection with the alternate assay. The frequency of CYP2D6 (*) 15 was 0.1% in this ethnically diverse U.S. population sample. In addition, we also discovered linkage between the CYP2D7 CC>GT dinucleotide SNP and the 77G>A (rs28371696) SNP of CYP2D6 (*) 43. The frequency of this tentatively functional allele was 0.2%. Taken together, these findings emphasize that regardless of how careful genotyping assays are designed and evaluated before being commercially marketed, rare or unknown SNPs underneath primer

  7. CYP2D7 Sequence Variation Interferes with TaqMan CYP2D6*15 and *35 Genotyping

    PubMed Central

    Riffel, Amanda K.; Dehghani, Mehdi; Hartshorne, Toinette; Floyd, Kristen C.; Leeder, J. Steven; Rosenblatt, Kevin P.; Gaedigk, Andrea

    2016-01-01

    TaqMan™ genotyping assays are widely used to genotype CYP2D6, which encodes a major drug metabolizing enzyme. Assay design for CYP2D6 can be challenging owing to the presence of two pseudogenes, CYP2D7 and CYP2D8, structural and copy number variation and numerous single nucleotide polymorphisms (SNPs) some of which reflect the wild-type sequence of the CYP2D7 pseudogene. The aim of this study was to identify the mechanism causing false-positive CYP2D6*15 calls and remediate those by redesigning and validating alternative TaqMan genotype assays. Among 13,866 DNA samples genotyped by the CompanionDx® lab on the OpenArray platform, 70 samples were identified as heterozygotes for 137Tins, the key SNP of CYP2D6*15. However, only 15 samples were confirmed when tested with the Luminex xTAG CYP2D6 Kit and sequencing of CYP2D6-specific long range (XL)-PCR products. Genotype and gene resequencing of CYP2D6 and CYP2D7-specific XL-PCR products revealed a CC>GT dinucleotide SNP in exon 1 of CYP2D7 that reverts the sequence to CYP2D6 and allows a TaqMan assay PCR primer to bind. Because CYP2D7 also carries a Tins, a false-positive mutation signal is generated. This CYP2D7 SNP was also responsible for generating false-positive signals for rs769258 (CYP2D6*35) which is also located in exon 1. Although alternative CYP2D6*15 and *35 assays resolved the issue, we discovered a novel CYP2D6*15 subvariant in one sample that carries additional SNPs preventing detection with the alternate assay. The frequency of CYP2D6*15 was 0.1% in this ethnically diverse U.S. population sample. In addition, we also discovered linkage between the CYP2D7 CC>GT dinucleotide SNP and the 77G>A (rs28371696) SNP of CYP2D6*43. The frequency of this tentatively functional allele was 0.2%. Taken together, these findings emphasize that regardless of how careful genotyping assays are designed and evaluated before being commercially marketed, rare or unknown SNPs underneath primer and/or probe regions can impact

  8. Full-length transient receptor potential vanilloid 1 channels mediate calcium signals and possibly contribute to osmoreception in vasopressin neurones in the rat supraoptic nucleus.

    PubMed

    Moriya, Taiki; Shibasaki, Rina; Kayano, Tomohiko; Takebuchi, Nami; Ichimura, Momoko; Kitamura, Naoki; Asano, Atsushi; Hosaka, Yoshinao Z; Forostyak, Oksana; Verkhratsky, Alexei; Dayanithi, Govindan; Shibuya, Izumi

    2015-01-01

    Neurones in the supraoptic nucleus (SON) of the hypothalamus possess intrinsic osmosensing mechanisms, which are lost in transient receptor potential vanilloid 1 (Trpv1)-knock-out mice. The molecular nature of the osmosensory mechanism in SON neurones is believed to be associated with the N-terminal splice variant of Trpv1, although their entire molecular structures have not been hitherto identified. In this study, we sought for TRPV1-related molecules and their function in the rat SON. We performed RT-PCR and immunohistochemistry to detect TRPV1-related molecules in the SON, and patch-clamp and imaging of the cytosolic Ca(2+) concentration ([Ca(2+)]i) to measure responses to osmolality changes and TRPV-related drugs in acutely dissociated SON neurones of rats. RT-PCR analysis revealed full-length Trpv1 and a new N-terminal splice variant, Trpv1_SON (LC008303) in the SON. Positive immunostaining was observed using an antibody against the N-terminal portion of TRPV1 in arginine vasopressin (AVP)-immunoreactive neurones, but not in oxytocin (OT)-immunoreactive neurones. Approximately 20% of SON neurones responded to mannitol (50 mM) with increased action potential firing, inward currents, and [Ca(2+)]i mobilization. Mannitol-induced responses were observed in AVP neurones isolated from AVP-eGFP transgenic rats and identified by GFP fluorescence, but not in OT neurones isolated from OT-mRFP transgenic rats and identified by RFP fluorescence. The mannitol-induced [Ca(2+)]i responses were reversibly blocked by the non-selective TRPV antagonist, ruthenium red (10 μM) and the TRPV1 antagonists, capsazepine (10 μM) and BCTC (10 μM). Although the TRPV1 agonist, capsaicin (100 nM) evoked no response at room temperature, it triggered cationic currents and [Ca(2+)]i elevation when the temperature was increased to 36°C. These results suggest that AVP neurones in the rat SON possess functional full-length TRPV1. Moreover, differences between the responses to capsaicin or

  9. Search of truncation of (N-1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock-space coupled cluster approach.

    PubMed

    Adhikari, Kalipada; Chattopadhyay, Sudip; De, Barin Kumar; Sharma, Amitava; Nath, Ranendu Kumar; Sinha, Dhiman

    2013-06-05

    A valence-universal multireference coupled cluster (VUMRCC) theory, realized via the eigenvalue independent partitioning (EIP) route, has been implemented with full inclusion of triples excitations for computing and analyzing the entire main and several satellite peaks in the ionization potential spectra of several molecules. The EIP-VUMRCC method, unlike the traditional VUMRCC theory, allows divergence-free homing-in to satellite roots which would otherwise have been plagued by intruders, and is thus numerically more robust to obtain more efficient and dependable computational schemes allowing more extensive use of the approach. The computed ionization potentials (IPs) as a result of truncation of the (N-1) electron basis manifold involving virtual functions such as 2h-p and 3h-2p by different energy thresholds varying from 5 to 15 a.u. with 1 a.u. intervals as well as thresholds such as 20, 25, and 30 a.u. have been carefully looked into. Cutoff at around 25 a.u. turns out to be an optimal threshold. Molecules such as C2H4 and C2H2 (X = D,T), and N2 and CO (X = D,T,Q) with Dunning's cc-pVXZ bases have been investigated to determine all main and 2h-p shake-up and 3h-2p double shake-up satellite IPs. We believe that the present work will pave the way to a wider application of the method by providing main and satellite IPs for some problematic N-electron closed shell systems.

  10. Aerodynamic shape optimization of Airfoils in 2-D incompressible flow

    NASA Astrophysics Data System (ADS)

    Rangasamy, Srinivethan; Upadhyay, Harshal; Somasekaran, Sandeep; Raghunath, Sreekanth

    2010-11-01

    An optimization framework was developed for maximizing the region of 2-D airfoil immersed in laminar flow with enhanced aerodynamic performance. It uses genetic algorithm over a population of 125, across 1000 generations, to optimize the airfoil. On a stand-alone computer, a run takes about an hour to obtain a converged solution. The airfoil geometry was generated using two Bezier curves; one to represent the thickness and the other the camber of the airfoil. The airfoil profile was generated by adding and subtracting the thickness curve from the camber curve. The coefficient of lift and drag was computed using potential velocity distribution obtained from panel code, and boundary layer transition prediction code was used to predict the location of onset of transition. The objective function of a particular design is evaluated as the weighted-average of aerodynamic characteristics at various angles of attacks. Optimization was carried out for several objective functions and the airfoil designs obtained were analyzed.

  11. Automated Motion Estimation for 2D Cine DENSE MRI

    PubMed Central

    Gilliam, Andrew D.; Epstein, Frederick H.

    2013-01-01

    Cine displacement encoding with stimulated echoes (DENSE) is a magnetic resonance (MR) method that directly encodes tissue displacement into MR phase images. This technique has successfully interrogated many forms of tissue motion, but is most commonly used to evaluate cardiac mechanics. Currently, motion analysis from cine DENSE images requires manually delineated anatomical structures. An automated analysis would improve measurement throughput, simplify data interpretation, and potentially access important physiological information during the MR exam. In this article, we present the first fully automated solution for the estimation of tissue motion and strain from 2D cine DENSE data. Results using both simulated and human cardiac cine DENSE data indicate good agreement between the automated algorithm and the standard semi-manual analysis method. PMID:22575669

  12. Symmetry detection of auxetic behaviour in 2D frameworks

    NASA Astrophysics Data System (ADS)

    Mitschke, H.; Schröder-Turk, G. E.; Mecke, K.; Fowler, P. W.; Guest, S. D.

    2013-06-01

    A symmetry-extended Maxwell treatment of the net mobility of periodic bar-and-joint frameworks is used to derive a sufficient condition for auxetic behaviour of a 2D material. The type of auxetic behaviour that can be detected by symmetry has Poisson's ratio -1, with equal expansion/contraction in all directions, and is here termed equiauxetic. A framework may have a symmetry-detectable equiauxetic mechanism if it belongs to a plane group that includes rotational axes of order n = 6, 4, or 3. If the reducible representation for the net mobility contains mechanisms that preserve full rotational symmetry (A modes), these are equiauxetic. In addition, for n = 6, mechanisms that halve rotational symmetry (B modes) are also equiauxetic.

  13. Robust 2D phase unwrapping based on multiresolution

    NASA Astrophysics Data System (ADS)

    Davidson, Gordon W.; Bamler, Richard

    1996-12-01

    An approach to 2D phase unwrapping for SAR interferometry is presented, based on separate steps of coarse phase and fine phase estimation. The coarse phase is constructed from instantaneous frequency estimates obtained using adaptive multiresolution, in which estimation is done of difference frequencies between resolution levels, and the frequency differences are summed over resolution levels such that a conservative phase gradient field is maintained. This allows a smoothed coarse unwrapped phase, which achieves the full terrain height, to be obtained with an unweighted least squares phase construction. The coarse phase is used to remove the bulk of the phase variation of the interferogram, allowing more accurate multilooking, and the resulting fine phase in unwrapped with weighted least squares. The unwrapping approach is verified on simulated interferograms.

  14. Model dielectric function for 2D semiconductors including substrate screening

    PubMed Central

    Trolle, Mads L.; Pedersen, Thomas G.; Véniard, Valerie

    2017-01-01

    Dielectric screening of excitons in 2D semiconductors is known to be a highly non-local effect, which in reciprocal space translates to a strong dependence on momentum transfer q. We present an analytical model dielectric function, including the full non-linear q-dependency, which may be used as an alternative to more numerically taxing ab initio screening functions. By verifying the good agreement between excitonic optical properties calculated using our model dielectric function, and those derived from ab initio methods, we demonstrate the versatility of this approach. Our test systems include: Monolayer hBN, monolayer MoS2, and the surface exciton of a 2 × 1 reconstructed Si(111) surface. Additionally, using our model, we easily take substrate screening effects into account. Hence, we include also a systematic study of the effects of substrate media on the excitonic optical properties of MoS2 and hBN. PMID:28117326

  15. The origins of intra- and inter-molecular vibrational couplings: A case study of H2O-Ar on full and reduced-dimensional potential energy surface.

    PubMed

    Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Li, Hui

    2016-01-07

    The origin and strength of intra- and inter-molecular vibrational coupling is difficult to probe by direct experimental observations. However, explicitly including or not including some specific intramolecular vibrational modes to study intermolecular interaction provides a precise theoretical way to examine the effects of anharmonic coupling between modes. In this work, a full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H2O-Ar, which explicitly incorporates interdependence on the intramolecular (Q1,  Q2,  Q3) normal-mode coordinates of the H2O monomer, has been calculated. In addition, four analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averaged interaction energies for the (v1,  v2,  v3) =  (0,  0,  0), (0,  0,  1), (1,  0,  0), (0,  1,  0) states of H2O to the three-dimensional Morse/long-range potential function. Each vibrationally averaged PES fitted to 442 points has root-mean-square (rms) deviation smaller than 0.15 cm(-1), and required only 58 parameters. With the 3D PESs of H2O-Ar dimer system, we employed the combined radial discrete variable representation/angular finite basis representation method and Lanczos algorithm to calculate rovibrational energy levels. This showed that the resulting vibrationally averaged PESs provide good representations of the experimental infrared data, with rms discrepancies smaller than 0.02 cm(-1) for all three rotational branches of the asymmetric stretch fundamental transitions. The infrared band origin shifts associated with three fundamental bands of H2O in H2O-Ar complex are predicted for the first time and are found to be in good agreement with the (extrapolated) experimental values. Upon introduction of additional intramolecular degrees of freedom into the intermolecular potential energy surface, there is clear spectroscopic evidence of intra- and intermolecular vibrational couplings.

  16. MDMA, methamphetamine, and CYP2D6 pharmacogenetics: what is clinically relevant?

    PubMed Central

    de la Torre, Rafael; Yubero-Lahoz, Samanta; Pardo-Lozano, Ricardo; Farré, Magí

    2012-01-01

    In vitro human studies show that the metabolism of most amphetamine-like psychostimulants is regulated by the polymorphic cytochrome P450 isozyme CYP2D6. Two compounds, methamphetamine and 3,4-methylenedioxymethamphetamine (MDMA), were selected as archetypes to discuss the translation and clinical significance of in vitro to in vivo findings. Both compounds were chosen based on their differential interaction with CYP2D6 and their high abuse prevalence in society. Methamphetamine behaves as both a weak substrate and competitive inhibitor of CYP2D6, while MDMA acts as a high affinity substrate and potent mechanism-based inhibitor (MBI) of the enzyme. The MBI behavior of MDMA on CYP2D6 implies that subjects, irrespective of their genotype/phenotype, are phenocopied to the poor metabolizer (PM) phenotype. The fraction of metabolic clearance regulated by CYP2D6 for both drugs is substantially lower than expected from in vitro studies. Other isoenzymes of cytochrome P450 and a relevant contribution of renal excretion play a part in their clearance. These facts tune down the potential contribution of CYP2D6 polymorphism in the clinical outcomes of both substances. Globally, the clinical relevance of CYP2D6 polymorphism is lower than that predicted by in vitro studies. PMID:23162568

  17. Digit ratio (2D:4D) and performance in Indian swimmers.

    PubMed

    Sudhakar, H H; Veena, Umesh B; Tejaswi, R Nadig

    2013-01-01

    It has been suggested that achievement in sports is correlated with a putative measure of prenatal testosterone the 2nd to 4th digit ratio (2D:4D). It has been shown that digit ratio (2D:4D) is negatively associated with prenatal testosterone, and it is also negatively associated with ability in sports. This study examined associations between 2D:4D and performance of both male and female National level Indian swimmers. Age matched non-sports personnel formed the control. Lengths of second and fourth digits were measured after scanning both hands and their ratio calculated. Our results show lower 2D:4D values in males compared to females (P < 0.05). Among male, but not female, swimmers had significantly (P < 0.05) lower 2D:4D ratio. Low 2D:4D in male swimmers suggests they are more prenatally programmed via long-lasting extra genital effects of testosterone. 2D:4D ratio could be used to identify young sports personnel who have potential to reach high levels of performance.

  18. The Bacterial Communities of Full-Scale Biologically Active, Granular Activated Carbon Filters Are Stable and Diverse and Potentially Contain Novel Ammonia-Oxidizing Microorganisms.

    PubMed

    LaPara, Timothy M; Hope Wilkinson, Katheryn; Strait, Jacqueline M; Hozalski, Raymond M; Sadowksy, Michael J; Hamilton, Matthew J

    2015-10-01

    The bacterial community composition of the full-scale biologically active, granular activated carbon (BAC) filters operated at the St. Paul Regional Water Services (SPRWS) was investigated using Illumina MiSeq analysis of PCR-amplified 16S rRNA gene fragments. These bacterial communities were consistently diverse (Shannon index, >4.4; richness estimates, >1,500 unique operational taxonomic units [OTUs]) throughout the duration of the 12-month study period. In addition, only modest shifts in the quantities of individual bacterial populations were observed; of the 15 most prominent OTUs, the most highly variable population (a Variovorax sp.) modulated less than 13-fold over time and less than 8-fold from filter to filter. The most prominent population in the profiles was a Nitrospira sp., representing 13 to 21% of the community. Interestingly, very few of the known ammonia-oxidizing bacteria (AOB; <0.07%) and no ammonia-oxidizing Archaea were detected in the profiles. Quantitative PCR of amoA genes, however, suggested that AOB were prominent in the bacterial communities (amoA/16S rRNA gene ratio, 1 to 10%). We conclude, therefore, that the BAC filters at the SPRWS potentially contained significant numbers of unidentified and novel ammonia-oxidizing microorganisms that possess amoA genes similar to those of previously described AOB.

  19. Ab initio full-potential study of mechanical properties and magnetic phase stability of californium monopnictides (CfN and CfP)

    NASA Astrophysics Data System (ADS)

    Amari, S.; Bouhafs, B.

    2016-09-01

    Based on the first-principles methods, the structural, elastic, electronic, properties and magnetic ordering of californium monopnictides CfX (X = P) have been studied using the full-potential augmented plane wave plus local orbitals (FP-L/APW + lo) method within the framework of density functional theory (DFT). The electronic exchange correlation energy is described by generalized gradient approximation GGA and GGA+U (U is the Hubbard correction). The GGA+U method is applied to the rare-earth 5f states. We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii. The elastic properties of the studied compounds are only investigated in the most stable calculated phase. In order to gain further information, we have calculated Young's modulus, shear modulus, anisotropy factor and Kleinman parameter by the aid of the calculated elastic constants. The results mainly show that californium monopnictides CfX (X = P) have an antiferromagnetic spin ordering. Density of states (DOS) and charge densities for both compounds are also computed in the NaCl (B1) structure.

  20. Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface.

    PubMed

    Espinosa-Garcia, Joaquin; Rangel, Cipriano; Suleimanov, Yury V

    2017-07-26

    We have developed an analytical full-dimensional potential energy surface, named PES-2017, for the gas-phase hydrogen abstraction reaction between the cyano radical and methane. This surface is fitted using high-level ab initio information as input. Using the PES-2017 surface, a kinetics study was performed via two theoretical approaches: variational transition-state theory with multidimensional tunnelling (VTST-MT) and ring polymer molecular dynamics (RPMD). The results are compared with the experimental data. In the whole temperature range analysed, 300-1500 K, both theories agree within a factor of <2, reproducing the experimental behaviour taking into account the experimental uncertainties. At high temperatures, where the recrossing effects dominate and the RPMD theory is exact, both theories differ by a factor of about 20%; while at low temperatures this difference is larger, 45%. Note that in this temperature regime, the tunnelling effect is negligible. The CN + CH4/CD4 kinetic isotope effects are important, reproducing the scarce experimental evidence. The good agreement with the ab initio information used in the fitting process (self-consistency test) and with the kinetic behaviour in a wide temperature range gives confidence and strength to the new surface.

  1. TranAir: A full-potential, solution-adaptive, rectangular grid code for predicting subsonic, transonic, and supersonic flows about arbitrary configurations. Theory document

    NASA Technical Reports Server (NTRS)

    Johnson, F. T.; Samant, S. S.; Bieterman, M. B.; Melvin, R. G.; Young, D. P.; Bussoletti, J. E.; Hilmes, C. L.

    1992-01-01

    A new computer program, called TranAir, for analyzing complex configurations in transonic flow (with subsonic or supersonic freestream) was developed. This program provides accurate and efficient simulations of nonlinear aerodynamic flows about arbitrary geometries with the ease and flexibility of a typical panel method program. The numerical method implemented in TranAir is described. The method solves the full potential equation subject to a set of general boundary conditions and can handle regions with differing total pressure and temperature. The boundary value problem is discretized using the finite element method on a locally refined rectangular grid. The grid is automatically