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Sample records for dft based computational

  1. VLSI Architectures for Computing DFT's

    Science.gov (United States)

    Truong, T. K.; Chang, J. J.; Hsu, I. S.; Reed, I. S.; Pei, D. Y.

    1986-01-01

    Simplifications result from use of residue Fermat number systems. System of finite arithmetic over residue Fermat number systems enables calculation of discrete Fourier transform (DFT) of series of complex numbers with reduced number of multiplications. Computer architectures based on approach suitable for design of very-large-scale integrated (VLSI) circuits for computing DFT's. General approach not limited to DFT's; Applicable to decoding of error-correcting codes and other transform calculations. System readily implemented in VLSI.

  2. Computational study of AuSi{sub n} (n=1-9) nanoalloy clusters invoking DFT based descriptors

    Energy Technology Data Exchange (ETDEWEB)

    Ranjan, Prabhat; Kumar, Ajay [Department of Mechatronics, Manipal University Jaipur Dehmi Kalan, Jaipur-303007 (India); Chakraborty, Tanmoy, E-mail: tanmoy.chakraborty@jaipur.manipal.edu, E-mail: tanmoychem@gmail.com [Department of Chemistry, Manipal University Jaipur Dehmi Kalan, Jaipur-303007 (India)

    2016-04-13

    Nanoalloy clusters formed between Au and Si are topics of great interest today from both scientific and technological point of view. Due to its remarkable catalytic, electronic, mechanical and magnetic properties Au-Si nanoalloy clusters have extensive applications in the field of microelectronics, catalysis, biomedicine, and jewelry industry. Density Functional Theory (DFT) is a new paradigm of quantum mechanics, which is very much popular to study the electronic properties of materials. Conceptual DFT based descriptors have been invoked to correlate the experimental properties of nanoalloy clusters. In this venture, we have systematically investigated AuSi{sub n} (n=1-9) nanoalloy clusters in the theoretical frame of the B3LYP exchange correlation. The experimental properties of AuSi{sub n} (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Electronegativity (χ), Global Hardness (η), Global Softness (S) and Electrophilicity Index (ω). The calculated HOMO-LUMO gap exhibits interesting odd-even alteration behaviour, indicating that even numbered clusters possess higher stability as compare to their neighbour odd numbered clusters. This study also reflects a very well agreement between experimental bond length and computed data.

  3. Spectroscopic characterization, antimicrobial activity, DFT computation and docking studies of sulfonamide Schiff bases

    Science.gov (United States)

    Mondal, Sudipa; Mandal, Santi M.; Mondal, Tapan Kumar; Sinha, Chittaranjan

    2017-01-01

    Schiff bases synthesised from the condensation of 2-(hydroxy)naphthaldehyde and sulfonamides (sufathiazole (STZ), sulfapyridine (SPY), sulfadiazine (SDZ), sulfamerazine (SMZ) and sulfaguanidine (SGN)) are characterized by different spectroscopic data (FTIR, UV-Vis, Mass, NMR) and two of them, (E)-4-(((2-hydroxynaphthalen-1-yl)methylene)amino)-N-(thiazol-2-yl)benzenesulfonamide (1a) and (E)-N-(diaminomethylene)-4-(((2-hydroxynaphthalen-1-yl)methylene)amino)benzenesulfonamide (1e) have been confirmed by single crystal X-ray structure determination. Antimicrobial activities of the Schiff bases have been evaluated against certified and resistant Gram positive (Staphylococcus aureus, Enterococcus facelis) and Gram negative (Streptococcus pyogenes, Salmonella typhi, Shigella dysenteriae, Shigella flexneri, Klebsiella pneumonia) pathogens. Performance of Schiff base against the resistant pathogens are better than standard stain and MIC data lie 32-128 μg/ml while parent sulfonamides are effectively inactive (MIC >512 μg/ml). The DFT optimized structures of the Schiff bases have been used to accomplish molecular docking studies with DHPS (dihydropteroate synthase) protein structure (downloaded from Protein Data Bank) to establish the most preferred mode of interaction. ADMET filtration, Cytotoxicity (MTT assay) and haemolysis assay have been examined for evaluation of druglike character.

  4. Implementation of DFT application on ternary optical computer

    Science.gov (United States)

    Junjie, Peng; Youyi, Fu; Xiaofeng, Zhang; Shuai, Kong; Xinyu, Wei

    2018-03-01

    As its characteristics of huge number of data bits and low energy consumption, optical computing may be used in the applications such as DFT etc. which needs a lot of computation and can be implemented in parallel. According to this, DFT implementation methods in full parallel as well as in partial parallel are presented. Based on resources ternary optical computer (TOC), extensive experiments were carried out. Experimental results show that the proposed schemes are correct and feasible. They provide a foundation for further exploration of the applications on TOC that needs a large amount calculation and can be processed in parallel.

  5. A DFT-Based Computational-Experimental Methodology for Synthetic Chemistry: Example of Application to the Catalytic Opening of Epoxides by Titanocene.

    Science.gov (United States)

    Jaraíz, Martín; Enríquez, Lourdes; Pinacho, Ruth; Rubio, José E; Lesarri, Alberto; López-Pérez, José L

    2017-04-07

    A novel DFT-based Reaction Kinetics (DFT-RK) simulation approach, employed in combination with real-time data from reaction monitoring instrumentation (like UV-vis, FTIR, Raman, and 2D NMR benchtop spectrometers), is shown to provide a detailed methodology for the analysis and design of complex synthetic chemistry schemes. As an example, it is applied to the opening of epoxides by titanocene in THF, a catalytic system with abundant experimental data available. Through a DFT-RK analysis of real-time IR data, we have developed a comprehensive mechanistic model that opens new perspectives to understand previous experiments. Although derived specifically from the opening of epoxides, the prediction capabilities of the model, built on elementary reactions, together with its practical side (reaction kinetics simulations of real experimental conditions) make it a useful simulation tool for the design of new experiments, as well as for the conception and development of improved versions of the reagents. From the perspective of the methodology employed, because both the computational (DFT-RK) and the experimental (spectroscopic data) components can follow the time evolution of several species simultaneously, it is expected to provide a helpful tool for the study of complex systems in synthetic chemistry.

  6. Adaptive DFT-Based Interferometer Fringe Tracking

    Science.gov (United States)

    Wilson, Edward; Pedretti, Ettore; Bregman, Jesse; Mah, Robert W.; Traub, Wesley A.

    2005-12-01

    An automatic interferometer fringe tracking system has been developed, implemented, and tested at the Infrared Optical Telescope Array (IOTA) Observatory at Mount Hopkins, Arizona. The system can minimize the optical path differences (OPDs) for all three baselines of the Michelson stellar interferometer at IOTA. Based on sliding window discrete Fourier-transform (DFT) calculations that were optimized for computational efficiency and robustness to atmospheric disturbances, the algorithm has also been tested extensively on offline data. Implemented in ANSI C on the 266 MHz PowerPC processor running the VxWorks real-time operating system, the algorithm runs in approximately [InlineEquation not available: see fulltext.] milliseconds per scan (including all three interferograms), using the science camera and piezo scanners to measure and correct the OPDs. The adaptive DFT-based tracking algorithm should be applicable to other systems where there is a need to detect or track a signal with an approximately constant-frequency carrier pulse. One example of such an application might be to the field of thin-film measurement by ellipsometry, using a broadband light source and a Fourier-transform spectrometer to detect the resulting fringe patterns.

  7. Adaptive DFT-Based Interferometer Fringe Tracking

    Directory of Open Access Journals (Sweden)

    Wesley A. Traub

    2005-09-01

    Full Text Available An automatic interferometer fringe tracking system has been developed, implemented, and tested at the Infrared Optical Telescope Array (IOTA Observatory at Mount Hopkins, Arizona. The system can minimize the optical path differences (OPDs for all three baselines of the Michelson stellar interferometer at IOTA. Based on sliding window discrete Fourier-transform (DFT calculations that were optimized for computational efficiency and robustness to atmospheric disturbances, the algorithm has also been tested extensively on offline data. Implemented in ANSI C on the 266 MHz PowerPC processor running the VxWorks real-time operating system, the algorithm runs in approximately 2.0 milliseconds per scan (including all three interferograms, using the science camera and piezo scanners to measure and correct the OPDs. The adaptive DFT-based tracking algorithm should be applicable to other systems where there is a need to detect or track a signal with an approximately constant-frequency carrier pulse. One example of such an application might be to the field of thin-film measurement by ellipsometry, using a broadband light source and a Fourier-transform spectrometer to detect the resulting fringe patterns.

  8. DFT computations of the lattice constant, stable atomic structure and ...

    African Journals Online (AJOL)

    This paper presents the most stable atomic structure and lattice constant of Fullerenes (C60). FHI-aims DFT code was used to predict the stable structure and the computational lattice constant of C60. These were compared with known experimental structures and lattice constants of C60. The results obtained showed that ...

  9. Charge transfer complex between 2,3-diaminopyridine with chloranilic acid. Synthesis, characterization and DFT, TD-DFT computational studies

    Science.gov (United States)

    Al-Ahmary, Khairia M.; Habeeb, Moustafa M.; Al-Obidan, Areej H.

    2018-05-01

    New charge transfer complex (CTC) between the electron donor 2,3-diaminopyridine (DAP) with the electron acceptor chloranilic (CLA) acid has been synthesized and characterized experimentally and theoretically using a variety of physicochemical techniques. The experimental work included the use of elemental analysis, UV-vis, IR and 1H NMR studies to characterize the complex. Electronic spectra have been carried out in different hydrogen bonded solvents, methanol (MeOH), acetonitrile (AN) and 1:1 mixture from AN-MeOH. The molecular composition of the complex was identified to be 1:1 from Jobs and molar ratio methods. The stability constant was determined using minimum-maximum absorbances method where it recorded high values confirming the high stability of the formed complex. The solid complex was prepared and characterized by elemental analysis that confirmed its formation in 1:1 stoichiometric ratio. Both IR and NMR studies asserted the existence of proton and charge transfers in the formed complex. For supporting the experimental results, DFT computations were carried out using B3LYP/6-31G(d,p) method to compute the optimized structures of the reactants and complex, their geometrical parameters, reactivity parameters, molecular electrostatic potential map and frontier molecular orbitals. The analysis of DFT results strongly confirmed the high stability of the formed complex based on existing charge transfer beside proton transfer hydrogen bonding concordant with experimental results. The origin of electronic spectra was analyzed using TD-DFT method where the observed λmax are strongly consisted with the computed ones. TD-DFT showed the contributed states for various electronic transitions.

  10. Proton affinities of anionic bases: Trends across the periodic table, structural effects, and DFT validation

    NARCIS (Netherlands)

    Swart, M.; Bickelhaupt, F.M.

    2006-01-01

    We have carried out an extensive exploration of the gas-phase basicity of archetypal anionic bases across the periodic system using the generalized gradient approximation of density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. First, we validate DFT as a reliable tool for computing proton

  11. A study of vibrational spectra and investigations of charge transfer and chemical bonding features of 2-chloro benzimidazole based on DFT computations

    Science.gov (United States)

    Muthunatesan, S.; Ragavendran, V.

    2015-01-01

    Benzimidazoles are bicyclic heteroatomic molecules. Polycyclic heteroatomic molecules have extensive coupling of different modes leading to strong coupling of force constants associated with the various chemical bonds of the molecules. To carry out a detailed vibrational spectroscopic analysis of such a bicyclic heteroatomic molecule, FT-IR and FT-Raman spectra of 2-chloro benzimidazole (CBZ) have been recorded in the condensed phase. Density Functional Theory calculations in the B3LYP/6-31G* level have been carried out to determine the optimized geometry and vibrational frequencies. In order to obtain a close agreement between theoretical and observed frequencies and hence to perform a reliable assignment, the theoretical DFT force field was transformed from Cartesian to local symmetry co-ordinates and then scaled empirically using SQM methodology. The SQM treatment resulted in a RMS deviation of 9.4 cm-1. For visual comparison, the observed and calculated spectra are presented on a common wavenumber scale. From the NBO analysis, the electron density (ED) charge transfers in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. The calculated Homo and Lumo energies show that charge transfer occurs within the molecule. The results obtained from the vibrational, NBO and HOMO-LUMO analyses have been properly tabulated.

  12. DFT Study of Optical Properties of Pt-based Complexes

    Science.gov (United States)

    Oprea, Corneliu I.; Dumbravǎ, Anca; Moscalu, Florin; Nicolaides, Atnanassios; Gîrţu, Mihai A.

    2010-01-01

    We report Density Functional Theory (DFT) calculations providing the geometrical and electronic structures, as well as the vibrational and optical properties of the homologous series of Pt-pyramidalized olefin complexes (CH2)n-(C8H10)Pt(PH3)2, where n = 0, 1, and 2, in their neutral and oxidized states. All complexes were geometry optimized for the singlet ground state in vacuum using DFT methods with B3LYP exchange-correlation functional and the Effective Core Potential LANL2DZ basis set, within the frame of Gaussian03 quantum chemistry package. We find the coordination geometry of Pt to be distorted square planar, with dihedral angles ranging from 0°, for n = 0 and 1, which have C2V symmetry to 3.4°, for n = 2 with C2 symmetry. The Mulliken charge analysis allows a discussion of the oxidation state of the Pt ion. Electronic transitions were calculated at the same level of theory by means of Time Dependant-DFT. For n = 2 the electronic absorption bands are located in the UV region of the spectrum, the transitions being assigned to metal to ligand charge transfers. The relevance of these Pt-based compounds as possible pigments for dye-sensitized solar cells is discussed.

  13. DFT-based offset-QAM OFDM for optical communications.

    Science.gov (United States)

    Zhao, Jian

    2014-01-13

    We experimentally demonstrate and numerically investigate a discrete-Fourier-transform (DFT) based offset quadrature-amplitude-modulation (offset-QAM) orthogonal frequency division multiplexing (OFDM) system. We investigate the scheme using a set of square-root-raised-cosine functions and a set of super-Gaussian functions as signal spectra. It is shown that offset-QAM OFDM exhibits negligible penalty for all investigated spectra, in contrast to rectangular-function based Nyquist FDM (N-FDM) and sinc-function based conventional OFDM (C-OFDM). The required guard interval (GI) length for dispersion compensation in offset-QAM OFDM is analyzed and shown to scale with twice the subcarrier spacing rather than the full OFDM bandwidth. Experimental results show that 38-Gb/s offset-16QAM OFDM supports 600-km fiber transmission with negligible penalty in the absence of GI while a GI length of eight is required in C-OFDM. Further numerical simulations show that by avoiding the GI, 112-Gb/s polarization multiplexed offset-4QAM OFDM can achieve 23% increase in net data rate over C-OFDM under the same transmission reach. We also discuss the design of the pulse-shaping filter in the DFT-based implementation and show that when compared to N-FDM, the required memory length of the filter for pulse shaping can be reduced from 60 to 2 in offset-QAM OFDM regardless of the fiber length.

  14. Computing sextic centrifugal distortion constants by DFT: A benchmark analysis on halogenated compounds

    Science.gov (United States)

    Pietropolli Charmet, Andrea; Stoppa, Paolo; Tasinato, Nicola; Giorgianni, Santi

    2017-05-01

    This work presents a benchmark study on the calculation of the sextic centrifugal distortion constants employing cubic force fields computed by means of density functional theory (DFT). For a set of semi-rigid halogenated organic compounds several functionals (B2PLYP, B3LYP, B3PW91, M06, M06-2X, O3LYP, X3LYP, ωB97XD, CAM-B3LYP, LC-ωPBE, PBE0, B97-1 and B97-D) were used for computing the sextic centrifugal distortion constants. The effects related to the size of basis sets and the performances of hybrid approaches, where the harmonic data obtained at higher level of electronic correlation are coupled with cubic force constants yielded by DFT functionals, are presented and discussed. The predicted values were compared to both the available data published in the literature and those obtained by calculations carried out at increasing level of electronic correlation: Hartree-Fock Self Consistent Field (HF-SCF), second order Møller-Plesset perturbation theory (MP2), and coupled-cluster single and double (CCSD) level of theory. Different hybrid approaches, having the cubic force field computed at DFT level of theory coupled to harmonic data computed at increasing level of electronic correlation (up to CCSD level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T)) were considered. The obtained results demonstrate that they can represent reliable and computationally affordable methods to predict sextic centrifugal terms with an accuracy almost comparable to that yielded by the more expensive anharmonic force fields fully computed at MP2 and CCSD levels of theory. In view of their reduced computational cost, these hybrid approaches pave the route to the study of more complex systems.

  15. DFT and TD-DFT computation of charge transfer complex between o-phenylenediamine and 3,5-dinitrosalicylic acid

    International Nuclear Information System (INIS)

    Afroz, Ziya; Zulkarnain,; Ahmad, Afaq; Alam, Mohammad Jane; Faizan, Mohd; Ahmad, Shabbir

    2016-01-01

    DFT and TD-DFT studies of o-phenylenediamine (PDA), 3,5-dinitrosalicylic acid (DNSA) and their charge transfer complex have been carried out at B3LYP/6-311G(d,p) level of theory. Molecular geometry and various other molecular properties like natural atomic charges, ionization potential, electron affinity, band gap, natural bond orbital (NBO) and frontier molecular analysis have been presented at same level of theory. Frontier molecular orbital and natural bond orbital analysis show the charge delocalization from PDA to DNSA.

  16. Topology of the interactions pattern in pharmaceutically relevant polymorphs of methylxanthines (caffeine, theobromine, and theophiline): combined experimental (¹H-¹⁴N nuclear quadrupole double resonance) and computational (DFT and Hirshfeld-based) study.

    Science.gov (United States)

    Latosińska, Jolanta Natalia; Latosińska, Magdalena; Olejniczak, Grzegorz A; Seliger, Janez; Žagar, Veselko

    2014-09-22

    Three anhydrous methylxanthines: caffeine (1,3,7-trimethylxanthine; 1,3,7-trimethyl-1H-purine-2,6-(3H,7H)-dione) and its two metabolites theophylline (1,3-dimethylxanthine; 1,3-dimethyl-7H-purine-2,6-dione) and theobromine (3,7-dimethyl-xanthine; 3,7-dimethyl-7H-purine-2,6-dione), which reveal multifaceted therapeutic potential, have been studied experimentally in solid state by (1)H-(14)N NMR-NQR (nuclear magnetic resonance-nuclear quadrupole resonance) double resonance (NQDR). For each compound the complete NQR spectrum consisting of 12 lines was recorded. The multiplicity of NQR lines indicates the presence of a stable β form of anhydrous caffeine at 233 K and stable form II of anhydrous theobromine at 213 K. The assignment of signals detected in NQR experiment to particular nitrogen atoms was made on the basis of quantum chemistry calculations performed for monomer, cluster, and solid at the DFT/GGA/BLYP/DPD level. The shifts due to crystal packing interactions were evaluated, and the multiplets detected by NQR were assigned to N(9) in theobromine and N(1) and N(9) in caffeine. The ordering theobromine > theophylline > caffeine site and theophylline theobromine theobromine) to π···π stacking (caffeine). Substantial differences in the intermolecular interactions in stable forms of methylxanthines differing in methylation (site or number) were analyzed within the Hirshfeld surface-based approach. The analysis of local environment of the nitrogen nucleus permitted drawing some conclusions on the nature of the interactions required for effective processes of recognition and binding of a given methylxanthine to A1-A(2A) receptor (target for caffeine in the brain). Although the interactions responsible for linking neighboring methylxanthines molecules in crystals and methylxanthines with targets in the human organism can differ significantly, the knowledge of the topology of interactions provides reliable preliminary information about the nature of this binding.

  17. Electronic and Optical Properties of CuO Based on DFT+U and GW Approximation

    International Nuclear Information System (INIS)

    Ahmad, F; Agusta, M K; Dipojono, H K

    2016-01-01

    We report ab initio calculations of electronic structure and optical properties of monoclinic CuO based on DFT+U and GW approximation. CuO is an antiferromagnetic material with strong electron correlations. Our calculation shows that DFT+U and GW approximation sufficiently reliable to investigate the material properties of CuO. The calculated band gap of DFT+U for reasonable value of U slightly underestimates. The use of GW approximation requires adjustment of U value to get realistic result. Hybridization Cu 3dxz, 3dyz with O 2p plays an important role in the formation of band gap. The calculated optical properties based on DFT+U and GW corrections by solving Bethe-Salpeter are in good agreement with the calculated electronic properties and the experimental result. (paper)

  18. An EQT-based cDFT approach for a confined Lennard-Jones fluid mixture

    Energy Technology Data Exchange (ETDEWEB)

    Motevaselian, M. H.; Mashayak, S. Y.; Aluru, N. R., E-mail: aluru@illinois.edu [Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

    2015-09-28

    Empirical potential-based quasi-continuum theory (EQT) provides a route to incorporate atomistic detail into continuum framework such as the Nernst-Planck equation. EQT can also be used to construct a grand potential functional for classical density functional theory (cDFT). The combination of EQT and cDFT provides a simple and fast approach to predict the inhomogeneous density, potential profiles, and thermodynamic properties of confined fluids. We extend the EQT-cDFT approach to confined fluid mixtures and demonstrate it by simulating a mixture of methane and hydrogen inside slit-like channels of graphene. We show that the EQT-cDFT predictions for the structure of the confined fluid mixture compare well with the molecular dynamics simulation results. In addition, our results show that graphene slit nanopores exhibit a selective adsorption of methane over hydrogen.

  19. An efficient ab initio DFT and PCM assessment of the potentiometric selectivity of a salophen type Schiff base.

    Science.gov (United States)

    Demir, Serkan; Yilmaz, Hakan; Dilimulati, Maowulidan; Andaç, Müberra

    2014-06-01

    As a neutral carrier component for the preparation of a potentiometric membrane sensor, the affinity and selectivity of the salophen type Schiff base ligand obtained by 1:2 condensation of 2.3-diaminopyridine with salicylaldehyde toward a series of common cations has been fully examined by DFT/B3LYP and integral equation formalism polarizable continum model (IEF-PCM or only given with PCM as default input in the computations) in combination with the experimental data. Both the potentiometric measurements and DFT calculations have exhibited that the ionophore shows appreciable selectivity for Cu(2+) ion over other cations. Four different approaches where the last three are the modified version of each other have been evaluated and compared with potentiometric data. Based upon the results of comparison among the approaches suggested to verify the selective behavior of ionophore toward Cu(2+), PCM implemented approach having a whole computational groundwork has given well-matched results with the observed data and with the method augmented with experimental hydration energies. The foremost interferences were detected by determining potentiometric selectivity coefficients for each metal ion relative to Cu(2+) and compared to the results obtained by the DFT calculations.

  20. Acidity constants from DFT-based molecular dynamics simulations

    International Nuclear Information System (INIS)

    Sulpizi, Marialore; Sprik, Michiel

    2010-01-01

    In this contribution we review our recently developed method for the calculation of acidity constants from density functional theory based molecular dynamics simulations. The method is based on a half reaction scheme in which protons are formally transferred from solution to the gas phase. The corresponding deprotonation free energies are computed from the vertical energy gaps for insertion or removal of protons. Combined to full proton transfer reactions, the deprotonation energies can be used to estimate relative acidity constants and also the Broensted pK a when the deprotonation free energy of a hydronium ion is used as a reference. We verified the method by investigating a series of organic and inorganic acids and bases spanning a wide range of pK a values (20 units). The thermochemical corrections for the biasing potentials assisting and directing the insertion are discussed in some detail.

  1. The Influence of Square Planar Platinum Complexes on DNA Bases Pairing. An ab initio DFT Study

    Czech Academy of Sciences Publication Activity Database

    Burda, J. V.; Šponer, Jiří; Leszczynski, J.

    2001-01-01

    Roč. 3, č. 19 (2001), s. 4404-4411 ISSN 1463-9076 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : DNA base pairing * platinated base pairs * ab initio DFT study Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.787, year: 2001

  2. DFT based spatial multiplexing and maximum ratio transmission for mm-wawe large MIMO

    DEFF Research Database (Denmark)

    Phan-Huy, D.-T.; Tölli, A.; Rajatheva, N.

    2014-01-01

    -SM-MRT). When the DFT-SM scheme alone is used, the data streams are either mapped onto different angles of departures in the case of aligned linear arrays, or mapped onto different orbital angular momentums in the case of aligned circular arrays. Maximum ratio transmission pre-equalizes the channel......By using large point-to-point multiple input multiple output (MIMO), spatial multiplexing of a large number of data streams in wireless communications using millimeter-waves (mm-waves) can be achieved. However, according to the antenna spacing and transmitter-receiver distance, the MIMO channel...... is likely to be ill-conditioned. In such conditions, highly complex schemes such as the singular value decomposition (SVD) are necessary. In this paper, we propose a new low complexity system called discrete Fourier transform based spatial multiplexing (DFT-SM) with maximum ratio transmission (DFT...

  3. A comparison of different discrimination parameters for the DFT-based PSD method in fast scintillators

    International Nuclear Information System (INIS)

    Liu, G.; Yang, J.; Luo, X.L.; Lin, C.B.; Peng, J.X.; Yang, Y.

    2013-01-01

    Although the discrete Fourier transform (DFT) based pulse shape discrimination (PSD) method, realized by transforming the digitized scintillation pulses into frequency coefficients by using DFT, has been proven to effectively discriminate neutrons and γ rays, its discrimination performance depends strongly on the selection of the discrimination parameter obtained by the combination of these frequency coefficients. In order to thoroughly understand and apply the DFT-based PSD in organic scintillation detectors, a comparison of three different discrimination parameters, i.e. the amplitude of zero-frequency component, the amplitude difference between the amplitude of zero-frequency component and the amplitude of base-frequency component, and the ratio of the amplitude of base-frequency component to the amplitude of zero-frequency component, is described in this paper. An experimental setup consisting of an Americium–Beryllium (Am–Be) source, a BC501A liquid scintillator detector, and a 5Gsample/s 8-bit oscilloscope was built to assess the performance of the DFT-based PSD with each of these discrimination parameters in terms of the figure-of-merit (based on the separation of the event distributions). The third technique, which uses the ratio of the amplitude of base-frequency component to the amplitude of zero-frequency component as the discrimination parameter, is observed to provide the best discrimination performance in this research. - Highlights: • The spectrum difference between neutron pulse and γ-ray pulse was investigated. • The DFT-based PSD with different parameter definitions was assessed. • The way of using the ratio of magnitude spectrum provides the best performance. • The performance differences were explained from noise suppression features

  4. Synthesis, single crystal X-ray, spectroscopic (FT-IR, UV-vis, fluorescence, 1H &13C NMR), computational (DFT/B3LYP) studies of some imidazole based picrates

    Science.gov (United States)

    Arockia doss, M.; Rajarajan, G.; Thanikachalam, V.; Selvanayagam, S.; Sridhar, B.

    2018-04-01

    2,4,5-triphenyl-1H-imidazol-3-ium picrate (1), 2-(4-fluorophenyl)-4,5-diphenyl-1H-imidazol-3-ium picrate (2), 2-(4-methylphenyl)-4,5-diphenyl-1H-imidazol-3-ium picrate (3) were synthesised. These compounds 1-3 were characterized by elemental, FT-IR, 1H NMR and 13C NMR analyses. The structure of compound 3 was further confirmed by single crystal X-ray diffraction. The studies reveal that the molecule is associated with weak Nsbnd H⋯O and Csbnd H⋯N and van der Waals interactions which are responsible for the formation and strengthening of supramolecular assembly. The nature of the interactions and their importance are explored using the Hirshfeld surface method. The physicochemical properties of the compounds 1-3 were evaluated by UV-vis spectroscopy, fluorescence spectroscopy, and thermogravimetric analysis. According to thermal data the salts possess excellent thermal stabilities with decomposition temperatures ranging from 220 to 280 °C. Second-harmonic generation (SHG) results exposed that the picrates 1-3 were about 1.13-1.50 times greater than potassium dihydrogen phosphate (KDP). Here we also used Density functional theory (DFT) calculations in order to investigate the opto-electronic properties. The obtained theoretical results validate with available experimental data.

  5. Molecular structure, vibrational spectra and DFT computational studies of melaminium N-acetylglycinate dihydrate

    Science.gov (United States)

    Tanak, H.; Pawlus, K.; Marchewka, M. K.

    2016-10-01

    Melaminium N-acetylglycinate dihydrate, an organic material has been synthesized and characterized by X-ray diffraction, FT-IR, and FT-Raman spectroscopies for the protiated and deuteriated crystals. The title complex crystallizes in the triclinic system, and the space group is P-1 with a = 5.642(1) Å, b = 7.773(2) Å, c = 15.775(3) Å, α = 77.28(1)°, β = 84.00(1)°, γ = 73.43(1)° and Z = 2. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on density functional method (B3LYP) with the 6-311++G(d,p) basis set. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. The intermolecular hydrogen bonding interactions of the title compound have been investigated using the natural bonding orbital analysis. It reveals that the O-H···O, N-H···N and N-H···O intermolecular interactions significantly influence crystal packing of this molecule. The non-linear optical properties are also addressed theoretically. The predicted NLO properties of the title compound are much greater than ones of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential, thermodynamic properties, frontier orbitals and chemical reactivity descriptors were also performed at 6-311++G(d,p) level of theory.

  6. Techniques for Computing the DFT Using the Residue Fermat Number Systems and VLSI

    Science.gov (United States)

    Truong, T. K.; Chang, J. J.; Hsu, I. S.; Pei, D. Y.; Reed, I. S.

    1985-01-01

    The integer complex multiplier and adder over the direct sum of two copies of a finite field is specialized to the direct sum of the rings of integers modulo Fermat numbers. Such multiplications and additions can be used in the implementation of a discrete Fourier transform (DFT) of a sequence of complex numbers. The advantage of the present approach is that the number of multiplications needed for the DFT can be reduced substantially over the previous approach. The architectural designs using this approach are regular, simple, expandable and, therefore, naturally suitable for VLSI implementation.

  7. Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method

    DEFF Research Database (Denmark)

    Melander, Marko; Jónsson, Elvar Örn; Mortensen, Jens Jørgen

    2016-01-01

    molecules to periodic systems in one-, two-, or three-dimensions. As such, this implementation is relevant for a wide variety of applications. We also present how to extract the electronic coupling element and reorganization energy from the resulting diabatic cDFT-PAW wave functions for the parametrization...

  8. Synthesis, spectroscopy, X-ray crystallography, and DFT computations of nanosized phosphazenes

    Czech Academy of Sciences Publication Activity Database

    Shariatinia, Z.; Moghadam, E.J.; Maghsoudi, N.; Mousavi, H.S.M.; Dušek, Michal; Eigner, Václav

    2015-01-01

    Roč. 641, č. 5 (2015), s. 967-978 ISSN 0044-2313 Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : phosphazene * ultrasonic * nanoparticle * x-ray crystallography * DFT calculation Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.261, year: 2015

  9. Proton Affinities of Anionic Bases:  Trends Across the Periodic Table, Structural Effects, and DFT Validation.

    Science.gov (United States)

    Swart, Marcel; Bickelhaupt, F Matthias

    2006-03-01

    We have carried out an extensive exploration of the gas-phase basicity of archetypal anionic bases across the periodic system using the generalized gradient approximation of density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. First, we validate DFT as a reliable tool for computing proton affinities and related thermochemical quantities:  BP86/QZ4P//BP86/TZ2P is shown to yield a mean absolute deviation of 1.6 kcal/mol for the proton affinity at 0 K with respect to high-level ab initio benchmark data. The main purpose of this work is to provide the proton affinities (and corresponding entropies) at 298 K of the anionic conjugate bases of all main-group-element hydrides of groups 14-17 and periods 2-6. We have also studied the effect of stepwise methylation of the protophilic center of the second- and third-period bases.

  10. A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction

    DEFF Research Database (Denmark)

    Lysgaard, Steen; Mýrdal, Jón Steinar Garðarsson; Hansen, Heine Anton

    2015-01-01

    Using a DFT-based genetic algorithm (GA) approach, we have determined the most stable structure and stoichiometry of a 309-atom icosahedral AuCu nanoalloy, for potential use as an electrocatalyst for CO2 reduction. The identified core–shell nano-particle consists of a copper core interspersed....... This shows that the mixed Cu135@Au174 core–shell nanoalloy has a similar adsorption energy, for the most favorable site, as a pure gold nano-particle. Cu, however, has the effect of stabilizing the icosahedral structure because Au particles are easily distorted when adding adsorbates....... that it is possible to use the LCAO mode to obtain a realistic estimate of the molecular chemisorption energy for systems where the computation in normal grid mode is not computationally feasible. These corrections are employed when calculating adsorption energies on the Cu, Au and most stable mixed particles...

  11. A rational synthesis of a novel imidazo[4,5-f][1,10]phenanthroline templated Schiff base: Characterization, photoluminescence and DFT/TD-DFT study

    Directory of Open Access Journals (Sweden)

    S. Karslıoğlu

    2017-07-01

    Full Text Available A new imidazo[4,5-f][1,10]phenanthroline (imp derivative imidazo-N5,N6-bis((4-(1H-imidazo[4,5-f][1,10]phenanthroline-2-ylphenylmethylene-1,10-phenanthroline-5,6-diamine (impap was synthesized in five steps starting from bare phenanthroline (phen precursors. The novel compound was fully characterized by 1H-NMR, IR, elemental analysis and electrospray ionization mass spectroscopy (ESI-MS techniques. Solid state emission spectrum of impap showed two distinct strong emission maxima with large Stokes shifts. The ground state gas phase geometry of impap was predicted by DFT calculations. Excited state properties of the molecule were examined through TD-DFT calculations conducted at the optimized geometry. Responsible transitions for the strong fluorescence of impap were assigned to single component charge transfer transitions with large oscillator strengths based on the ground state calculated molecular orbital contributions.

  12. DFT-based inhibitor and promoter selection criteria for pentagonal ...

    Indian Academy of Sciences (India)

    Methane hydrate formation inhibition by methanol and ethylene glycol as well as methane hydrate stabilization by cyclopentane and tetrahydrofuran are critically analysed based on the interaction energy, free energy change, dipole moment and infrared frequency calculation. Calculation of free energy change for formation ...

  13. DFT study on metal-mediated uracil base pair complexes

    Directory of Open Access Journals (Sweden)

    Ayhan Üngördü

    2017-11-01

    Full Text Available The most stable of metal-mediated uracil base pair complexes were determined. Method was used density functional theory, B3LYP. The calculations of systems containing C, H, N, O were described by 6-311++G(d,p and cc-PVTZ basis sets and LANL2DZ and SDD basis sets was used for transition metals. Then Egap values of complexes were calculated and the electrical conductivity of the complexes for single nanowires was studied by band theory. Metal-mediated uracil base pair complexes which will be used as conductive wires in nanotechnology were predicted. In nanoworld, this study is expected to show a way for practical applications.

  14. A computational DFT study of structural transitions in textured solid-fluid interfaces

    Science.gov (United States)

    Yatsyshin, Petr; Parry, Andrew O.; Kalliadasis, Serafim

    2015-11-01

    Fluids adsorbed at walls, in capillary pores and slits, and in more exotic, sculpted geometries such as grooves and wedges can exhibit many new phase transitions, including wetting, pre-wetting, capillary-condensation and filling, compared to their bulk counterparts. As well as being of fundamental interest to the modern statistical mechanical theory of inhomogeneous fluids, these are also relevant to nanofluidics, chemical- and bioengineering. In this talk we will show using a microscopic Density Functional Theory (DFT) for fluids how novel, continuous, interfacial transitions associated with the first-order prewetting line, can occur on steps, in grooves and in wedges, that are sensitive to both the range of the intermolecular forces and interfacial fluctuation effects. These transitions compete with wetting, filling and condensation producing very rich phase diagrams even for relatively simple geometries. We will also discuss practical aspects of DFT calculations, and demonstrate how this statistical-mechanical framework is capable of yielding complex fluid structure, interfacial tensions, and regions of thermodynamic stability of various fluid configurations. As a side note, this demonstrates that DFT is an excellent tool for the investigations of complex multiphase systems. We acknowledge financial support from the European Research Council via Advanced Grant No. 247031.

  15. Computer-Aided Test Flow in Core-Based Design

    NARCIS (Netherlands)

    Zivkovic, V.; Tangelder, R.J.W.T.; Kerkhoff, Hans G.

    2000-01-01

    This paper copes with the efficient test-pattern generation in a core-based design. A consistent Computer-Aided Test (CAT) flow is proposed based on the required core-test strategy. It generates a test-pattern set for the embedded cores with high fault coverage and low DfT area overhead. The CAT

  16. Synthesis, X-ray Structure, Spectroscopic Properties and DFT Studies of a Novel Schiff Base

    Directory of Open Access Journals (Sweden)

    Kew-Yu Chen

    2014-10-01

    Full Text Available A series of Schiff bases, salicylideneaniline derivatives 1–4, was synthesized under mild conditions and characterized by 1H NMR, HRMS, UV-Vis and fluorescence spectra, and single-crystal X-ray diffraction. In solid and aprotic solvents 1–4 exist mainly as E conformers that possess an intramolecular six-membered-ring hydrogen bond. A weak intramolecular C–H×××F hydrogen bond is also observed in fluoro-functionalized Schiff base 4, which generates another S(6 ring motif. The C–H×××F hydrogen bond further stabilizes its structure and leads it to form a planar configuration. Compounds 1–3 exhibit solely a long-wavelength proton-transfer tautomer emission, while dipole-functionalized Schiff base 4 shows remarkable dual emission originated from the excited-state intramolecular charge transfer (ESICT and excited-state intramolecular proton transfer (ESIPT states. Furthermore, the geometric structures, frontier molecular orbitals (MOs and the potential energy curves for 1–4 in the ground and the first singlet excited state were fully rationalized by density functional theory (DFT and time-dependent DFT calculations.

  17. Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand

    Science.gov (United States)

    Naseem, Saira; Khalid, Muhammad; Tahir, Muhammad Nawaz; Halim, Mohammad A.; Braga, Ataualpa A. C.; Naseer, Muhammad Moazzam; Shafiq, Zahid

    2017-09-01

    Herein, we present the synthesis of novel xanthene-based hydrazone (1). The chemical structure of 1 was resolved using spectroscopic techniques such as NMR, FT-IR, UV-VIS and X-ray crystallographic approaches. X-ray diffraction analysis shows that the compound (1) crystallizes in triclinic crystal lattice with the Pbar1 space group and diffused to form multi-layered structure due to non-covalent interactions such as intramolecular hydrogen bonding (H.B). In addition to experimental investigation, density functional theory (DFT) calculation with M06-2X/6-31G(d,p) and B3LYP/6-31G(d,p) level of theories was performed on compound (1) to obtain optimized geometry, spectroscopic and electronic properties. DFT optimized geometry shows good agreement with the experimental XRD structure. The hyper conjugative interactions and hydrogen bonding network are responsible for the stability of compound (1) as revealed by natural bond orbital (NBO) calculation. Moreover, hydrogen bonding network in the dimer is confirmed by FT-IR and thermodynamic studies showing excellent agreement with XRD and NBO findings. TD-DFT/UV-VIS analysis provides insight that maximum excitation is found in 1 which shows good agreement with experimental UV-VIS result. The global reactivity parameters are calculated using the energies of frontier molecular orbitals also disclosed that the compound is more stable might be due to hydrogen bonding network. Experimental and molecular docking studies indicated that this compound has anti-bacterial and anti-diabetic properties. The binding affinity of this compound against the multidrug efflux pump subunit AcrB OS=Escherichia coli (strain K12) and Human Pancreatic Alpha-Amylase is -9.2 and -10.00 kcal/mol which are higher than the control drugs. Pi-Pi, Pi-anaion, amide-pi and pi-alkyl bonds play key role in drug-protein complexes.

  18. Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

    Science.gov (United States)

    Frau, Juan; Hernández-Haro, Noemí; Glossman-Mitnik, Daniel

    2017-03-01

    The experimental pKa of a group of simple amines have been plotted against several Conceptual DFT descriptors calculated by means of different density functionals, basis sets and solvation schemes. It was found that the best fits are those that relate the pKa of the amines with the global hardness η through the MN12SX density functional in connection with the Def2TZVP basis set and the SMD solvation model, using water as a solvent. The parameterized equation resulting from the linear regression analysis has then been used for the prediction of the pKa of small peptides of interest in the study of diabetes and Alzheimer disease. The accuracy of the results is relatively good, with a MAD of 0.36 units of pKa.

  19. Channel estimation in DFT-based offset-QAM OFDM systems.

    Science.gov (United States)

    Zhao, Jian

    2014-10-20

    Offset quadrature amplitude modulation (offset-QAM) orthogonal frequency division multiplexing (OFDM) exhibits enhanced net data rates compared to conventional OFDM, and reduced complexity compared to Nyquist FDM (N-FDM). However, channel estimation in discrete-Fourier-transform (DFT) based offset-QAM OFDM is different from that in conventional OFDM and requires particular study. In this paper, we derive a closed-form expression for the demultiplexed signal in DFT-based offset-QAM systems and show that although the residual crosstalk is orthogonal to the decoded signal, its existence degrades the channel estimation performance when the conventional least-square method is applied. We propose and investigate four channel estimation algorithms for offset-QAM OFDM that vary in terms of performance, complexity, and tolerance to system parameters. It is theoretically and experimentally shown that simple channel estimation can be realized in offset-QAM OFDM with the achieved performance close to the theoretical limit. This, together with the existing advantages over conventional OFDM and N-FDM, makes this technology very promising for optical communication systems.

  20. Pyrone-based Cu(II) complexes, their characterization, DFT based ...

    Indian Academy of Sciences (India)

    ... of P. G. Studies and. Research in Chemistry and Pharmacy, R. D. University, Jabalpur 482 001, India ... fascination.2,3 Such type of metal complexes are quite interesting due to .... in the ground state were optimized by the DFT method using B3LYP ..... Vogel A I 1996 In A Text Book of Qualitative Inorganic. Analysis (7th ...

  1. Optical Absorption and Electron Injection of 4-(Cyanomethylbenzoic Acid Based Dyes: A DFT Study

    Directory of Open Access Journals (Sweden)

    Yuehua Zhang

    2015-01-01

    Full Text Available Density functional theory (DFT and time-dependent density functional theory (TDDFT calculations were carried out to study the ground state geometries, electronic structures, and absorption spectra of 4-(cyanomethylbenzoic acid based dyes (AG1 and AG2 used for dye-sensitized solar cells (DSSCs. The excited states properties and the thermodynamical parameters of electron injection were studied. The results showed that (a two dyes have uncoplanar structures along the donor unit and conjugated bridge space, (b two sensitizers exhibited intense absorption in the UV-Vis region, and (c the excited state oxidation potential was higher than the conduction band edge of TiO2 photoanode. As a result, a solar cell based on the 4-(cyanomethylbenzoic acid based dyes exhibited well photovoltaic performance. Furthermore, nine dyes were designed on the basis of AG1 and AG2 to improve optical response and electron injection.

  2. Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: A DFT computational study

    Science.gov (United States)

    Tanak, Hasan; Marchewka, Mariusz K.; Drozd, Marek

    2013-03-01

    The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated analogue were recorded in the solid phase. The molecular geometry and vibrational frequencies of Bis(melaminium) terephthalate dihydrate in the ground state have been calculated by using the density functional method (B3LYP) with 6-31++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of Nsbnd H⋯O, Nsbnd H⋯N and Osbnd H⋯O types, and those bonds are calculated with DFT method. In addition, molecular electrostatic potential, frontier molecular orbitals and natural bond orbital analysis of the title compound were investigated by theoretical calculations. The lack of the second harmonic generation (SHG) confirms the presence of macroscopic center of inversion.

  3. Actinide-lanthanide separation by bipyridyl-based ligands. DFT calculations and experimental results

    International Nuclear Information System (INIS)

    Borisova, Nataliya E.; Eroshkina, Elizaveta A.; Korotkov, Leonid A.; Ustynyuk, Yuri A.; Alyapyshev, Mikhail Yu.; Eliseev, Ivan I.; Babain, Vasily A.

    2011-01-01

    In order to gain insights into effect of substituents on selectivity of Am/Eu separation, the synthesis and extractions tests were undertaken on the series of bipyridyl-based ligands (amides of 2,2'-bipyridyl-6,6'-dicarboxylic acid: L Ph - N,N'-diethyl-N,N'-diphenyl amide; L Bu2 - tetrabutyl amide; L Oct2 - tetraoctyl amide; L 3FPh - N,N'-diethyl-N,N'-bis-(3-fluorophenyl) amide; as well as N,N'-diethyl-N,N'-diphenyl amide of 4,4'-dibrom-2,2'-bipyridyl-6,6'-dicarboxylic acid and N,N'-diethyl-N,N'-diphenyl amide of 4,4'-dinitro-2,2'-bipyridyl-6,6'-dicarboxylic acid) as well as structure and stability of their complexes with lanthanides and actinides were studied. The extraction tests were performed for Am, lanthanide series and transition metals in polar diluents in presence of chlorinated cobalt dicarbolide and have shown high distribution coefficients for Am. Also was found that the type of substituents on amidic nitrogen exerts great influence on the extraction of light lanthanides. For understanding of the nature of this effect we made QC-calculations at DFT level, binding constants determination and X-Ray structure determination of the complexes. The UV/VIS titration performed show that the composition of all complexes of the amides with lanthanides in solution is 1:1. In spite of the binding constants are high (lgβ about 6-7 in acetonitrile solution), lanthanide ions have binding constants with the same order of magnitude for dialkyl substituted extractants. The X-Ray structures of the complexes of bipyridyl-based amides show the composition of 1:1 and the coordination number of the ions being 10. The DFT optimized structures of the compounds are in good agreement with that obtained by X-Ray. The gas phase affinity of the amides to lanthanides shows strong correlation with the distribution ratios. We can infer that the bipyridyl-based amides form complexes with metal nitrates which have similar structure in solid and gas phases and in solution, and the DFT

  4. Synthesis of novel styryl derivatives from 4-chloro-2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde, study of their photophysical properties and TD-DFT computations

    International Nuclear Information System (INIS)

    Sekar, Nagaiyan; Umape, Prashant G.; Padalkar, Vikas S.; Tayade, Rajratna P.; Ramasami, Ponnadurai

    2014-01-01

    Novel fluorescent styryl push–pull compounds having electron donating thiazole unit were synthesized by condensing 4-chloro-2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde with active methylene compounds via classical Knoevenagel condensation. The synthesized styryl molecules were characterized by spectral analysis. Photophysical properties of these styryl derivatives were analyzed and the effect of change in solvent polarity and viscosity on their absorptive and emissive properties has been investigated. Density functional theory (DFT) and time dependent-density functional theory (TD-DFT) computations have been used to understand the structural, molecular, electronic and photophysical parameters of push–pull dyes. Bakhshiev and Kawski–Chamma–Viallet correlations were used to calculate the ratio of ground to excited state dipole moment of the synthesized novel styryl compounds. -- Highlights: •Novel styryl derivatives are synthesized from thiazole aldehyde. •Photophysical properties of styryl derivatives were evaluated and supported by TD-DFT computations. •Experimental photophysical results are in good agreement with the theoretical results obtained by TD-DFT computations. •Compounds show fluorescence in solid state as well as in solvents of different polarities

  5. The solvent effects on dimethyl phthalate investigated by FTIR characterization, solvent parameter correlation and DFT computation

    Science.gov (United States)

    Chen, Yi; Zhang, Hui; Zhou, Wenzhao; Deng, Chao; Liao, Jian

    2018-06-01

    This study set out with the aim of investigating the solvent effects on dimethyl phthalate (DMP) using FTIR characterization, solvent parameter correlation and DFT calculation. DMP exposed to 17 organic solvents manifested varying shift in the carbonyl stretching vibration frequency (νCdbnd O). Non-alkanols induced Band I and alkanols produced Band I and Band II. Through correlating the νCdbnd O with the empirical solvent scales including acceptor parameter (AN), Schleyer's linear free energy parameter (G), and linear free salvation energy relationships (LSER), Band I was mainly ascribed to non-specific effects from either non-alkanols or alkanol polymers ((alkanol)n). νCdbnd O of the latter indicated minor red shift and less variability compared to the former. An assumption was made and validated about the sequestering of hydroxyl group by the bulky hydrophobic chain in (alkanol)n, creating what we refer to as "screening effects". Ab initio calculation, on the other hand, provided insights for possible hydrogen binding between DMP and (ethanol)n or between ethanol monomers. The two components of Band I observed in inert solvents were assigned to the two Cdbnd O groups adopting differentiated conformations. This in turn prompted our consideration that hydrogen binding was highly selective in favor of lowly associated (alkanol)n and the particular Cdbnd O group having relatively less steric hindrance and stronger electron-donating capacity. Band II was therefore believed to derive from hydrogen-bond interactions mainly in manner of 1:1 and 1:2 DMP-(alkanol)n complexes.

  6. Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest

    OpenAIRE

    Silva, Pedro J.; Ramos, Maria João

    2011-01-01

    The performance of 18 different DFT functionals in the prediction of absolute and relative energies of organic and biochemical acid/base and redox reactions was evaluated, using MP2 extrapolated to the complete basis set limit and CCSD(T)/aug-cc-pVTZ energies as benchmark. Absolute reduction energies were predicted with relatively large average errors (2–4 kcal mol−1) except for the best functional, PBE0 (1.3 ± 1.2 kcal mol−1). The DFT predictions of relative reduction energies afforded mean ...

  7. SU-C-204-03: DFT Calculations of the Stability of DOTA-Based-Radiopharmaceuticals

    Energy Technology Data Exchange (ETDEWEB)

    Khabibullin, A.R.; Woods, L.M. [University of South Florida, Tampa, Florida (United States); Karolak, A.; Budzevich, M.M.; Martinez, M.V. [H. Lee Moffitt Cancer Center and Research Institute, Tampa, Florida (United States); McLaughlin, M.L.; Morse, D.L. [University of South Florida, Tampa, Florida (United States); H. Lee Moffitt Cancer Center and Research Institute, Tampa, Florida (United States)

    2016-06-15

    Purpose: Application of the density function theory (DFT) to investigate the structural stability of complexes applied in cancer therapy consisting of the 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) chelated to Ac225, Fr221, At217, Bi213, and Gd68 radio-nuclei. Methods: The possibility to deliver a toxic payload directly to tumor cells is a highly desirable aim in targeted alpha particle therapy. The estimation of bond stability between radioactive atoms and the DOTA chelating agent is the key element in understanding the foundations of this delivery process. Thus, we adapted the Vienna Ab-initio Simulation Package (VASP) with the projector-augmented wave method and a plane-wave basis set in order to study the stability and electronic properties of DOTA ligand chelated to radioactive isotopes. In order to count for the relativistic effect of radioactive isotopes we included Spin-Orbit Coupling (SOC) in the DFT calculations. Five DOTA complex structures were represented as unit cells, each containing 58 atoms. The energy optimization was performed for all structures prior to calculations of electronic properties. Binding energies, electron localization functions as well as bond lengths between atoms were estimated. Results: Calculated binding energies for DOTA-radioactive atom systems were −17.792, −5.784, −8.872, −13.305, −18.467 eV for Ac, Fr, At, Bi and Gd complexes respectively. The displacements of isotopes in DOTA cages were estimated from the variations in bond lengths, which were within 2.32–3.75 angstroms. The detailed representation of chemical bonding in all complexes was obtained with the Electron Localization Function (ELF). Conclusion: DOTA-Gd, DOTA-Ac and DOTA-Bi were the most stable structures in the group. Inclusion of SOC had a significant role in the improvement of DFT calculation accuracy for heavy radioactive atoms. Our approach is found to be proper for the investigation of structures with DOTA-based

  8. Experimental demonstration of OFDM/OQAM transmission with DFT-based channel estimation for visible laser light communications

    Science.gov (United States)

    He, Jing; Shi, Jin; Deng, Rui; Chen, Lin

    2017-08-01

    Recently, visible light communication (VLC) based on light-emitting diodes (LEDs) is considered as a candidate technology for fifth-generation (5G) communications, VLC is free of electromagnetic interference and it can simplify the integration of VLC into heterogeneous wireless networks. Due to the data rates of VLC system limited by the low pumping efficiency, small output power and narrow modulation bandwidth, visible laser light communication (VLLC) system with laser diode (LD) has paid more attention. In addition, orthogonal frequency division multiplexing/offset quadrature amplitude modulation (OFDM/OQAM) is currently attracting attention in optical communications. Due to the non-requirement of cyclic prefix (CP) and time-frequency domain well-localized pulse shapes, it can achieve high spectral efficiency. Moreover, OFDM/OQAM has lower out-of-band power leakage so that it increases the system robustness against inter-carrier interference (ICI) and frequency offset. In this paper, a Discrete Fourier Transform (DFT)-based channel estimation scheme combined with the interference approximation method (IAM) is proposed and experimentally demonstrated for VLLC OFDM/OQAM system. The performance of VLLC OFDM/OQAM system with and without DFT-based channel estimation is investigated. Moreover, the proposed DFT-based channel estimation scheme and the intra-symbol frequency-domain averaging (ISFA)-based method are also compared for the VLLC OFDM/OQAM system. The experimental results show that, the performance of EVM using the DFT-based channel estimation scheme is improved about 3dB compared with the conventional IAM method. In addition, the DFT-based channel estimation scheme can resist the channel noise effectively than that of the ISFA-based method.

  9. Improving Performance and Versatility of Systems Based on Single-Frequency DFT Detectors Such as AD5933

    Directory of Open Access Journals (Sweden)

    Leonid Matsiev

    2014-12-01

    Full Text Available Turning grand concepts such as the Internet of Things (IoT and Smart Cities into reality requires the development and deployment of a wide variety of computing devices incorporated into the Internet infrastructure. Unsupervised sensing is the cornerstone capability that these devices must have to perform useful functions, while also having low cost of acquisition and ownership, little energy consumption and a small footprint. Impedimetric sensing systems based on the so-called single-frequency DFT detectors possess many of these desirable attributes and are often introduced in remote monitoring and wearable devices. This study presents new methods of improving performance of such detectors. It demonstrates that the main source of systematic errors is the discontinuous test phasor causing the crosstalk between the in-phase and quadrature outputs and the leakage of the input signal. The study derives expressions for these errors as a function of the number of samples and operating frequency, and provides methods for correction. The proposed methods are applied to the operation of a practical device—a network analyzer integrated circuit AD5933—and discussed in detail. These methods achieve complete elimination of leakage errors and expansion of the low limit of the operation frequency range by nearly two decades without additional hardware.

  10. Synthesis, spectroscopy, X-ray crystallography, DFT calculations, DNA binding and molecular docking of a propargyl arms containing Schiff base.

    Science.gov (United States)

    Balakrishnan, C; Subha, L; Neelakantan, M A; Mariappan, S S

    2015-11-05

    A propargyl arms containing Schiff base (L) was synthesized by the condensation of 1-[2-hydroxy-4-(prop-2-yn-1-yloxy)phenyl]ethanone with trans-1,2-diaminocyclohexane. The structure of L was characterized by IR, (1)H NMR, (13)C NMR and UV-Vis spectroscopy and by single crystal X-ray diffraction analysis. The UV-Visible spectral behavior of L in different solvents exhibits positive solvatochromism. Density functional calculation of the L in gas phase was performed by using DFT (B3LYP) method with 6-31G basis set. The computed vibrational frequencies and NMR signals of L were compared with the experimental data. Tautomeric stability study inferred that the enolimine is more stable than the ketoamine form. The charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Electronic absorption and emission spectral studies were used to study the binding of L with CT-DNA. The molecular docking was done to identify the interaction of L with A-DNA and B-DNA. Copyright © 2015 Elsevier B.V. All rights reserved.

  11. Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study

    Directory of Open Access Journals (Sweden)

    Lihui Ou

    2015-01-01

    Full Text Available Developing Pd-lean catalysts for oxygen reduction reaction (ORR is the key for large-scale application of proton exchange membrane fuel cells (PEMFCs. In the present paper, we have proposed a multiple-descriptor strategy for designing efficient and durable ORR Pd-based alloy catalysts. We demonstrated that an ideal Pd-based bimetallic alloy catalyst for ORR should possess simultaneously negative alloy formation energy, negative surface segregation energy of Pd, and a lower oxygen binding ability than pure Pt. By performing detailed DFT calculations on the thermodynamics, surface chemistry and electronic properties of Pd-M alloys, Pd-V, Pd-Fe, Pd-Zn, Pd-Nb, and Pd-Ta, are identified theoretically to have stable Pd segregated surface and improved ORR activity. Factors affecting these properties are analyzed. The alloy formation energy of Pd with transition metals M can be mainly determined by their electron interaction. This may be the origin of the negative alloy formation energy for Pd-M alloys. The surface segregation energy of Pd is primarily determined by the surface energy and the atomic radius of M. The metals M which have smaller atomic radius and higher surface energy would tend to favor the surface segregation of Pd in corresponding Pd-M alloys.

  12. Predictions of Physicochemical Properties of Ionic Liquids with DFT

    Directory of Open Access Journals (Sweden)

    Karl Karu

    2016-07-01

    Full Text Available Nowadays, density functional theory (DFT-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials for electrochemical applications. In this work, we illustrate how theoretical models, computational methods, and informatics techniques can be put together to form a simple DFT-based throughput computational workflow for predicting physicochemical properties of room-temperature ionic liquids. The developed workflow has been used for screening a set of 48 ionic pairs and for analyzing the gathered data. The predicted relative electrochemical stabilities, ionic charges and dynamic properties of the investigated ionic liquids are discussed in the light of their potential practical applications.

  13. DFT-based prediction of reactivity of short-chain alcohol dehydrogenase

    Science.gov (United States)

    Stawoska, I.; Dudzik, A.; Wasylewski, M.; Jemioła-Rzemińska, M.; Skoczowski, A.; Strzałka, K.; Szaleniec, M.

    2017-06-01

    The reaction mechanism of ketone reduction by short chain dehydrogenase/reductase, ( S)-1-phenylethanol dehydrogenase from Aromatoleum aromaticum, was studied with DFT methods using cluster model approach. The characteristics of the hydride transfer process were investigated based on reaction of acetophenone and its eight structural analogues. The results confirmed previously suggested concomitant transfer of hydride from NADH to carbonyl C atom of the substrate with proton transfer from Tyr to carbonyl O atom. However, additional coupled motion of the next proton in the proton-relay system, between O2' ribose hydroxyl and Tyr154 was observed. The protonation of Lys158 seems not to affect the pKa of Tyr154, as the stable tyrosyl anion was observed only for a neutral Lys158 in the high pH model. The calculated reaction energies and reaction barriers were calibrated by calorimetric and kinetic methods. This allowed an excellent prediction of the reaction enthalpies (R2 = 0.93) and a good prediction of the reaction kinetics (R2 = 0.89). The observed relations were validated in prediction of log K eq obtained for real whole-cell reactor systems that modelled industrial synthesis of S-alcohols.

  14. Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium(III) fluoride.

    Science.gov (United States)

    Shyichuk, Andrii; Runowski, Marcin; Lis, Stefan; Kaczkowski, Jakub; Jezierski, Andrzej

    2015-01-30

    Several computational methods, both semiempirical and ab initio, were used to study the influence of the amount of dopant on crystal cell dimensions of CeF3 doped with Tb(3+) ions (CeF3 :Tb(3+) ). AM1, RM1, PM3, PM6, and PM7 semiempirical parameterization models were used, while the Sparkle model was used to represent the lanthanide cations in all cases. Ab initio calculations were performed by means of GGA+U/PBE projector augmented wave density functional theory. The computational results agree well with the experimental data. According to both computation and experiment, the crystal cell parameters undergo a linear decrease with increasing amount of the dopant. The computations performed using Sparkle/PM3 and DFT methods resulted in the best agreement with the experiment with the average deviation of about 1% in both cases. Typical Sparkle/PM3 computation on a 2×2×2 supercell of CeF3:Tb3+ lasted about two orders of magnitude shorter than the DFT computation concerning a unit cell of this material. © 2014 Wiley Periodicals, Inc.

  15. Evaluation of DFT methods for computing the interaction energies of homomolecular and heteromolecular dimers of monosubstituted benzene

    Science.gov (United States)

    Godfrey-Kittle, Andrew; Cafiero, Mauricio

    We present density functional theory (DFT) interaction energies for the sandwich and T-shaped conformers of substituted benzene dimers. The DFT functionals studied include TPSS, HCTH407, B3LYP, and X3LYP. We also include Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory calculations (MP2), as well as calculations using a new functional, P3LYP, which includes PBE and HF exchange and LYP correlation. Although DFT methods do not explicitly account for the dispersion interactions important in the benzene-dimer interactions, we find that our new method, P3LYP, as well as HCTH407 and TPSS, match MP2 and CCSD(T) calculations much better than the hybrid methods B3LYP and X3LYP methods do.

  16. DFT theoretical investigations of π-conjugated molecules based on thienopyrazine and different acceptor moieties for organic photovoltaic cells

    Directory of Open Access Journals (Sweden)

    Mohammed Bourass

    2016-09-01

    Full Text Available In this work, theoretical study by using the DFT method on eleven conjugated compounds based on thienopyrazine is reported. Different electron side groups were introduced to investigate their effects on the electronic structure; The HOMO, LUMO and Gap energy of these compounds have been calculated and reported in this paper. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. Second, we are interested to elucidate the parameters that influence the photovoltaic efficiency toward better understanding of the structure–property relationships. The study of structural, electronic and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials.

  17. Computer Based Expert Systems.

    Science.gov (United States)

    Parry, James D.; Ferrara, Joseph M.

    1985-01-01

    Claims knowledge-based expert computer systems can meet needs of rural schools for affordable expert advice and support and will play an important role in the future of rural education. Describes potential applications in prediction, interpretation, diagnosis, remediation, planning, monitoring, and instruction. (NEC)

  18. DFT Study of Electronic and Optical Properties of Small Oligothiophenes Based on Terthiophene End-capped by Several Donor Groups

    Directory of Open Access Journals (Sweden)

    El Alamy Aziz

    2017-07-01

    Full Text Available Eight small molecules based on terthiophene end-capped by several donor groups have been carried out using density functional theory (DFT and time-dependent (TDDFT methods in neutral and doped states. The theoretical ground-state geometry, electronic structure and optical properties of the studied molecules were obtained by the DFT and TD-DFT methods at the B3LYP level with 6-31G(d basis set. Theoretical knowledge of the highest occupied molecular orbital (HOMO, the lowest unoccupied molecular orbital (LUMO energy levels the gap energy (Eg and the open-circuit voltage (Voc of the studied compounds are calculated and discussed. The effects of the donor group substituents on the geometries and optoelectronic properties of these materials are discussed to investigate the relationship between molecular structure and optoelectronic properties. The results of this work suggest some of these materials as a good candidate for organic solar cells. DOI: http://dx.doi.org/10.17807/orbital.v9i3.995

  19. PBE-DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

    Science.gov (United States)

    Saïl, K.; Bassou, G.; Gafour, M. H.; Miloua, F.

    2015-12-01

    Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units ( n = 1-11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6-31 G( d, p) level of theory and the Perdew-Burke-Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E gap, V oc, and V bi) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies ( E ex), the maximal absorption wavelength (λmax), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs.

  20. PBE–DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

    International Nuclear Information System (INIS)

    Saïl, K.; Bassou, G.; Gafour, M. H.; Miloua, F.

    2015-01-01

    Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units (n = 1–11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6–31 G(d, p) level of theory and the Perdew–Burke–Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E gap , V oc , and V bi ) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies (E ex ), the maximal absorption wavelength (λ max ), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs

  1. PBE–DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

    Energy Technology Data Exchange (ETDEWEB)

    Saïl, K., E-mail: sailkari7@yahoo.com; Bassou, G. [Université Djillali Liabès, Laboratoire de Microscopie, Microanalyse de la Matière et Spectroscopie Moléculaire (L2MSM), Faculté des Sciences Exactes (Algeria); Gafour, M. H. [Centre Universitaire Ahmed Zabana de Rélizane, Institut des Sciences Exactes et Sciences de la Nature et de la Vie, Département de Chimie (Algeria); Miloua, F. [Université Djillali Liabès, Laboratoire de Microscopie, Microanalyse de la Matière et Spectroscopie Moléculaire (L2MSM), Faculté des Sciences Exactes (Algeria)

    2015-12-15

    Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units (n = 1–11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6–31 G(d, p) level of theory and the Perdew–Burke–Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E{sub gap}, V{sub oc}, and V{sub bi}) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies (E{sub ex}), the maximal absorption wavelength (λ{sub max}), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs.

  2. Understanding the interfacial properties of graphene-based materials/BiOI heterostructures by DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Wen-Wu [Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China); Zhao, Zong-Yan, E-mail: zzy@kmust.edu.cn [Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China); Jiangsu Provincial Key Laboratory for Nanotechnology, Nanjing University, Nanjing 210093 (China)

    2017-06-01

    Highlights: • Heterostructure constructing is an effective way to enhance the photocatalytic performance. • Graphene-like materials and BiOI were in contact and formed van der Waals heterostructures. • Band edge positions of GO/g-C{sub 3}N{sub 4} and BiOI changed to form standard type-II heterojunction. • 2D materials can promote the separation of photo-generated electron-hole pairs in BiOI. - Abstract: Heterostructure constructing is a feasible and powerful strategy to enhance the performance of photocatalysts, because they can be tailored to have desirable photo-electronics properties and couple distinct advantageous of components. As a novel layered photocatalyst, the main drawback of BiOI is the low edge position of the conduction band. To address this problem, it is meaningful to find materials that possess suitable band gap, proper band edge position, and high mobility of carrier to combine with BiOI to form hetertrostructure. In this study, graphene-based materials (including: graphene, graphene oxide, and g-C{sub 3}N{sub 4}) were chosen as candidates to achieve this purpose. The charge transfer, interface interaction, and band offsets are focused on and analyzed in detail by DFT calculations. Results indicated that graphene-based materials and BiOI were in contact and formed van der Waals heterostructures. The valence and conduction band edge positions of graphene oxide, g-C{sub 3}N{sub 4} and BiOI changed with the Fermi level and formed the standard type-II heterojunction. In addition, the overall analysis of charge density difference, Mulliken population, and band offsets indicated that the internal electric field is facilitate for the separation of photo-generated electron-hole pairs, which means these heterostructures can enhance the photocatalytic efficiency of BiOI. Thus, BiOI combines with 2D materials to construct heterostructure not only make use of the unique high electron mobility, but also can adjust the position of energy bands and

  3. Spintronics-based computing

    CERN Document Server

    Prenat, Guillaume

    2015-01-01

    This book provides a comprehensive introduction to spintronics-based computing for the next generation of ultra-low power/highly reliable logic, which is widely considered a promising candidate to replace conventional, pure CMOS-based logic. It will cover aspects from device to system-level, including magnetic memory cells, device modeling, hybrid circuit structure, design methodology, CAD tools, and technological integration methods. This book is accessible to a variety of readers and little or no background in magnetism and spin electronics are required to understand its content.  The multidisciplinary team of expert authors from circuits, devices, computer architecture, CAD and system design reveal to readers the potential of spintronics nanodevices to reduce power consumption, improve reliability and enable new functionality.  .

  4. NMR, MP2 and DFT Study of Thiophenoxyketenimines (o-ThioSchiff bases)

    DEFF Research Database (Denmark)

    Saeed, Bahjat Ali; Elias, Rita Sabah; Kamounah, Fadhil S.

    2018-01-01

    Five new thiophenoxyketinimines have been synthesized. 1 H and 13 C NMR spectra as well as deuterium isotope effects on 13 C chemical shifts are determined, and spectra are assigned. DFT and MP2 calculations of both structures, chemical shifts, and isotope effects on chemical shifts are done...... that calculations at the MP2 level are best to obtain correct "C═S" chemical shifts....

  5. Proton affinities of maingroup-element hydrides and noble gases: trends across the periodic table, structural effects, and DFT validation

    NARCIS (Netherlands)

    Swart, M.; Rosler, E.; Bickelhaupt, F.M.

    2006-01-01

    We have carried out an extensive exploration of the gas-phase basicity of archetypal neutral bases across the periodic system using the generalized gradient approximation (GGA) of the density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. First, we validate DFT as a reliable tool for computing

  6. Role of the lattice dynamics in La2-xBaxCuO4 superconductor based on DFT method

    Directory of Open Access Journals (Sweden)

    A Tavana

    2010-09-01

    Full Text Available Electron-phonon coupling parameters are calculated for La2-x BaxCuO4 cuprate superconductor in a wide range of dopings, from undoped to overdoped compounds. In this study we aim to study the quality of such calculations based on DFT method so, the results of σ GGA+U electronic structure calculations are also investigated. The obtained value for electron-phonon coupling is in the same order of previous calculations but, the value obtained for the Hubbard U parameter shows that, such methods are poor in the estimation of electronic correlations to decide about the role of phonons in these compounds based on their results. Moreover, existence of several structural phase transitions with temperature and doping, lead to larger error in these calculations. Based on the calculated phonon dispersions, structural phase transitions can be resulted which shows the ability of DFT in the study of structural properties and the weakness of the strongly correlations in this properties.

  7. DFT/TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno[3,2-b][1]benzothiophene for organic photovoltaic and solar cell applications

    Directory of Open Access Journals (Sweden)

    Mohamed Bourass

    2017-07-01

    Full Text Available In this work, a theoretical study on five organic π-conjugated molecules based on thieno[3,2-b][1]benzothiophene using together quantum methods, density functional theory (DFT and its derivative time dependent-density functional theory (TD-DFT is reported. Different electron side groups were introduced as a bridge to investigate their effects on the electronic structure; The HOMO, LUMO, chemical hardness (η, chemical potential (μ, electronegativity (χ, electrophilicity power (ω, reorganization energy total (λtotal, open circuit voltage (Voc, the gap energy and NBO analysis of these compounds have been reported and discussed in this paper. Thus, our aim is to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations, and at the same time, we are interested to make an idea on the parameters influencing the photovoltaic efficiency toward a better understanding of the structure–property relationships. The calculated results of these compounds reveal that C4, C5, with thiophene and thienopyrazine as a bridge group respectively, can be used as a potential donor of electron in organic Bulk Heterojunction solar cells (BHJ, due to its best electronic and optical properties and good photovoltaic parameters. The study of electronic, optical and structural properties of these compounds could help to design more efficient functional photovoltaic organic materials.

  8. Synthesis, X-ray diffraction method, spectroscopic characterization (FT-IR, 1H and 13C NMR), antimicrobial activity, Hirshfeld surface analysis and DFT computations of novel sulfonamide derivatives

    Science.gov (United States)

    Demircioğlu, Zeynep; Özdemir, Fethi Ahmet; Dayan, Osman; Şerbetçi, Zafer; Özdemir, Namık

    2018-06-01

    Synthesized compounds of N-(2-aminophenyl)benzenesulfonamide 1 and (Z)-N-(2-((2-nitrobenzylidene)amino)phenyl)benzenesulfonamide 2 were characterized by antimicrobial activity, FT-IR, 1H and 13C NMR. Two new Schiff base ligands containing aromatic sulfonamide fragment of (Z)-N-(2-((3-nitrobenzylidene)amino)phenyl)benzenesulfonamide 3 and (Z)-N-(2-((4-nitrobenzylidene)amino)phenyl)benzenesulfonamide 4 were synthesized and investigated by spectroscopic techniques including 1H and 13C NMR, FT-IR, single crystal X-ray diffraction, Hirshfeld surface, theoretical method analyses and by antimicrobial activity. The molecular geometry obtained from the X-ray structure determination was optimized Density Functional Theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set in ground state. From the optimized geometry of the molecules of 3 and 4, the geometric parameters, vibrational wavenumbers and chemical shifts were computed. The optimized geometry results, which were well represented the X-ray data, were shown that the chosen of DFT/B3LYP 6-311G++(d,p) was a successful choice. After a successful optimization, frontier molecular orbitals, chemical activity, non-linear optical properties (NLO), molecular electrostatic mep (MEP), Mulliken population method, natural population analysis (NPA) and natural bond orbital analysis (NBO), which cannot be obtained experimentally, were calculated and investigated.

  9. Structural studies on Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene. An UV, IR, NMR and DFT study. A mini-review

    DEFF Research Database (Denmark)

    Hansen, Poul Erik; Spanget-Larsen, Jens

    2016-01-01

    Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene are chosen as an exemplary case for tautomeric Mannich bases. Molecular structures are calculated. OH stretching frequencies are rationalized based on DFT calculations. Intrinsic deuterium isotope effects on 13C chemical shifts in the M-form a...

  10. Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study

    Directory of Open Access Journals (Sweden)

    Kalpana Galappaththi

    2017-01-01

    Full Text Available Cyanidin is widely considered as a potential natural sensitizer in dye-sensitized solar cells due to its promising electron-donating and electron-accepting abilities and cheap availability. We consider modifications of cyanidin structure in order to obtain broader UV-Vis absorption and hence to achieve better performance in DSSC. The modified molecule consists of cyanidin and the benzothiadiazolylbenzoic acid group, where the benzothiadiazolylbenzoic acid group is attached to the cyanidin molecule by replacing one hydroxyl group. The resulting structure was then computationally simulated by using the Spartan’10 software package. The molecular geometries, electronic structures, absorption spectra, and electron injections of the newly designed organic sensitizer were investigated in this work through density functional theory (DFT and time-dependent density functional theory (TDDFT calculations using the Gaussian’09W software package. Furthermore, TDDFT computational calculations were performed on cyanadin and benzothiadiazolylbenzoic acid separately, as reference. The computational studies on the new sensitizer have shown a reduced HOMO-LUMO gap; bathochromic and hyperchromic shifts of absorption spectra range up to near-infrared region revealing its enhanced ability to sensitize DSSCs.

  11. An approach based on genetic algorithms and DFT for studying clusters: (H2O) n (2 ≤ n ≤ 13) cluster analysis

    International Nuclear Information System (INIS)

    Sabato de Abreu e Silva, Elcio; Anderson Duarte, Helio; Belchior, Jadson Claudio

    2006-01-01

    The present work proposes the application of a genetic algorithm (GA) for determining global minima to be used as seeds for a higher level ab initio method analysis such as density function theory (DFT). Water clusters ((H 2 O) n (2 ≤ n ≤ 13)) are used as a test case and for the initial guesses four empirical potentials (TIP3P, TIP4P, TIP5P and ST2) were considered for the GA calculations. Two types of analysis were performed namely rigid (DFT R M) and non rigid (DFT N RM) molecules for the corresponding structures and energies. For the DFT analysis, the PBE exchange correlation functional and the large basis set A-PVTZ have been used. All structures and their respective energies calculated through the GA method, DFT R M and DFT N RM are compared and discussed. The proposed methodology showed to be very efficient in order to have quasi accurate global minima on the level of ab initio calculations and the data are discussed in the light of previously published results with particular attention to ((H 2 O) n (2 ≤ n ≤ 13)) clusters. The results suggest that the stabilization energy error for the empirical potentials used are additive with respect to the cluster size, roughly 0.5 kcal mol -1 per water molecule after ZPE correction. Finally, the approach of using GA/empirical potential structures as starting point for ab initio optimization methods showed to be a computationally manageable strategy to explore the potential energy surface of large systems at quantum level. In conclusion, this work proposes an alternative approach to accurately study properties of larger systems in a very efficient manner

  12. An approach based on genetic algorithms and DFT for studying clusters: (H{sub 2}O) {sub n} (2 {<=} n {<=} 13) cluster analysis

    Energy Technology Data Exchange (ETDEWEB)

    Sabato de Abreu e Silva, Elcio [Departamento de Quimica - ICEx, Universidade Federal de Minas Gerais, Av. Antonio Carlos 6627, Pampulha (31.270-901) Belo Horizonte, Minas Gerias (Brazil); Anderson Duarte, Helio [Departamento de Quimica - ICEx, Universidade Federal de Minas Gerais, Av. Antonio Carlos 6627, Pampulha (31.270-901) Belo Horizonte, Minas Gerias (Brazil); Belchior, Jadson Claudio [Departamento de Quimica - ICEx, Universidade Federal de Minas Gerais, Av. Antonio Carlos 6627, Pampulha (31.270-901) Belo Horizonte, Minas Gerias (Brazil)], E-mail: jadson@ufmg.br

    2006-04-21

    The present work proposes the application of a genetic algorithm (GA) for determining global minima to be used as seeds for a higher level ab initio method analysis such as density function theory (DFT). Water clusters ((H{sub 2}O) {sub n} (2 {<=} n {<=} 13)) are used as a test case and for the initial guesses four empirical potentials (TIP3P, TIP4P, TIP5P and ST2) were considered for the GA calculations. Two types of analysis were performed namely rigid (DFT{sub R}M) and non rigid (DFT{sub N}RM) molecules for the corresponding structures and energies. For the DFT analysis, the PBE exchange correlation functional and the large basis set A-PVTZ have been used. All structures and their respective energies calculated through the GA method, DFT{sub R}M and DFT{sub N}RM are compared and discussed. The proposed methodology showed to be very efficient in order to have quasi accurate global minima on the level of ab initio calculations and the data are discussed in the light of previously published results with particular attention to ((H{sub 2}O) {sub n} (2 {<=} n {<=} 13)) clusters. The results suggest that the stabilization energy error for the empirical potentials used are additive with respect to the cluster size, roughly 0.5 kcal mol{sup -1} per water molecule after ZPE correction. Finally, the approach of using GA/empirical potential structures as starting point for ab initio optimization methods showed to be a computationally manageable strategy to explore the potential energy surface of large systems at quantum level. In conclusion, this work proposes an alternative approach to accurately study properties of larger systems in a very efficient manner.

  13. Diels-Alder reactions for the rational design of benzo[b]thiophenes: DFT-based guidelines for synthetic chemists

    Science.gov (United States)

    Brasca, Romina; Kneeteman, María N.; Mancini, Pedro M. E.; Fabian, Walter M. F.

    2012-02-01

    In this work we studied the capability of several diene/dienophile pairs to undergo Diels-Alder (DA) reactions leading to benzo[b]thiophenes. A variety of synthetically and commercially available nitrothiophenes were chosen as dienophiles. Methyl 5-nitro-3-thiophenecarboxylate was selected as a potential strong electrophilic candidate based on some DFT-based properties and the substitution pattern of the expected product. The mechanistic details concerning the participation of this dienophile in polar DA reactions were investigated through a theoretical point of view. The results were compared with the experimental outcomes. This methodology should allow synthetic chemists to analyze DA reactions in detail in a stage prior to the synthetic job.

  14. Computation of integral bases

    NARCIS (Netherlands)

    Bauch, J.H.P.

    2015-01-01

    Let $A$ be a Dedekind domain, $K$ the fraction field of $A$, and $f\\in A[x]$ a monic irreducible separable polynomial. For a given non-zero prime ideal $\\mathfrak{p}$ of $A$ we present in this paper a new method to compute a $\\mathfrak{p}$-integral basis of the extension of $K$ determined by $f$.

  15. N-2-Aryl-1,2,3-Triazoles: A novel class of blue–green emitting fluorophores-synthesis, photophysical properties study and dft computations

    Energy Technology Data Exchange (ETDEWEB)

    Padalkar, Vikas S.; Chemate, Santosh B.; Lanke, Sandip K.; Sekar, Nagaiyan, E-mail: n.sekar@ictmumbai.edu.in

    2015-12-15

    Three novel 2-{2-[4-(N,N-diethylamino)–2–hydroxyphenyl]–1H–benzo[d]imidazol–6–yl} –2H–naphtho [1,2-d] [1,2,3] fluorescent triazole derivatives were synthesized from 2-(5-amino-1H-benzimidazol-2-yl)-5-(N,N-diethylamino)phenol and amino substituted naphthylsulphonic acids. The absorption, emission, quantum yields and dipole moments of these compounds were evaluated in methanol, acetonitrile, N,N-dimethylformamide and dimethylsulfoxide. The compounds 8a and 8c absorb in the near visible region, while compound 8b shows two absorption peaks, short wavelength peak is in the near visible region and long wavelength absorption in the visible region. Compounds are fluorescent in solution and emit in blue and green region. The photophysical properties of the 8a–8c were compared with structural analogs reported till date. The experimental absorption and emission properties were compared with the theoretical data obtained by DFT and TD-DFT computations with TD–B3LYP and CAM–B3LYP functional with 6–31G (d) and 6–311G (d) basis sets. Theoretical results obtained by TD-B3LYP functional are well in line with the experimental results. The compounds are thermally stable up to 300 °C. New compounds were characterized by spectral techniques. - Highlights: • First unique study of blue-emitting ESIPT triazoles. • Improved photophysical properties compared to similar analogues. • Experimental and TDDFT data on photophysical properties. • Dipole moments from solvatochromic data.

  16. Muon contact hyperfine field in metals: A DFT calculation

    Science.gov (United States)

    Onuorah, Ifeanyi John; Bonfà, Pietro; De Renzi, Roberto

    2018-05-01

    In positive muon spin rotation and relaxation spectroscopy it is becoming customary to take advantage of density functional theory (DFT) based computational methods to aid the experimental data analysis. DFT-aided muon site determination is especially useful for measurements performed in magnetic materials, where large contact hyperfine interactions may arise. Here we present a systematic analysis of the accuracy of the ab initio estimation of muon's hyperfine contact field on elemental transition metals, performing state-of-the-art spin-polarized plane-wave DFT and using the projector-augmented pseudopotential approach, which allows one to include the core state effects due to the spin ordering. We further validate this method in not-so-simple, noncentrosymmetric metallic compounds, presently of topical interest for their spiral magnetic structure giving rise to skyrmion phases, such as MnSi and MnGe. The calculated hyperfine fields agree with experimental values in all cases, provided the spontaneous spin magnetization of the metal is well reproduced within the approach. To overcome the known limits of the conventional mean-field approximation of DFT on itinerant magnets, we adopt the so-called reduced Stoner theory [L. Ortenzi et al., Phys. Rev. B 86, 064437 (2012), 10.1103/PhysRevB.86.064437]. We establish the accuracy of the estimated muon contact field in metallic compounds with DFT and our results show improved agreement with experiments compared to those of earlier publications.

  17. Structural studies on Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene. An UV, IR, NMR and DFT study. A mini-review

    DEFF Research Database (Denmark)

    Hansen, Poul Erik; Spanget-Larsen, Jens

    2016-01-01

    Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene are chosen as an exemplary case for tautomeric Mannich bases. Molecular structures are calculated. OH stretching frequencies are rationalized based on DFT calculations. Intrinsic deuterium isotope effects on 13C chemical shifts in the M-form a......-form are estimated based on OH bond lengths. The observed deuterium isotope effects on 13C chemical shifts are demonstrated to be largely of equilibrium type except at ambient temperatures....

  18. Insight into destabilization mechanism of Mg-based hydrides interstitially co-doped with nonmetals: a DFT study

    Science.gov (United States)

    Wu, Zhen; Zhu, Luying; Yang, Fusheng; Zhang, Zaoxiao; Nyamsi, Serge N.

    2018-04-01

    Mg-based metal hydride is one of the most promising materials for hydrogen energy storage. However, the high thermal stability due to strong bonding effects between the atoms limits its practical application. In order to reduce the thermal stability, a method of doping double nonmetals into Mg-based system was proposed in this study. The density functional theory (DFT) calculation results showed that the thermal stabilities of both the B-N co-doped Mg-based alloy and its hydride are reduced compared with pure Mg-based system. The relative formation enthalpies of the alloy and its hydride are 0.323 and 0.595 eV atom-1, respectively. The values are much higher than those for either singly B- or N-doped Mg-based system. The more significant destabilization by doping double nonmetal elements than single element is mainly attributed to a dual effect in weakening Mg-Ni/NiH4 bonds, caused by criss-cross interactions between B-Ni and N-Mg bonds.

  19. Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations

    Energy Technology Data Exchange (ETDEWEB)

    Palmer, Michael H., E-mail: m.h.palmer@ed.ac.uk; Ridley, Trevor, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [School of Chemistry, University of Edinburgh, Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland (United Kingdom); Hoffmann, Søren Vrønning, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu; Jones, Nykola C., E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Coreno, Marcello, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [CNR-IMIP, Montelibretti, c/o Laboratorio Elettra, Trieste (Italy); Simone, Monica de, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [CNR-IOM Laboratorio TASC, Trieste (Italy); Grazioli, Cesare [CNR-IOM Laboratorio TASC, Trieste (Italy); Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste (Italy); Zhang, Teng [Department of Physics and Astronomy, University of Uppsala, Uppsala (Sweden); and others

    2015-10-28

    New photoelectron, ultraviolet (UV), and vacuum UV (VUV) spectra have been obtained for bromobenzene by synchrotron study with higher sensitivity and resolution than previous work. This, together with use of ab initio calculations with both configuration interaction and time dependent density functional theoretical methods, has led to major advances in interpretation. The VUV spectrum has led to identification of a considerable number of Rydberg states for the first time. The Franck-Condon (FC) analyses including both hot and cold bands lead to identification of the vibrational structure of both ionic and electronically excited states including two Rydberg states. The UV onset has been interpreted in some detail, and an interpretation based on the superposition of FC and Herzberg-Teller contributions has been performed. In a similar way, the 6 eV absorption band which is poorly resolved is analysed in terms of the presence of two ππ* states of {sup 1}A{sub 1} (higher oscillator strength) and {sup 1}B{sub 2} (lower oscillator strength) symmetries, respectively. The detailed analysis of the vibrational structure of the 2{sup 2}B{sub 1} ionic state is particularly challenging, and the best interpretation is based on equation-of-motion-coupled cluster with singles and doubles computations. A number of equilibrium structures of the ionic and singlet excited states show that the molecular structure is less subject to variation than corresponding studies for iodobenzene. The equilibrium structures of the 3b{sub 1}3s and 6b{sub 2}3s (valence shell numbering) Rydberg states have been obtained and compared with the corresponding ionic limit structures.

  20. Advanced computer-based training

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, H D; Martin, H D

    1987-05-01

    The paper presents new techniques of computer-based training for personnel of nuclear power plants. Training on full-scope simulators is further increased by use of dedicated computer-based equipment. An interactive communication system runs on a personal computer linked to a video disc; a part-task simulator runs on 32 bit process computers and shows two versions: as functional trainer or as on-line predictor with an interactive learning system (OPAL), which may be well-tailored to a specific nuclear power plant. The common goal of both develoments is the optimization of the cost-benefit ratio for training and equipment.

  1. Advanced computer-based training

    International Nuclear Information System (INIS)

    Fischer, H.D.; Martin, H.D.

    1987-01-01

    The paper presents new techniques of computer-based training for personnel of nuclear power plants. Training on full-scope simulators is further increased by use of dedicated computer-based equipment. An interactive communication system runs on a personal computer linked to a video disc; a part-task simulator runs on 32 bit process computers and shows two versions: as functional trainer or as on-line predictor with an interactive learning system (OPAL), which may be well-tailored to a specific nuclear power plant. The common goal of both develoments is the optimization of the cost-benefit ratio for training and equipment. (orig.) [de

  2. Capability-based computer systems

    CERN Document Server

    Levy, Henry M

    2014-01-01

    Capability-Based Computer Systems focuses on computer programs and their capabilities. The text first elaborates capability- and object-based system concepts, including capability-based systems, object-based approach, and summary. The book then describes early descriptor architectures and explains the Burroughs B5000, Rice University Computer, and Basic Language Machine. The text also focuses on early capability architectures. Dennis and Van Horn's Supervisor; CAL-TSS System; MIT PDP-1 Timesharing System; and Chicago Magic Number Machine are discussed. The book then describes Plessey System 25

  3. DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)

    Science.gov (United States)

    Humeniuk, Alexander; Mitrić, Roland

    2017-12-01

    A software package, called DFTBaby, is published, which provides the electronic structure needed for running non-adiabatic molecular dynamics simulations at the level of tight-binding DFT. A long-range correction is incorporated to avoid spurious charge transfer states. Excited state energies, their analytic gradients and scalar non-adiabatic couplings are computed using tight-binding TD-DFT. These quantities are fed into a molecular dynamics code, which integrates Newton's equations of motion for the nuclei together with the electronic Schrödinger equation. Non-adiabatic effects are included by surface hopping. As an example, the program is applied to the optimization of excited states and non-adiabatic dynamics of polyfluorene. The python and Fortran source code is available at http://www.dftbaby.chemie.uni-wuerzburg.de.

  4. A New Approach for Studying Bond Rupture/Closure of a Spiro Benzopyran Photochromic Material: Reactivity Descriptors Derived from Frontier Orbitals and DFT Computed Electrostatic Potential Energy Surface Maps

    Directory of Open Access Journals (Sweden)

    M. S. A. Abdel-Mottaleb

    2016-01-01

    Full Text Available This paper focuses on computations technique within the framework of the TD-DFT theory for studying the relationship between structure-properties of reversible conversion of photochromic materials. Specifically, we report on 1′,3′-dihydro-8-methoxy-1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-(2H-indole] (SP and its isomers. TD-DFT calculated UV-Vis electronic spectra of the closed and open isomers of this photochromic material are in excellent agreement with the experimental results. Moreover, this paper reports on the results of theoretical investigations of reactivity indices that may govern the conversion between spiropyrans and its isomers. In addition, the solvent and rigidity of the medium significantly control the thermal bleaching of the photogenerated colored isomers and hence the switch ability pattern of the photochromic material. The effect of molecular structure computed by DFT in gas-phase and solvents on Cspiro-O bond length has been shown to correlate with photochromic properties. For this compound, DFT optimized geometry could be used to predict photochromism. Furthermore, in an attempt to predict the driving force for MC → SP, this work explores, for the first time, profitable exploitation of the calculated and visualized mapped electrostatic potential energy surfaces (ESP map. Interestingly, it seems that the electrostatic potential forces over the molecular fragments govern spirobond rupture/closure reactions. Thermodynamically, all-trans-colored isomer (CTT is the most stable merocyanine-like form.

  5. Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene

    Science.gov (United States)

    Roychoudhury, Subhayan; O'Regan, David D.; Sanvito, Stefano

    2018-05-01

    Pulay terms arise in the Hellmann-Feynman forces in electronic-structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population defined in terms of the localized orbitals across multiple atoms, then unconventional Pulay terms will emerge due to the variation of the orbital nonorthogonality with ionic translation. Here, we derive the required exact expressions for such terms, which cannot be eliminated by orbital orthonormalization. We have implemented these corrected ionic forces within the linear-scaling density functional theory (DFT) package onetep, and we have used constrained DFT to calculate the reorganization energy of a pentacene molecule adsorbed on a graphene flake. The calculations are performed by including ensemble DFT, corrections for periodic boundary conditions, and empirical Van der Waals interactions. For this system we find that tensorially invariant population analysis yields an adsorbate subspace population that is very close to integer-valued when based upon nonorthogonal Wannier functions, and also but less precisely so when using pseudoatomic functions. Thus, orbitals can provide a very effective population analysis for constrained DFT. Our calculations show that the reorganization energy of the adsorbed pentacene is typically lower than that of pentacene in the gas phase. We attribute this effect to steric hindrance.

  6. Kaxiras’s Porphyrin: DFT Modeling of Redox-Tuned Optical and Electronic Properties in a Theoretically Designed Catechol-Based Bioinspired Platform

    Directory of Open Access Journals (Sweden)

    Orlando Crescenzi

    2017-11-01

    Full Text Available A detailed computational investigation of the 5,6-dihydroxyindole (DHI-based porphyrin-type tetramer first described by Kaxiras as a theoretical structural model for eumelanin biopolymers is reported herein, with a view to predicting the technological potential of this unique bioinspired tetracatechol system. All possible tautomers/conformers, as well as alternative protonation states, were explored for the species at various degrees of oxidation and all structures were geometry optimized at the density functional theory (DFT level. Comparison of energy levels for each oxidized species indicated a marked instability of most oxidation states except the six-electron level, and an unexpected resilience to disproportionation of the one-electron oxidation free radical species. Changes in the highest energy occupied molecular orbital (HOMO–lowest energy unoccupied molecular orbital (LUMO gaps with oxidation state and tautomerism were determined along with the main electronic transitions: more or less intense absorption in the visible region is predicted for most oxidized species. Data indicated that the peculiar symmetry of the oxygenation pattern pertaining to the four catechol/quinone/quinone methide moieties, in concert with the NH centers, fine-tunes the optical and electronic properties of the porphyrin system. For several oxidation levels, conjugated systems extending over two or more indole units play a major role in determining the preferred tautomeric state: thus, the highest stability of the six-electron oxidation state reflects porphyrin-type aromaticity. These results provide new clues for the design of innovative bioinspired optoelectronic materials.

  7. DFT study on the attacking mechanisms of H and OH radicals to G-C and A-T base pairs in water

    Energy Technology Data Exchange (ETDEWEB)

    Okutsu, N.; Shimamura, K.; Shimizu, E.; Kurita, N., E-mail: kurita@cs.tut.ac.jp [Department of Computer Science and Engineering, Toyohashi University of Technology, Toyohashi, Aichi, 441-8580 (Japan); Shulga, S. [Institute for Food Biotechnology and Genomics, National Academy of Sciences of Ukraine, Kyiv (Ukraine); Danilov, V. I. [Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kyiv (Ukraine)

    2016-02-01

    To elucidate the effect of radicals on DNA base pairs, we investigated the attacking mechanism of OH and H radicals to the G-C and A-T base pairs, using the density functional theory (DFT) calculations in water approximated by the continuum solvation model. The DFT calculations revealed that the OH radical abstracts the hydrogen atom of a NH{sub 2} group of G or A base and induces a tautomeric reaction for an A-T base pair more significantly than for a G-C base pair. On the other hand, the H radical prefers to bind to the Cytosine NH{sub 2} group of G-C base pair and induce a tautomeric reaction from G-C to G*-C*, whose activation free energy is considerably small (−0.1 kcal/mol) in comparison with that (42.9 kcal/mol) for the reaction of an A-T base pair. Accordingly, our DFT calculations elucidated that OH and H radicals have a significant effect on A-T and G-C base pairs, respectively. This finding will be useful for predicting the effect of radiation on the genetic information recorded in the base sequences of DNA duplexes.

  8. DFT study on the attacking mechanisms of H and OH radicals to G-C and A-T base pairs in water

    International Nuclear Information System (INIS)

    Okutsu, N.; Shimamura, K.; Shimizu, E.; Kurita, N.; Shulga, S.; Danilov, V. I.

    2016-01-01

    To elucidate the effect of radicals on DNA base pairs, we investigated the attacking mechanism of OH and H radicals to the G-C and A-T base pairs, using the density functional theory (DFT) calculations in water approximated by the continuum solvation model. The DFT calculations revealed that the OH radical abstracts the hydrogen atom of a NH 2 group of G or A base and induces a tautomeric reaction for an A-T base pair more significantly than for a G-C base pair. On the other hand, the H radical prefers to bind to the Cytosine NH 2 group of G-C base pair and induce a tautomeric reaction from G-C to G*-C*, whose activation free energy is considerably small (−0.1 kcal/mol) in comparison with that (42.9 kcal/mol) for the reaction of an A-T base pair. Accordingly, our DFT calculations elucidated that OH and H radicals have a significant effect on A-T and G-C base pairs, respectively. This finding will be useful for predicting the effect of radiation on the genetic information recorded in the base sequences of DNA duplexes

  9. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    GENERAL I ARTICLE. Computer Based ... universities, and later did system analysis, ... sonal computers (PC) and low cost software packages and tools. They can serve as useful learning experience through student projects. Models are .... Let us consider a numerical example: to calculate the velocity of a trainer aircraft ...

  10. DFT based study of transition metal nano-clusters for electrochemical NH3 production

    DEFF Research Database (Denmark)

    Howalt, Jakob Geelmuyden; Bligaard, Thomas; Rossmeisl, Jan

    2013-01-01

    Theoretical studies of the possibility of producing ammonia electrochemically at ambient temperature and pressure without direct N2 dissociation are presented. Density functional theory calculations were used in combination with the computational standard hydrogen electrode to calculate the free...... for electrochemical ammonia production. The competing hydrogen evolution reaction has also been analyzed for comparison....

  11. Matrix-isolation FT-IR and DFT theoretical studies of the intramolecular hydrogen bonding in Mannich bases

    International Nuclear Information System (INIS)

    Pajak, J.; Rospenk, M.; Maes, G.; Sobczyk, L.

    2006-01-01

    FT-IR Ar-matrix isolated spectra were studied for dichloro- (Cl 2 -MB) and tetrachloroderivatives (Cl 4 -MB) of the ortho Mannich base. The spectra were analyzed based on the DFT calculated frequencies and intensities and compared with those recorded in CCl 4 solution in the region of the ν(OH) and ν(OD) vibrations. The matrix-isolated spectra are characterized by narrower ν(OH) and ν(OD) bands with much better resolved fine structure than in solution. The fine structure originates from the anharmonic coupling with the low frequency modes as well as from Fermi resonance. The ν(OD) band shapes can be reproduced exclusively by assuming the Fermi resonance with overtones and summation of the frequencies of modes into which the bridge atoms are involved. The frequency isotopic ratio (ISR) is for both compounds 1.33 while the half-width ratios are equal to 1.82 and 1.94, for Cl 2 -MB and Cl 4 -MB, respectively

  12. Paper-Based and Computer-Based Concept Mappings: The Effects on Computer Achievement, Computer Anxiety and Computer Attitude

    Science.gov (United States)

    Erdogan, Yavuz

    2009-01-01

    The purpose of this paper is to compare the effects of paper-based and computer-based concept mappings on computer hardware achievement, computer anxiety and computer attitude of the eight grade secondary school students. The students were randomly allocated to three groups and were given instruction on computer hardware. The teaching methods used…

  13. Oligothiophene-based colorimetric and ratiometric fluorescence dual-channel cyanide chemosensor: Sensing ability, TD-DFT calculations and its application as an efficient solid state sensor

    Science.gov (United States)

    Lan, Linxin; Li, Tianduo; Wei, Tao; Pang, He; Sun, Tao; Wang, Enhua; Liu, Haixia; Niu, Qingfen

    2018-03-01

    An oligothiophene-based colorimetric and ratiometric fluorescence dual-channel cyanide chemosensor 3 T-2CN was reported. Sensor 3 T-2CN showed both naked-eye recognition and ratiometric fluorescence response for CN- with an excellent selectivity and high sensitivity. The sensing mechanism based on the nucleophilic attack of CN- on the vinyl Cdbnd C bond has been successfully confirmed by the optical measurements, 1H NMR titration, FT-IR spectra as well as the DFT/TD-DFT calculations. Moreover, the detection limit was calculated to be 0.19 μM, which is much lower than the maximum permission concentration in drinking water (1.9 μM). Importantly, test strips (filter paper and TLC plates) containing 3 T-2CN were fabricated, which could act as a practical and efficient solid state optical sensor for CN- in field measurements.

  14. Non-opioid analgesic drug flupirtine: Spectral analysis, DFT computations, in vitro bioactivity and molecular docking study

    Science.gov (United States)

    Leenaraj, D. R.; Hubert Joe, I.

    2017-06-01

    Spectral features of non-opioid analgesic drug flupirtine have been explored by the Fourier transform infrared, Raman and Nuclear magnetic resonance spectroscopic techniques combined with density functional theory computations. The bioactive conformer of flupirtine is stabilized by an intramolecular Csbnd H⋯N hydrogen bonding resulting by the steric strain of hydrogen atoms. Natural bond orbital and natural population analysis support this result. The charge redistribution also has been analyzed. Antimicrobial activities of flupirtine have been screened by agar well disc diffusion and molecular docking methods, which exposes the importance of triaminopyridine in flupirtine.

  15. The qualitative and quantitative accuracy of DFT methods in computing 1J(C–F), 1J(C–N) and nJ(F–F) spin–spin coupling of fluorobenzene and fluoropyridine molecules

    International Nuclear Information System (INIS)

    Adeniyi, Adebayo A.; Ajibade, Peter A.

    2015-01-01

    The qualitative and quantitative quality of DFT methods combined with different basis sets in computing the J-coupling of the types 1 J(C–F) and n J(F–F) are investigated for the fluorobenzene and fluoropyridine derivatives. Interestingly, all of the computational methods perfectly reproduced the experimental order for n J(F–F) but many failed to reproduce the experimental order for 1 J(C–F) coupling. The functional PBEPBE gives the best quantitative values that are closer to the experimental spin–spin coupling when combined with the basis sets aug-cc-pVDZ and DGDZVP but is also part of the methods that fail to perfectly reproduce the experimental order for the 1 J(C–F) coupling. The basis set DGDZVP combined with all the methods except with PBEPBE perfectly reproduces the 1 J(C–F) experimental order. All the methods reproduce either the positive or the negative sign of the experimental spin–spin coupling except for the basis set 6-31+G(d,p) which fails to reproduce the experimental positive value of 3 J(F–F) regardless of what type of DFT methods was used. The values of the FC term is far higher than all other Ramsey terms in the one bond 1 J(C–F) coupling but in the two, three and four bonds n J(F–F) the values of PSO and SD are higher. - Graphical abstract: DFT methods were used to compute the J-coupling of molecules benf, benf2, benf2c, benf2c2, pyrf, pyrfc and pyrfc2, and are presented. Right combination of DFT functional with basis set can reproduce high level EOM-CCSD and experimental J-coupling results. All the methods can reproduce the qualitative order of the experimental J-coupling but not all reproduce the quantitative. The best quantitative results were obtained from PBEPBE combined with the high basis set aug-cc-pVDZ Also, PBEPBE combines with lower basis set DGDZVP to give a highly similar value. - Highlights: • DFT methods were used to compute the J-coupling of the molecules. • Right combination of DFT functional with basis

  16. The DFT investigations of the electron injection in hydrazone-based sensitizers

    KAUST Repository

    Al-Sehemi, Abdullah G.

    2012-03-01

    Quantum chemical calculations were carried out by using density functional theory and time-dependant density functional theory at B3LYP/6-31G(d) and TD-B3LYP/6-31G(d) level of theories. The absorption spectra have been computed with and without solvent. The calculated absorption spectra in ethanol, acetonitrile, and methanol are in good agreement with experimental evidences. The absorption spectra are red shifted compared to System1. On the basis of electron injection and electronic coupling constant, we have shed light on the nature of different sensitizers. The coplanarity between the benzene near anchoring group having LUMO and the bridge (N-N) is broken in System6 and System7 that would hamper the recombination process. The electron injection of System2-System10 is superior to System1. The highest electronic coupling constant has been observed for System6 that followed the System7 and System8. The light-harvesting efficiency of all the sensitizers enlarged in acetonitrile and ethanol. The long-range-corrected functional (LC-BLYP), Coulomb-attenuating method (CAM-B3LYP), and BH and HLYP functional underestimate the excitation energies while B3LYP is good to reproduce the experimental data. Moreover, we have investigated the effect of cyanoacetic acid as anchoring group on the electron injection. © 2012 Springer-Verlag.

  17. DFT-Based Closed-form Covariance Matrix and Direct Waveforms Design for MIMO Radar to Achieve Desired Beampatterns

    KAUST Repository

    Bouchoucha, Taha; Ahmed, Sajid; Al-Naffouri, Tareq Y.; Alouini, Mohamed-Slim

    2017-01-01

    optimization problems. The computational complexity of these algorithms is very high, which makes them difficult to use in practice. In this paper, to achieve the desired beampattern, a low complexity discrete-Fourier-transform based closed-form covariance

  18. Cation-exchanged SAPO-34 for adsorption-based hydrocarbon separations: predictions from dispersion-corrected DFT calculations.

    Science.gov (United States)

    Fischer, Michael; Bell, Robert G

    2014-10-21

    The influence of the nature of the cation on the interaction of the silicoaluminophosphate SAPO-34 with small hydrocarbons (ethane, ethylene, acetylene, propane, propylene) is investigated using periodic density-functional theory calculations including a semi-empirical dispersion correction (DFT-D). Initial calculations are used to evaluate which of the guest-accessible cation sites in the chabazite-type structure is energetically preferred for a set of ten cations, which comprises four alkali metals (Li(+), Na(+), K(+), Rb(+)), three alkaline earth metals (Mg(2+), Ca(2+), Sr(2+)), and three transition metals (Cu(+), Ag(+), Fe(2+)). All eight cations that are likely to be found at the SII site (centre of a six-ring) are then included in the following investigation, which studies the interaction with the hydrocarbon guest molecules. In addition to the interaction energies, some trends and peculiarities regarding the adsorption geometries are analysed, and electron density difference plots obtained from the calculations are used to gain insights into the dominant interaction types. In addition to dispersion interactions, electrostatic and polarisation effects dominate for the main group cations, whereas significant orbital interactions are observed for unsaturated hydrocarbons interacting with transition metal (TM) cations. The differences between the interaction energies obtained for pairs of hydrocarbons of interest (such as ethylene-ethane and propylene-propane) deliver some qualitative insights: if this energy difference is large, it can be expected that the material will exhibit a high selectivity in the adsorption-based separation of alkene-alkane mixtures, which constitutes a problem of considerable industrial relevance. While the calculations show that TM-exchanged SAPO-34 materials are likely to exhibit a very high preference for alkenes over alkanes, the strong interaction may render an application in industrial processes impractical due to the large amount

  19. Computational studies at the density functional theory (DFT) level about the surface functionalization of hexagonal monolayers by chitosan monomer

    Science.gov (United States)

    Ebrahimi, Javad; Ahangari, Morteza Ghorbanzadeh; Jahanshahi, Mohsen

    2018-05-01

    Theoretical investigations based on density functional theory have been carried out to understand the underlying interactions between the chitosan monomer and several types of hexagonal monolayers consisting of pristine and defected graphene and boron-nitride nanosheets. Based on the obtained results, it was found that the type of the interaction for all the systems is of non-covalent nature and the chitosan monomer physically interacts with the surface of mentioned nanostructures. The interaction strength was evaluated by calculating the adsorption energies for the considered systems and it was found that the adsorption of chitosan monomer accompanies by the release of about -0.67 and -0.66 eV energy for pristine graphene and h-BN monolayer, respectively. The role of structural defect has also been considered by embedding a Stone-Wales defect within the structure of mentioned monolayers and it was found that the introduced defect enhances the interactions between the chitosan monomer and nanostructures. The role of dispersion interactions has also been taken into account and it was found that these long-range interactions play the dominating role in the attachment of chitosan monomer onto the graphene sheet, while having strong contribution together with the electrostatic interactions for the stabilization of chitosan onto the surface of h-BN monolayer. For all the cases, the adsorption of chitosan monomer did not change the inherent electronic properties of the nanostructures based on the results of charge transfer analysis and energy gap calculations. The findings of the present work would be very useful in future investigations to explore the potential applications of these hybrid materials in materials science and bio-related fields.

  20. Na-ion batteries based on the inorganic BN nanocluster anodes: DFT studies.

    Science.gov (United States)

    Nejati, K; Hosseinian, A; Bekhradnia, A; Vessally, E; Edjlali, L

    2017-06-01

    It has been recently indicated that the Li-ion batteries may be replaced by Na-ion batteries because of their low safety, high cost, and low-temperature performance, and lack of the Li mineral reserves. Here, using density functional theory calculations, we studied the potential application of B 12 N 12 nanoclusters as anode in Na-ion batteries. Our calculations indicate that the adsorption energy of Na + and Na are about -23.4 and -1.4kcal/mol, respectively, and the pristine BN cage to improve suffers from a low cell voltage (∼0.92V) as an anode in Na-ion batteries. We presented a strategy to increase the cell voltage and performance of Na-ion batteries. We showed that encapsulation of different halides (X=F - , Cl - , or Br - ) into BN cage significantly increases the cell voltage. By increasing the atomic number of X, the Gibbs free energy change of cell becomes more negative and the cell voltage is increased up to 3.93V. The results are discussed based on the structural, energetic, frontier molecular orbital, charge transfer and electronic properties and compared with the performance of other nanostructured anodes. Copyright © 2017 Elsevier Inc. All rights reserved.

  1. Computer-Based Career Interventions.

    Science.gov (United States)

    Mau, Wei-Cheng

    The possible utilities and limitations of computer-assisted career guidance systems (CACG) have been widely discussed although the effectiveness of CACG has not been systematically considered. This paper investigates the effectiveness of a theory-based CACG program, integrating Sequential Elimination and Expected Utility strategies. Three types of…

  2. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 6; Issue 3. Computer Based Modelling and Simulation - Modelling Deterministic Systems. N K Srinivasan. General Article Volume 6 Issue 3 March 2001 pp 46-54. Fulltext. Click here to view fulltext PDF. Permanent link:

  3. Removing damped sinusoidal vibrations in adaptive optics systems using a DFT-based estimation method

    Science.gov (United States)

    Kania, Dariusz

    2017-06-01

    The problem of a vibrations rejection in adaptive optics systems is still present in publications. These undesirable signals emerge because of shaking the system structure, the tracking process, etc., and they usually are damped sinusoidal signals. There are some mechanical solutions to reduce the signals but they are not very effective. One of software solutions are very popular adaptive methods. An AVC (Adaptive Vibration Cancellation) method has been presented and developed in recent years. The method is based on the estimation of three vibrations parameters and values of frequency, amplitude and phase are essential to produce and adjust a proper signal to reduce or eliminate vibrations signals. This paper presents a fast (below 10 ms) and accurate estimation method of frequency, amplitude and phase of a multifrequency signal that can be used in the AVC method to increase the AO system performance. The method accuracy depends on several parameters: CiR - number of signal periods in a measurement window, N - number of samples in the FFT procedure, H - time window order, SNR, THD, b - number of A/D converter bits in a real time system, γ - the damping ratio of the tested signal, φ - the phase of the tested signal. Systematic errors increase when N, CiR, H decrease and when γ increases. The value of systematic error for γ = 0.1%, CiR = 1.1 and N = 32 is approximately 10^-4 Hz/Hz. This paper focuses on systematic errors of and effect of the signal phase and values of γ on the results.

  4. Harmony of computational quantum chemistry and experimental chemistry: Comprehensive DFT studies, microsynthesis, and characterization of mustard gas polysulfide analogues

    Science.gov (United States)

    Saeidian, Hamid; Faraz, Sajjad Mousavi; Mirjafary, Zohreh; Babri, Mehran

    2018-05-01

    After microsynthesis, structures of mustard gas polysulfide analogues were characterized using electron impact (EI) mass spectrometry. General EI fragmentation pathways for such compounds are proposed. The structure of sulfur mustard (HD) and its two other polysulfide analogues have been examined through B3LYP/6-311++G(2d, 2p) calculations. Geometrical analysis of HD shows that the calculated bond distances are satisfactorily comparable with experimental results. Calculated NMR chemical shifts for HD also were compared with experimental data, indicating good agreement both for 1H and 13C atoms. The vibrational frequencies of HD and polysulfide analogues have been precisely assigned. At the end, based on visual inspection of lowest unoccupied molecular orbitals and the relative difference in the total energies of their episulfonium ions, relative reactivity of HD and its polysulfide analogues were investigated.

  5. Rate constants of hydroxyl radical oxidation of polychlorinated biphenyls in the gas phase: A single−descriptor based QSAR and DFT study

    International Nuclear Information System (INIS)

    Yang, Zhihui; Luo, Shuang; Wei, Zongsu; Ye, Tiantian; Spinney, Richard; Chen, Dong; Xiao, Ruiyang

    2016-01-01

    The second‒order rate constants (k) of hydroxyl radical (·OH) with polychlorinated biphenyls (PCBs) in the gas phase are of scientific and regulatory importance for assessing their global distribution and fate in the atmosphere. Due to the limited number of measured k values, there is a need to model the k values for unknown PCBs congeners. In the present study, we developed a quantitative structure–activity relationship (QSAR) model with quantum chemical descriptors using a sequential approach, including correlation analysis, principal component analysis, multi−linear regression, validation, and estimation of applicability domain. The result indicates that the single descriptor, polarizability (α), plays an important role in determining the reactivity with a global standardized function of lnk = −0.054 × α ‒ 19.49 at 298 K. In order to validate the QSAR predicted k values and expand the current k value database for PCBs congeners, an independent method, density functional theory (DFT), was employed to calculate the kinetics and thermodynamics of the gas‒phase ·OH oxidation of 2,4′,5-trichlorobiphenyl (PCB31), 2,2′,4,4′-tetrachlorobiphenyl (PCB47), 2,3,4,5,6-pentachlorobiphenyl (PCB116), 3,3′,4,4′,5,5′-hexachlorobiphenyl (PCB169), and 2,3,3′,4,5,5′,6-heptachlorobiphenyl (PCB192) at 298 K at B3LYP/6–311++G**//B3LYP/6–31 + G** level of theory. The QSAR predicted and DFT calculated k values for ·OH oxidation of these PCB congeners exhibit excellent agreement with the experimental k values, indicating the robustness and predictive power of the single–descriptor based QSAR model we developed. - Highlights: • We developed a single−descriptor based QSAR model for ·OH oxidation of PCBs. • We independently validated the QSAR predicted k values of five PCB congeners with the DFT method. • The QSAR predicted and DFT calculated k for the five PCB congeners exhibit excellent agreement. - We developed a single

  6. Ammonia-based quantum computer

    International Nuclear Information System (INIS)

    Ferguson, Andrew J.; Cain, Paul A.; Williams, David A.; Briggs, G. Andrew D.

    2002-01-01

    We propose a scheme for quantum computation using two eigenstates of ammonia or similar molecules. Individual ammonia molecules are confined inside fullerenes and used as two-level qubit systems. Interaction between these ammonia qubits takes place via the electric dipole moments, and in particular we show how a controlled-NOT gate could be implemented. After computation the qubit is measured with a single-electron electrometer sensitive enough to differentiate between the dipole moments of different states. We also discuss a possible implementation based on a quantum cellular automaton

  7. Comprehensive Characterization of Palygorskite from Torrejon el Rubio (Spain) Based on Experimental Techniques and Theoretical DFT Studies

    International Nuclear Information System (INIS)

    Fernandez, A.M.; Timon, V.; Cubero, J. J.; Sanchez-Ledesma, D. M.; Gutierrez-Nebot, L.; Martinez, J. J.; Romero, C.; Labajo, M.; Melon, A.; Barrios, I.

    2013-01-01

    New data about the physico-chemical, microstructural and crystal-chemical properties of the mineral paligorskite from Torrejon el Rubio (Caceres, Spain) were obtained by a combination of experimental techniques (XRD, FRX, FTIR, TG-DSC, SEM and chemical analyses), as well as geometry optimization by means of the Density Functional Theory (DFT). This study demonstrates the applicability of the mixed theoretical-experimental work to characterize and understand the properties of clay minerals used in technological applications and environmental remediation. (Author)

  8. Comprehensive Characterization of Palygorskite from Torrejon el Rubio (Spain) Based on Experimental Techniques and Theoretical DFT Studies

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez, A.M.; Timon, V.; Cubero, J. J.; Sanchez-Ledesma, D. M.; Gutierrez-Nebot, L.; Martinez, J. J.; Romero, C.; Labajo, M.; Melon, A.; Barrios, I.

    2013-10-01

    New data about the physico-chemical, microstructural and crystal-chemical properties of the mineral paligorskite from Torrejon el Rubio (Caceres, Spain) were obtained by a combination of experimental techniques (XRD, FRX, FTIR, TG-DSC, SEM and chemical analyses), as well as geometry optimization by means of the Density Functional Theory (DFT). This study demonstrates the applicability of the mixed theoretical-experimental work to characterize and understand the properties of clay minerals used in technological applications and environmental remediation. (Author)

  9. DFT computational analysis of piracetam

    Science.gov (United States)

    Rajesh, P.; Gunasekaran, S.; Seshadri, S.; Gnanasambandan, T.

    2014-11-01

    Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals.

  10. TD-DFT Investigation of the Magnetic Circular Dichroism Spectra of Some Purine and Pyrimidine Bases of Nucleic Acids

    DEFF Research Database (Denmark)

    Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick

    2015-01-01

    We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200–300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nucleic acids uracil, thymine, and cytosine, using the B3LYP and CAM–B3LYP functionals. Solvent...

  11. Structure, stability, and electronic properties of AlP nanocages evolved from the world's smallest caged fullerene C20: A computational study at DFT

    Science.gov (United States)

    Baei, Mohammad T.; Koohi, Maryam; Shariati, Minoo

    2018-05-01

    The stability, geometry, and electronic properties of C20 and its AlnPnC20-2n heterofullerenic derivatives where n = 1-10 are probed, at density functional theory (DFT). Vibrational frequency calculations show that exclusive of Al6P6C8 and Al10P8C2, other species are true minima. Exploring of the optimized structures demonstrates the shrinkage of Cdbnd C double bonds to compensate for the longer Csbnd Al, Csbnd P and Alsbnd P single bonds. The calculated binding energy, HOMO-LUMO gap and nucleus independent chemical shift at the cage center (NICS (0)) of Al1P1C18 shows it the most stable structure. While substituting of 1, 2, 3, 4, 6, and 7 Alsbnd P units enhances kinetic stability of the resulting heterofullerenes against electronic excitations via increasing their HOMO-LUMO gap, doping of 5, 8, 9, and 10 Alsbnd P units increases the conductivity of heterofullerenes through decreasing their band gap. Substitutional doping leads to a high point charge upon the surfaces of all derivatives, especially the highest delocalization on Al6P6C8, with range of -2.056 to -1.261 charged carbons, +1.493 to +1.586 charged aluminums, and +0.513 to +0.801 charged phosphor atoms, followed by Al4P4C12. These high charge distributions on the surfaces of the studied analogous can develop their storage capacity and henceforth characterize them worthy of investigation for hydrogen storage. Also, Al1P1C18, Al2P2C16, and Al10P10 are shown as the most aromatic and anti-aromatic nanocages with NICS (0) of -41.60, -39.82, and +22.59 ppm, respectively, compared to C20 (-19.61 ppm). The computed higher dipole moment of Al1P1C18 and Al5P5C10 (4.06 and 3.29 Debye, respectively) exhibits higher reactivity potential and greater affinity of them to more polar solvents. Thus, in both gas phase and polar solvent, Al1P1C18 structure is expected to be stabilized to a greater extent than the other species, which has been confirmed by the thermodynamic and kinetic data.

  12. ZIVIS: A City Computing Platform Based on Volunteer Computing

    International Nuclear Information System (INIS)

    Antoli, B.; Castejon, F.; Giner, A.; Losilla, G.; Reynolds, J. M.; Rivero, A.; Sangiao, S.; Serrano, F.; Tarancon, A.; Valles, R.; Velasco, J. L.

    2007-01-01

    Abstract Volunteer computing has come up as a new form of distributed computing. Unlike other computing paradigms like Grids, which use to be based on complex architectures, volunteer computing has demonstrated a great ability to integrate dispersed, heterogeneous computing resources with ease. This article presents ZIVIS, a project which aims to deploy a city-wide computing platform in Zaragoza (Spain). ZIVIS is based on BOINC (Berkeley Open Infrastructure for Network Computing), a popular open source framework to deploy volunteer and desktop grid computing systems. A scientific code which simulates the trajectories of particles moving inside a stellarator fusion device, has been chosen as the pilot application of the project. In this paper we describe the approach followed to port the code to the BOINC framework as well as some novel techniques, based on standard Grid protocols, we have used to access the output data present in the BOINC server from a remote visualizer. (Author)

  13. Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach.

    Science.gov (United States)

    Shahzadi, Iram; Shaukat, Aqsa; Zara, Zeenat; Irfan, Muhammad; Eliasson, Bertil; Ayub, Khurshid; Iqbal, Javed

    2017-10-01

    Computing the optical rotation of organic molecules can be a real challenge, and various theoretical approaches have been developed in this regard. A benchmark study of optical rotation of various classes of compounds was carried out by Density Functional Theory (DFT) methods. The aim of the present research study was to find out the best-suited functional and basis set to estimate the optical rotations of selected compounds with respect to experimental literature values. Six DFT functional LSDA, BVP86, CAM-B3LYP, B3PW91, and PBE were applied on 22 different compounds. Furthermore, six different basis sets, i.e., 3-21G, 6-31G, aug-cc-pVDZ, aug-cc-pVTZ, DGDZVP, and DGDZVP2 were also applied with the best-suited functional B3LYP. After rigorous effort, it can be safely said that the best combination of functional and basis set is B3LYP/aug-cc-pVTZ for the estimation of optical rotation for selected compounds. © 2017 Wiley Periodicals, Inc.

  14. A new copper(II) Schiff base complex containing asymmetrical tetradentate N.sub.2./sub.O.sub.2./sub. Schiff base ligand: Synthesis, characterization, crystal structure and DFT study

    Czech Academy of Sciences Publication Activity Database

    Grivani, G.; Baghan, S.H.; Vakili, M.; Khalaji, A.D.; Tahmasebi, V.; Eigner, Václav; Dušek, Michal

    2015-01-01

    Roč. 1082, Feb (2015), 91-96 ISSN 0022-2860 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : Schiff-base * copper (II) * complex * single-crystal * thermal decomposition * DFT Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.780, year: 2015

  15. Highly efficient regioselective synthesis, spectroscopic characterizations and DFT calculations of novel hydroxymethylated 1,4-disubstituted-1,2,3-triazole-based sulfonamides

    Science.gov (United States)

    Taheri, Elmira; Mirjafary, Zohreh; Saeidian, Hamid

    2018-04-01

    The novel hydroxymethylated 1,4-disubstituted-1,2,3-triazole-based sulfonamides were synthesized in excellent yields and high regioselectivity via a one-pot, two-step, three-component reaction of N-propargylsulfonamides, sodium azide, and epoxide derivatives under green conditions. Green and mild reaction condition, commercially readily available and inexpensive starting materials, wide scope and easy work-up are the key features of the present method. The Li+ and Na+ ion affinities of the model structure have been also investigated by density functional theory (DFT) studies to find the applicability of these products as ligand in coordination chemistry.

  16. Inversion based on computational simulations

    International Nuclear Information System (INIS)

    Hanson, K.M.; Cunningham, G.S.; Saquib, S.S.

    1998-01-01

    A standard approach to solving inversion problems that involve many parameters uses gradient-based optimization to find the parameters that best match the data. The authors discuss enabling techniques that facilitate application of this approach to large-scale computational simulations, which are the only way to investigate many complex physical phenomena. Such simulations may not seem to lend themselves to calculation of the gradient with respect to numerous parameters. However, adjoint differentiation allows one to efficiently compute the gradient of an objective function with respect to all the variables of a simulation. When combined with advanced gradient-based optimization algorithms, adjoint differentiation permits one to solve very large problems of optimization or parameter estimation. These techniques will be illustrated through the simulation of the time-dependent diffusion of infrared light through tissue, which has been used to perform optical tomography. The techniques discussed have a wide range of applicability to modeling including the optimization of models to achieve a desired design goal

  17. Computation of Difference Grobner Bases

    Directory of Open Access Journals (Sweden)

    Vladimir P. Gerdt

    2012-07-01

    Full Text Available This paper is an updated and extended version of our note \\cite{GR'06} (cf.\\ also \\cite{GR-ACAT}. To compute difference \\Gr bases of ideals generated by linear polynomials we adopt to difference polynomial rings the involutive algorithm based on Janet-like division. The algorithm has been implemented in Maple in the form of the package LDA (Linear Difference Algebra and we describe the main features of the package. Its applications are illustrated by generation of finite difference approximations to linear partial differential equations and by reduction of Feynman integrals. We also present the algorithm for an ideal generated by a finite set of nonlinear difference polynomials. If the algorithm terminates, then it constructs a \\Gr basis of the ideal.

  18. Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study

    Science.gov (United States)

    Erum, Nazia; Azhar Iqbal, Muhammad

    2017-09-01

    Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF3 (X = V, Fe, Co, Ni) fluoro-perovskites using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT). The calculated structural parameters by DFT and analytical methods are found consistent with the experimental results. From the elastic and mechanical properties, it can be inferred that these compounds are elastically stable and anisotropic while KCoF3 is harder than rest of the compounds. Furthermore, thermal behavior of these compounds is analyzed by calculating Debye temperature (θD). The calculated spin dependent magneto-electronic properties in these compounds reveal that exchange splitting is dominated by N-3d orbital. The stable magnetic phase optimizations verify the experimental observations at low temperature. Type of chemical bonding is analyzed with the help of variations in electron density difference distribution that is induced due to changes of the second cation. The linear optical properties are also discussed in terms of optical spectra. The present methodology represents an influential approach to calculate the whole set of mechanical and magneto-opto-electronic parameters, which would support to understand various physical phenomena and empower device engineers for implementing these materials in spintronic applications.

  19. Investigation of the adsorption of ozone molecules on TiO2/WSe2 nanocomposites by DFT computations: Applications to gas sensor devices

    Science.gov (United States)

    Abbasi, Amirali; Sardroodi, Jaber Jahanbin

    2018-04-01

    The adsorption of O3 molecule on the undoped and N-doped TiO2/WSe2 nanocomposites was studied using first principles density functional theory calculations. O3 interaction with TiO2/WSe2 nanocomposites is considered so as to investigate WSe2 effects on the adsorption process. WSe2 favors the adsorption of O3 on TiO2 particles. In other words, WSe2 is conducive to the interaction of O3 molecule with fivefold coordinated titanium sites of TiO2. The effects of vdW interactions were taken into account in order to obtain equilibrium geometries of O3 molecules at TiO2/WSe2 interfaces. For all adsorption configurations, the binding site was positioned on the fivefold coordinated titanium atoms. The results show that the interactions between O3 and TiO2 in TiO2/WSe2 nanocomposites are stronger than those between O3 and bare TiO2, suggesting that WSe2 helps to strengthen the interaction of ozone molecule with TiO2 particles. The results also indicate that the adsorption of the O3 molecule on the N-doped TiO2/WSe2 nanocomposite is more energetically favorable than the adsorption of O3 on the pristine one, representing that the N-doped nanocomposites are more sensitive than the undoped ones. Our DFT results clearly show that the N-doped TiO2/WSe2 nanocomposite would be a promising O3 gas sensor. The electronic structure of the adsorption system was also investigated, including analysis of the total and projected density of states, and charge density differences of the TiO2/WSe2 with adsorbed O3 molecules. The charge density difference calculations indicate that the charges were accumulated over the adsorbed O3 molecule. Besides, the N-doped nanocomposites have better sensing response than the pristine ones. This work was devoted to provide the theory basis for the design and development of novel and advanced O3 sensors based on modified TiO2/WSe2 nanocomposites.

  20. Complexes of DNA bases and Watson-Crick base pairs interaction with neutral silver Agn (n = 8, 10, 12) clusters: a DFT and TDDFT study.

    Science.gov (United States)

    Srivastava, Ruby

    2018-03-01

    We study the binding of the neutral Ag n (n = 8, 10, 12) to the DNA base-adenine (A), guanine (G) and Watson-Crick -adenine-thymine, guanine-cytosine pairs. Geometries of complexes were optimized at the DFT level using the hybrid B3LYP functional. LANL2DZ effective core potential was used for silver and 6-31 + G ** was used for all other atoms. NBO charges were analyzed using the Natural population analysis. The absorption properties of Ag n -A,G/WC complexes were also studied using time-dependent density functional theory. The absorption spectra for these complexes show wavelength in the visible region. It was revealed that silver clusters interact more strongly with WC pairs than with isolated DNA complexes. Furthermore, it was found that the electronic charge transferred from silver to isolated DNA clusters are less than the electronic charge transferred from silver to the Ag n -WC complexes. The vertical ionization potential, vertical electron affinity, hardness, and electrophilicity index of Ag n -DNA/WC complexes have also been discussed.

  1. Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical.

    Science.gov (United States)

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2016-06-21

    In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange-correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH(•) radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH(•) radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

  2. Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

    International Nuclear Information System (INIS)

    Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

    2016-01-01

    In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange–correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH • radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH • radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

  3. TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids.

    Science.gov (United States)

    Fahleson, Tobias; Kauczor, Joanna; Norman, Patrick; Santoro, Fabrizio; Improta, Roberto; Coriani, Sonia

    2015-05-28

    We present a computational study of the magnetic circular dichroism (MCD) spectra in the 200-300 nm wavelength region of purine and its derivative hypoxanthine, as well as of the pyrimidine bases of nucleic acids uracil, thymine, and cytosine, using the B3LYP and CAM-B3LYP functionals. Solvent effects are investigated within the polarizable continuum model and by inclusion of explicit water molecules. In general, the computed spectra are found to be in good agreement with the experimental ones, apart from some overall blue shifts. Both the pseudo-A term shape of the MCD spectra of the purines and the B term shape of the spectra of pyrimidine bases are reproduced. Our calculations also correctly reproduce the reversed phase of the MCD bands in purine compared to that of its derivatives present in nucleic acids. Solvent effects are sizable and system specific, but they do not in general alter the qualitative shape of the spectra. The bands are dominated by the bright π → π* transitions, and our calculations in solution nicely reproduce their energy differences, improving the estimates obtained in the gas phase. Shoulders are predicted for purine and uracil due to n → π* excitations, but they are too weak to be observed in the experiment.

  4. Synthesis, spectroscopic studies, DFT calculations, electrochemical evaluation, BSA binding and molecular docking of an aroylhydrazone -based cis-dioxido Mo(VI) complex

    Science.gov (United States)

    Mohamadi, Maryam; Faghih-Mirzaei, Ehsan; Ebrahimipour, S. Yousef; Sheikhshoaie, Iran; Haase, Wolfgang; Foro, Sabine

    2017-07-01

    A cis-dioxido Mo(VI) complex, [MoO2(L)(MeOH)], [L2-: (3-methoxy-2-oxidobenzylidene) benzohydrazonate], has been synthesized and characterized using physicochemical and spectroscopic techniques including elemental analysis, FT-IR, 1HNMR, UV-Vis spectroscopy, molar conductivity and single crystal X-ray diffraction. DFT calculations in the ground state of the complex were carried out using hybrid functional B3LYP with DGDZVP as basis set. Non-linear optical properties including electric dipole moment (μ), polarizability (α) and molecular first hyperpolarizability (β) of the compound were also computed. The values of linear polarizability and first hyperpolarizability obtained for the studied molecule indicated that the compound could be a good candidate of nonlinear optical materials. TD-DFT calculation and molecular electrostatic potential (MEP) were also performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the complex at different temperatures have been calculated. The interaction of a synthesized complex, with bovine serum albumin was also thoroughly investigated using experimental and theoretical studies. UV-Vis absorption and fluorescence quenching techniques were used to determine the binding parameters as well as the mechanism of the interaction. The values of binding constants were in the range of 104-105 M-1 demonstrating a moderate interaction between the synthesized complex and BSA making the protein suitable for transportation and delivery of the compound. Thermodynamic parameters were also indicating a binding through van der Waals force or hydrogen bond of [MoO2(L)(MeOH)] to BSA. The results obtained from docking studies were consistent to those obtained from experimental studies.

  5. Advantages of GPU technology in DFT calculations of intercalated graphene

    Science.gov (United States)

    Pešić, J.; Gajić, R.

    2014-09-01

    Over the past few years, the expansion of general-purpose graphic-processing unit (GPGPU) technology has had a great impact on computational science. GPGPU is the utilization of a graphics-processing unit (GPU) to perform calculations in applications usually handled by the central processing unit (CPU). Use of GPGPUs as a way to increase computational power in the material sciences has significantly decreased computational costs in already highly demanding calculations. A level of the acceleration and parallelization depends on the problem itself. Some problems can benefit from GPU acceleration and parallelization, such as the finite-difference time-domain algorithm (FTDT) and density-functional theory (DFT), while others cannot take advantage of these modern technologies. A number of GPU-supported applications had emerged in the past several years (www.nvidia.com/object/gpu-applications.html). Quantum Espresso (QE) is reported as an integrated suite of open source computer codes for electronic-structure calculations and materials modeling at the nano-scale. It is based on DFT, the use of a plane-waves basis and a pseudopotential approach. Since the QE 5.0 version, it has been implemented as a plug-in component for standard QE packages that allows exploiting the capabilities of Nvidia GPU graphic cards (www.qe-forge.org/gf/proj). In this study, we have examined the impact of the usage of GPU acceleration and parallelization on the numerical performance of DFT calculations. Graphene has been attracting attention worldwide and has already shown some remarkable properties. We have studied an intercalated graphene, using the QE package PHonon, which employs GPU. The term ‘intercalation’ refers to a process whereby foreign adatoms are inserted onto a graphene lattice. In addition, by intercalating different atoms between graphene layers, it is possible to tune their physical properties. Our experiments have shown there are benefits from using GPUs, and we reached an

  6. Advantages of GPU technology in DFT calculations of intercalated graphene

    International Nuclear Information System (INIS)

    Pešić, J; Gajić, R

    2014-01-01

    Over the past few years, the expansion of general-purpose graphic-processing unit (GPGPU) technology has had a great impact on computational science. GPGPU is the utilization of a graphics-processing unit (GPU) to perform calculations in applications usually handled by the central processing unit (CPU). Use of GPGPUs as a way to increase computational power in the material sciences has significantly decreased computational costs in already highly demanding calculations. A level of the acceleration and parallelization depends on the problem itself. Some problems can benefit from GPU acceleration and parallelization, such as the finite-difference time-domain algorithm (FTDT) and density-functional theory (DFT), while others cannot take advantage of these modern technologies. A number of GPU-supported applications had emerged in the past several years (www.nvidia.com/object/gpu-applications.html). Quantum Espresso (QE) is reported as an integrated suite of open source computer codes for electronic-structure calculations and materials modeling at the nano-scale. It is based on DFT, the use of a plane-waves basis and a pseudopotential approach. Since the QE 5.0 version, it has been implemented as a plug-in component for standard QE packages that allows exploiting the capabilities of Nvidia GPU graphic cards (www.qe-forge.org/gf/proj). In this study, we have examined the impact of the usage of GPU acceleration and parallelization on the numerical performance of DFT calculations. Graphene has been attracting attention worldwide and has already shown some remarkable properties. We have studied an intercalated graphene, using the QE package PHonon, which employs GPU. The term ‘intercalation’ refers to a process whereby foreign adatoms are inserted onto a graphene lattice. In addition, by intercalating different atoms between graphene layers, it is possible to tune their physical properties. Our experiments have shown there are benefits from using GPUs, and we reached an

  7. Computer-Based Linguistic Analysis.

    Science.gov (United States)

    Wright, James R.

    Noam Chomsky's transformational-generative grammar model may effectively be translated into an equivalent computer model. Phrase-structure rules and transformations are tested as to their validity and ordering by the computer via the process of random lexical substitution. Errors appearing in the grammar are detected and rectified, and formal…

  8. DFT-Based Simulation and Experimental Validation of the Topotactic Transformation of MgAl Layered Double Hydroxides.

    Science.gov (United States)

    Zhang, Shi-Tong; Dou, Yibo; Zhou, Junyao; Pu, Min; Yan, Hong; Wei, Min; Evans, David G; Duan, Xue

    2016-09-05

    The thermal topotactic transformation mechanism of MgAl layered double hydroxides (LDHs) is investigated by a combined theoretical and experimental study. Thermogravimetric differential thermal analysis (TG-DTA) results reveal that the LDH phase undergoes four key endothermic events at 230, 330, 450, and 800 °C. DFT calculations show that the LDH decomposes into CO2 and residual O atoms via a monodentate intermediate at 330 °C. At 450 °C, the metal cations almost maintain their original distribution within the LDH(001) facet during the thermal dehydration process, but migrate substantially along the c-axis direction perpendicular to the (001) facet; this indicates that the metal arrangement/dispersion in the LDH matrix is maintained two-dimensionally. A complete collapse of the layered structure occurs at 800 °C, which results in a totally disordered cation distribution and many holes in the final product. The structures of the simulated intermediates are highly consistent with the observed in situ powder XRD data for the MgAl LDH sample calcined at the corresponding temperatures. Understanding the structural topotactic transformation process of LDHs would provide helpful information for the design and preparation of metal/metal oxides functional materials derived from LDH precursors. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Crystal structures and electronic properties of BaC2 isomers by theoretical study based on DFT

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Band structures and electronic properties of two BaC2 isomers were calculated by using density func-tional theory(DFT) properly.The ionic bond features are all typical between cation(Ba) and anion clusters(C2) in both structures of the isomers.However,a much stronger covalent bond exists in anion clusters which can be seen by inspecting the electron distribution contour that has a dull bell like shape between two carbon atoms.The shortest distance between Ba2+ and C22? and the bond length in anion clusters are different in these isomers of BaC2,which are 0.2945 nm and 0.1185 nm for the structure with the I4/mmm space group and 0.2744 and 0.1136 nm with the C2/c type,respectively.Band structures were clarified by combining the DOS to indicate the ionic bonding features more clearly.Population analysis provided further evidence on these ideas.Thermodynamical calculation results reveal that the transition temperature of these two polymorphs of BaC2 locates near 132 K,which is consistent with the recent experimental results.

  10. Diffusion of 1,4-butanedithiol radicals on Au(111) and Au(100): A DFT-based comparison

    Energy Technology Data Exchange (ETDEWEB)

    Franke, Andreas; Pehlke, Eckhard [Institut fuer Theoretische Physik und Astrophysik, Universitaet Kiel, 24098 Kiel (Germany)

    2010-07-01

    Organic molecules chemisorbed on surfaces hold the perspective of surface functionalization. The 1,4-butanedithiol radical chemisorbed at the Au(111) or Au(100) surface serves as a model system for the S-Au molecule-substrate bond. Density functional total-energy calculations have been carried out for the chemisorption of the radical on the unreconstructed Au surfaces, which are both known to be stabilized under electrochemical conditions. Local minima with close-by energies indicate multi-valley potential-energy surfaces, which originate from the interplay between the two S-Au adsorbate-substrate bonds and the internal degrees of freedom of the butanedithiol radical. Diffusion paths of the radical on both Au surfaces have been calculated within DFT using VASP. The diffusion barriers for translation and rotation of the radical differ. They can be fine-tuned by varying the applied potential in the electrochemical cell. This is considered theoretically by inspecting the variation of the dipole moment along the reaction paths. Consequences for the dynamics of succeeding diffusion hops are discussed.

  11. Molecular Structure, Spectroscopic and DFT Computational Studies of Arylidene-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H-trione

    Directory of Open Access Journals (Sweden)

    Assem Barakat

    2016-09-01

    Full Text Available Reaction of barbituric acid derivatives and di-substituted benzaldehyde in water afforded arylidene-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H-trione derivatives (1 and 2. The one step reaction proceeded efficiently, smoothly, and in excellent yield. The arylidene compounds were characterized by spectrophotometric tools plus X-ray single crystal diffraction technique. Quantum chemical calculations were performed using the DFT/B3LYP method to optimize the structure of the two isomers (1 and 2 in the gas phase. The optimized structures were found to agree well with the experimental X-ray structure data. The highest occupied (HOMO and lowest unoccupied (LUMO frontier molecular orbitals analyses were performed and the atomic charges were calculated using natural populationanalysis.

  12. Computer-Based Learning in Chemistry Classes

    Science.gov (United States)

    Pietzner, Verena

    2014-01-01

    Currently not many people would doubt that computers play an essential role in both public and private life in many countries. However, somewhat surprisingly, evidence of computer use is difficult to find in German state schools although other countries have managed to implement computer-based teaching and learning in their schools. This paper…

  13. Spectroscopic and TD-DFT studies on the dual mode fluorescent chemosensors based on pyrene thiosemicarbazones, and its application as molecular-scale logic devices

    Energy Technology Data Exchange (ETDEWEB)

    Basheer, Sabeel M. [Department of Chemistry, National Institute of Technology, Tiruchirappalli 620 015 (India); Willis, Anthony C. [Research School of Chemistry, The Australian National University, Canberra, ACT 2601 (Australia); Sreekanth, Anandaram, E-mail: sreekanth@nitt.edu [Department of Chemistry, National Institute of Technology, Tiruchirappalli 620 015 (India)

    2017-03-15

    Two newly synthesised pyrene based molecules are hereby reported as molecular switches. The absorption and emission response for receptors with and without F{sup −}, CN{sup −} and Cu{sup 2+} ions can mimic multiple logic gate such as AND, NOR, XNOR, OR, XOR, INHIBITION and TRANSFER gates. The fluorescence reversibility was checked with the alternative addition of fluoride and calcium ions, which can be explained by the “Read-Erase-Read-Write” logic loop. The calculated binding constant value show PyBTSC is better chemosensor than PyCTSC, and the binding affinity is in the order of Cu{sup 2+}Г‹Ж’F{sup -}Г‹Ж’CN{sup −.} The detailed mechanism was investigated using DFT and TD-DFT calculations. The fluorescence quenching behaviour of receptor-F complex can be explained by PET mechanism along with ESPT process. The proton attached to the nitrogen which is adjacent to pyrene moiety is first make the hydrogen bond with fluoride ion at the excited state, which has confirmed by natural bond orbital (NBO) and potential energy surface (PES) analysis. - Graphical abstract: The newly synthesised thiocarbazone derivates used as an effective and selective colourimetric and “turn on” fluorescence sensor for copper ion and ‘turn off’ for fluoride and cyanide anion. The presence and absence of ions were considered as input signals and the corresponding absorption and emission responses were consired as output. The proton transfer from the nitrogen adjacent to pyrene moiety, and which takes place at the excited state (ESPT).

  14. Investigating actinide compounds within a hybrid MCSCF-DFT model

    International Nuclear Information System (INIS)

    Fromager, E.; Jensen, H.J.A.; Wahlin, P.; Real, F.; Wahlgren, U.

    2007-01-01

    Complete text of publication follows: Investigations of actinide chemistry with quantum chemical methods still remain a complicated task since it requires an accurate and efficient treatment of the environment (crystal or solvent) as well as relativistic and electron correlation effects. Concerning the latter, the current correlated methods, based on either Density-Functional Theory (DFT) or Wave-Function Theory (WFT), have their advantages and drawbacks. On the one hand, Kohn-Sham DFT (KS-DFT) calculates the dynamic correlation quite accurately and at a fairly low computational cost. However, it does not treat adequately the static correlation, which is significant in some actinide compounds because of the near-degeneracy of the 5f orbitals: a first example is the bent geometry obtained in KS-DFT(B3LYP) for the neptunyl ion NpO 2 3+ , which is found to be linear within a Multi-Configurational Self-Consistent Field (MCSCF) model [1]. A second one is the stable and bent geometry obtained in KS-DFT(B3LYP) for the plutonyl ion PuO 2 4+ , which disintegrates at the MCSCF level [1]. On the other hand, WFT can describe the static correlation, using for example a MCSCF model, but then an important part of the dynamic correlation has to be neglected. This can be recovered with perturbation-theory based methods like for example CASPT2 or NEVPT2, but their computational complexity prevents large scale calculations. It is therefore of great interest to develop a hybrid MCSCF-DFT model which combines the best of both WFT and DFT approaches. The merge of WFT and DFT can be achieved by splitting the two-electron interaction into long-range and short-range parts [2]. The long-range part is then treated by WFT and the short-range part by DFT. We use the so-called 'erf' long-range interaction erf(μr 12 )/r 12 , which is based on the standard error function, and where μ is a free parameter which controls the long/short-range decomposition. The newly proposed recipe for the

  15. Benchmark CCSD(T) and DFT study of binding energies in Be7 - 12: in search of reliable DFT functional for beryllium clusters

    Science.gov (United States)

    Labanc, Daniel; Šulka, Martin; Pitoňák, Michal; Černušák, Ivan; Urban, Miroslav; Neogrády, Pavel

    2018-05-01

    We present a computational study of the stability of small homonuclear beryllium clusters Be7 - 12 in singlet electronic states. Our predictions are based on highly correlated CCSD(T) coupled cluster calculations. Basis set convergence towards the complete basis set limit as well as the role of the 1s core electron correlation are carefully examined. Our CCSD(T) data for binding energies of Be7 - 12 clusters serve as a benchmark for performance assessment of several density functional theory (DFT) methods frequently used in beryllium cluster chemistry. We observe that, from Be10 clusters on, the deviation from CCSD(T) benchmarks is stable with respect to size, and fluctuating within 0.02 eV error bar for most examined functionals. This opens up the possibility of scaling the DFT binding energies for large Be clusters using CCSD(T) benchmark values for smaller clusters. We also tried to find analogies between the performance of DFT functionals for Be clusters and for the valence-isoelectronic Mg clusters investigated recently in Truhlar's group. We conclude that it is difficult to find DFT functionals that perform reasonably well for both beryllium and magnesium clusters. Out of 12 functionals examined, only the M06-2X functional gives reasonably accurate and balanced binding energies for both Be and Mg clusters.

  16. DFT-Based Closed-form Covariance Matrix and Direct Waveforms Design for MIMO Radar to Achieve Desired Beampatterns

    KAUST Repository

    Bouchoucha, Taha

    2017-01-23

    In multiple-input multiple-out (MIMO) radar, for desired transmit beampatterns, appropriate correlated waveforms are designed. To design such waveforms, conventional MIMO radar methods use two steps. In the first step, the waveforms covariance matrix, R, is synthesized to achieve the desired beampattern. While in the second step, to realize the synthesized covariance matrix, actual waveforms are designed. Most of the existing methods use iterative algorithms to solve these constrained optimization problems. The computational complexity of these algorithms is very high, which makes them difficult to use in practice. In this paper, to achieve the desired beampattern, a low complexity discrete-Fourier-transform based closed-form covariance matrix design technique is introduced for a MIMO radar. The designed covariance matrix is then exploited to derive a novel closed-form algorithm to directly design the finite-alphabet constant-envelope waveforms for the desired beampattern. The proposed technique can be used to design waveforms for large antenna array to change the beampattern in real time. It is also shown that the number of transmitted symbols from each antenna depends on the beampattern and is less than the total number of transmit antenna elements.

  17. Computer Based Modelling and Simulation

    Indian Academy of Sciences (India)

    where x increases from zero to N, the saturation value. Box 1. Matrix Meth- ... such as Laplace transforms and non-linear differential equa- tions with .... atomic bomb project in the. US in the early ... his work on game theory and computers.

  18. Redesign of the DFT/MRCI Hamiltonian

    Energy Technology Data Exchange (ETDEWEB)

    Lyskov, Igor; Kleinschmidt, Martin; Marian, Christel M., E-mail: Christel.Marian@hhu.de [Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany)

    2016-01-21

    The combined density functional theory and multireference configuration interaction (DFT/MRCI) method of Grimme and Waletzke [J. Chem. Phys. 111, 5645 (1999)] is a well-established semi-empirical quantum chemical method for efficiently computing excited-state properties of organic molecules. As it turns out, the method fails to treat bi-chromophores owing to the strong dependence of the parameters on the excitation class. In this work, we present an alternative form of correcting the matrix elements of a MRCI Hamiltonian which is built from a Kohn-Sham set of orbitals. It is based on the idea of constructing individual energy shifts for each of the state functions of a configuration. The new parameterization is spin-invariant and incorporates less empirism compared to the original formulation. By utilizing damping techniques together with an algorithm of selecting important configurations for treating static electron correlation, the high computational efficiency has been preserved. The robustness of the original and redesigned Hamiltonians has been tested on experimentally known vertical excitation energies of organic molecules yielding similar statistics for the two parameterizations. Besides that, our new formulation is free from artificially low-lying doubly excited states, producing qualitatively correct and consistent results for excimers. The way of modifying matrix elements of the MRCI Hamiltonian presented here shall be considered as default choice when investigating photophysical processes of bi-chromophoric systems such as singlet fission or triplet-triplet upconversion.

  19. Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies

    Science.gov (United States)

    Murthy, P. Krishna; Smitha, M.; Sheena Mary, Y.; Armaković, Stevan; Armaković, Sanja J.; Rao, R. Sreenivasa; Suchetan, P. A.; Giri, L.; Pavithran, Rani; Van Alsenoy, C.

    2017-12-01

    Crystal and molecular structure of newly synthesized compound 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole (BMMBI) has been authenticated by single crystal X-ray diffraction, FT-IR, FT-Raman, 1H NMR, 13C NMR and UV-Visible spectroscopic techniques; compile both experimental and theoretical results which are performed by DFT/B3LYP/6-311++G(d,p) method at ground state in gas phase. Visualize nature and type of intermolecular interactions and crucial role of these interactions in supra-molecular architecture has been investigated by use of a set of graphical tools 3D-Hirshfeld surfaces and 2D-fingerprint plots analysis. The title compound stabilized by strong intermolecular hydrogen bonds N⋯Hsbnd O and O⋯Hsbnd O, which are envisaged by dark red spots on dnorm mapped surfaces and weak Br⋯Br contacts envisaged by red spot on dnorm mapped surface. The detailed fundamental vibrational assignments of wavenumbers were aid by with help of Potential Energy distribution (PED) analysis by using GAR2PED program and shows good agreement with experimental values. Besides frontier orbitals analysis, global reactivity descriptors, natural bond orbitals and Mullikan charges analysis were performed by same basic set at ground state in gas phase. Potential reactive sites of the title compound have been identified by ALIE, Fukui functions and MEP, which are mapped to the electron density surfaces. Stability of BMMBI have been investigated from autoxidation process and pronounced interaction with water (hydrolysis) by using bond dissociation energies (BDE) and radial distribution functions (RDF), respectively after MD simulations. In order to identify molecule's most important reactive spots we have used a combination of DFT calculations and MD simulations. Reactivity study encompassed calculations of a set of quantities such as: HOMO-LUMO gap, MEP and ALIE surfaces, Fukui functions, bond dissociation energies and radial distribution functions. To confirm the potential

  20. Identity-Based Authentication for Cloud Computing

    Science.gov (United States)

    Li, Hongwei; Dai, Yuanshun; Tian, Ling; Yang, Haomiao

    Cloud computing is a recently developed new technology for complex systems with massive-scale services sharing among numerous users. Therefore, authentication of both users and services is a significant issue for the trust and security of the cloud computing. SSL Authentication Protocol (SAP), once applied in cloud computing, will become so complicated that users will undergo a heavily loaded point both in computation and communication. This paper, based on the identity-based hierarchical model for cloud computing (IBHMCC) and its corresponding encryption and signature schemes, presented a new identity-based authentication protocol for cloud computing and services. Through simulation testing, it is shown that the authentication protocol is more lightweight and efficient than SAP, specially the more lightweight user side. Such merit of our model with great scalability is very suited to the massive-scale cloud.

  1. Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview

    International Nuclear Information System (INIS)

    Obot, I.B.; Macdonald, D.D.; Gasem, Z.M.

    2015-01-01

    The use of computational chemistry as a tool in the design and development of organic corrosion inhibitors has been greatly enhanced by the development of density functional theory (DFT). Whereas, traditionally, corrosion scientists have identified new corrosion inhibitor molecules either by incrementally changing the structures of existing inhibitors or by testing hundreds of compounds in the laboratory, these experimental means are often very expensive and time-consuming. Thus, ongoing hardware and software advances have opened the door for powerful use of theoretical chemistry in corrosion inhibition research at a reduced cost. DFT has enabled corrosion scientist to accurately predict the inhibition efficacies of organic corrosion inhibitors based on electronic/molecular properties and reactivity indices. This review summarizes the main features of DFT, giving a brief background to selected DFT-based chemical reactivity concepts, calculations and their applications to organic corrosion inhibitor design. The paper also reviews the principles upon which modern corrosion science is based with emphasis on corrosion in the oil and gas industry and with the goal of identifying important issues in the design of new, more effective inhibitors in this field. The impact of this review is to illustrate the enormous power of DFT and to identify shortcomings in past work, including the assumption that inhibitors only interact with bare metal surfaces.

  2. Analyzing the errors of DFT approximations for compressed water systems

    International Nuclear Information System (INIS)

    Alfè, D.; Bartók, A. P.; Csányi, G.; Gillan, M. J.

    2014-01-01

    We report an extensive study of the errors of density functional theory (DFT) approximations for compressed water systems. The approximations studied are based on the widely used PBE and BLYP exchange-correlation functionals, and we characterize their errors before and after correction for 1- and 2-body errors, the corrections being performed using the methods of Gaussian approximation potentials. The errors of the uncorrected and corrected approximations are investigated for two related types of water system: first, the compressed liquid at temperature 420 K and density 1.245 g/cm 3 where the experimental pressure is 15 kilobars; second, thermal samples of compressed water clusters from the trimer to the 27-mer. For the liquid, we report four first-principles molecular dynamics simulations, two generated with the uncorrected PBE and BLYP approximations and a further two with their 1- and 2-body corrected counterparts. The errors of the simulations are characterized by comparing with experimental data for the pressure, with neutron-diffraction data for the three radial distribution functions, and with quantum Monte Carlo (QMC) benchmarks for the energies of sets of configurations of the liquid in periodic boundary conditions. The DFT errors of the configuration samples of compressed water clusters are computed using QMC benchmarks. We find that the 2-body and beyond-2-body errors in the liquid are closely related to similar errors exhibited by the clusters. For both the liquid and the clusters, beyond-2-body errors of DFT make a substantial contribution to the overall errors, so that correction for 1- and 2-body errors does not suffice to give a satisfactory description. For BLYP, a recent representation of 3-body energies due to Medders, Babin, and Paesani [J. Chem. Theory Comput. 9, 1103 (2013)] gives a reasonably good way of correcting for beyond-2-body errors, after which the remaining errors are typically 0.5 mE h ≃ 15 meV/monomer for the liquid and the

  3. A potential role of substrate as a base for deprotonation pathway in Rh-catalysed C-H amination of heteroArenes: DFT insights

    KAUST Repository

    Ajitha, Manjaly John

    2016-03-29

    The possibility of direct introduction of a new functionality through C–H bond activation is an attractive strategy in covalent synthesis. Here, we investigated the mechanism of Rh-catalysed C-H amination of the hetero-aryl substrate (2-phenylpyridine) using phenyl azide as nitrogen source by density functional theory (DFT). For the deprotocyclometallation and protodecyclometallation processes of the title reaction, we propose a stepwise base-assisted mechanism (pathway I) instead of previously reported concerted mechanism (pathway II). In the new mechanism proposed here, 2-phenylpyridine acts as a base in the initial deprotonation step (C-H bond cleavage) and transports the proton towards the final protonation step. In fact, the N-H bond of the strong conjugate acid (formed during initial C-H bond cleavage) considered in pathway I (via TS4) is more acidic than the C-H bond of the neutral substrate considered in pathway II (via TS5). The higher activation barrier of TS5 mainly originates from the ring strain of the four membered cyclic transition state. The vital role of base, as disclosed here, can potentially have broader mechanistic implications for the development of reaction conditions of transition metal catalysed reactions.

  4. Performance and stability of low-cost dye-sensitized solar cell based crude and pre-concentrated anthocyanins: Combined experimental and DFT/TDDFT study

    Science.gov (United States)

    Chaiamornnugool, Phrompak; Tontapha, Sarawut; Phatchana, Ratchanee; Ratchapolthavisin, Nattawat; Kanokmedhakul, Somdej; Sang-aroon, Wichien; Amornkitbamrung, Vittaya

    2017-01-01

    The low cost DSSCs utilized by crude and pre-concentrated anthocyanins extracted from six anthocyanin-rich samples including mangosteen pericarp, roselle, red cabbage, Thai berry, black rice and blue pea were fabricated. Their photo-to-current conversion efficiencies and stability were examined. Pre-concentrated extracts were obtained by solid phase extraction (SPE) using C18 cartridge. The results obviously showed that all pre-concentrated extracts performed on photovoltaic performances in DSSCs better than crude extracts except for mangosteen pericarp. The DSSC sensitized by pre-concentrated anthocyanin from roselle and red cabbage showed maximum current efficiency η = 0.71% while DSSC sensitized by crude anthocyanin from mangosteen pericarp reached maximum efficiency η = 0.97%. In addition, pre-concentrated extract based cells possess more stability than those of crude extract based cells. This indicates that pre-concentration of anthocyanin via SPE method is very effective for DSSCs based on good photovoltaic performance and stability. The DFT/TDDFT calculations of electronic and photoelectrochemical properties of the major anthocyanins found in the samples are employed to support the experimental results.

  5. Music Learning Based on Computer Software

    OpenAIRE

    Baihui Yan; Qiao Zhou

    2017-01-01

    In order to better develop and improve students’ music learning, the authors proposed the method of music learning based on computer software. It is still a new field to use computer music software to assist teaching. Hereby, we conducted an in-depth analysis on the computer-enabled music learning and the music learning status in secondary schools, obtaining the specific analytical data. Survey data shows that students have many cognitive problems in the current music classroom, and yet teach...

  6. An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV-Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure

    Science.gov (United States)

    Uludağ, Nesimi; Serdaroğlu, Goncagül

    2018-03-01

    This study examines the synthesis of azocino[4,3-b]indole structure, which constitutes the tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure of the strychnosalkaloid family. It has been synthesized by Fischer indolization of 2 and through the cylization of 4 by 2,3-dichlor-5-6-dicyanobenzoquinone (DDQ). 1H and 1C NMR chemical shifts have been predicted with GIAO approach and the calculated chemical shifts show very good agreement with observed shifts. FT-IR spectroscopy is important for the analysis of functional groups of synthesized compounds and we also supported FT-IR vibrational analysis with computational IR analysis. The vibrational spectral analysis was performed at B3LYP level of the theory in both the gas and the water phases and it was compared with the observed IR values for the important functional groups. The DFT calculations have been conducted to determine the most stable structure of the 1,2,3,4,5,6,7-Hexahydro-1,5-methanoazocino [4,3-b] indole (5). The Frontier Molecular Orbital Analysis, quantum chemical parameters, physicochemical properties have been predicted by using the same theory of level in both gas phase and the water phase, at 631 + g** and 6311++g** basis sets. TD- DFT calculations have been performed to predict the UV- Vis spectral analysis for this synthesized molecule. The Natural Bond Orbital (NBO) analysis have been performed at B3LYP level of theory to elucidate the intra-molecular interactions such as electron delocalization and conjugative interactions. NLO calculations were conducted to obtain the electric dipole moment and polarizability of the title compound.

  7. From the X-rays to a reliable “low cost” computational structure of caffeic acid: DFT, MP2, HF and integrated molecular dynamics-X-ray diffraction approach to condensed phases

    Science.gov (United States)

    Lombardo, Giuseppe M.; Portalone, Gustavo; Colapietro, Marcello; Rescifina, Antonio; Punzo, Francesco

    2011-05-01

    The ability of caffeic acid to act as antioxidant against hyperoxo-radicals as well as its recently found therapeutic properties in the treatment of hepatocarcinoma, still make this compound, more than 20 years later the refinement of its crystal structure, object of study. It belongs to the vast family of humic substances, which play a key role in the biodegradation processes and easily form complexes with ions widely diffused in the environment. This class of compounds is therefore interesting for potential environmental chemistry applications concerning the possible complexation of heavy metals. Our study focused on the characterization of caffeic acid as a starting necessary step, which will be followed in the future by the application of our findings on the study of the properties of caffeate anion interaction with heavy metal ions. To reach this goal, we applied a low cost approach - in terms of computational time and resources - aimed at the achievement of a high resolution, robust and trustable structure using the X-ray single crystal data, recollected with a higher resolution, as touchstone for a detailed check. A comparison between the calculations carried out with density functional theory (DFT), Hartree-Fock (HF) method and post SCF second order Møller-Plesset perturbation method (MP2), at the 6-31G ** level of the theory, molecular mechanics (MM) and molecular dynamics (MD) was performed. As a consequence we explained on one hand the possible reasons for the pitfalls of the DFT approach and on the other the benefits of using a good and robust force field developed for condensed phases, as AMBER, with MM and MD. The reliability of the latter, highlighted by the overall agreement extended up to the anisotropic displacement parameters calculated by means of MD and the ones gathered by X-ray measurements, makes it very promising for the above-mentioned goals.

  8. Game based learning for computer science education

    NARCIS (Netherlands)

    Schmitz, Birgit; Czauderna, André; Klemke, Roland; Specht, Marcus

    2011-01-01

    Schmitz, B., Czauderna, A., Klemke, R., & Specht, M. (2011). Game based learning for computer science education. In G. van der Veer, P. B. Sloep, & M. van Eekelen (Eds.), Computer Science Education Research Conference (CSERC '11) (pp. 81-86). Heerlen, The Netherlands: Open Universiteit.

  9. Computer-based feedback in formative assessment

    NARCIS (Netherlands)

    van der Kleij, Fabienne

    2013-01-01

    Formative assessment concerns any assessment that provides feedback that is intended to support learning and can be used by teachers and/or students. Computers could offer a solution to overcoming obstacles encountered in implementing formative assessment. For example, computer-based assessments

  10. MTA Computer Based Evaluation System.

    Science.gov (United States)

    Brenner, Lisa P.; And Others

    The MTA PLATO-based evaluation system, which has been implemented by a consortium of schools of medical technology, is designed to be general-purpose, modular, data-driven, and interactive, and to accommodate other national and local item banks. The system provides a comprehensive interactive item-banking system in conjunction with online student…

  11. Investigation on the electronic structures and photophysical properties of a series of cyclometalated iridium(III) complexes based on DFT/TDDFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Shang, Chunyu, E-mail: shang.chun.yu@163.com; Xu, Jie; Du, Yanqiu; Zhao, Jie

    2016-07-15

    The electronic structures and photophysical properties of a series of cyclometalated iridium (III) complexes Ir(C{sup ∧}N){sub 2}(H{sub 2}NNHCOO), including 1 [C{sup ∧}N=2-phenyl-pyridine], 2 [C{sup ∧}N=5-fluoro-2-phenylpyridine], 3 [C{sup ∧}N=2-phenyl-5-trifluoromethylpyridine], 4 [C{sup ∧}N=6-phenyl-[2, 3] bipyridinyl], 5 [C{sup ∧}N=7-phenyl-cyclopenta [4] dipyridine] and 6 [C{sup ∧}N=8-phenyl-[1, 9] phenanthroline], have been theoretically investigated based on density functional theory (DFT) and time-dependent DFT. The characteristics in phosphorescent performances have been outlined for each of the complexes in the applications in OLED. On the basis of the two simplifications presented in this paper and the available experimental data, the magnitudes of phosphorescent radiative rates for complexes 1–6 were approximately calculated to be: 5.56×10{sup 5} s{sup −1}, 2.68×10{sup 5} s{sup −1}, 1.17×10{sup 6} s{sup −1}, 9.78×10{sup 4} s{sup −1}, 5.30×10{sup 6} s{sup −1} and 6.71×10{sup 6} s{sup −1}, respectively. Meanwhile, the sequence of phosphorescent quantum efficiencies was obtained to be: Φ{sub PL}(4)<Φ{sub PL}(2)<Φ{sub PL}(1)<Φ{sub PL}(3)<Φ{sub PL}(5)<Φ{sub PL}(6), in which Φ{sub PL}(4) is by far the lowest, Φ{sub PL}(5) is much larger and Φ{sub PL}(6) is by far the largest. In contrast to complex 1, the emission wavelengths are slightly red-shifted for 2 and 3 and significantly red-shifted for 4 and 5, while the emission wavelength of 6 is slightly blue-shifted. In comparison, complexes 6 and 5 may be singled out to be the most efficient phosphorescence emitters for the applications in OLED.

  12. Computer-based multi-channel analyzer based on internet

    International Nuclear Information System (INIS)

    Zhou Xinzhi; Ning Jiaoxian

    2001-01-01

    Combined the technology of Internet with computer-based multi-channel analyzer, a new kind of computer-based multi-channel analyzer system which is based on browser is presented. Its framework and principle as well as its implementation are discussed

  13. Music Learning Based on Computer Software

    Directory of Open Access Journals (Sweden)

    Baihui Yan

    2017-12-01

    Full Text Available In order to better develop and improve students’ music learning, the authors proposed the method of music learning based on computer software. It is still a new field to use computer music software to assist teaching. Hereby, we conducted an in-depth analysis on the computer-enabled music learning and the music learning status in secondary schools, obtaining the specific analytical data. Survey data shows that students have many cognitive problems in the current music classroom, and yet teachers have not found a reasonable countermeasure to them. Against this background, the introduction of computer music software to music learning is a new trial that can not only cultivate the students’ initiatives of music learning, but also enhance their abilities to learn music. Therefore, it is concluded that the computer software based music learning is of great significance to improving the current music learning modes and means.

  14. Knowledge-based computer security advisor

    International Nuclear Information System (INIS)

    Hunteman, W.J.; Squire, M.B.

    1991-01-01

    The rapid expansion of computer security information and technology has included little support to help the security officer identify the safeguards needed to comply with a policy and to secure a computing system. This paper reports that Los Alamos is developing a knowledge-based computer security system to provide expert knowledge to the security officer. This system includes a model for expressing the complex requirements in computer security policy statements. The model is part of an expert system that allows a security officer to describe a computer system and then determine compliance with the policy. The model contains a generic representation that contains network relationships among the policy concepts to support inferencing based on information represented in the generic policy description

  15. CAMAC based computer--computer communications via microprocessor data links

    International Nuclear Information System (INIS)

    Potter, J.M.; Machen, D.R.; Naivar, F.J.; Elkins, E.P.; Simmonds, D.D.

    1976-01-01

    Communications between the central control computer and remote, satellite data acquisition/control stations at The Clinton P. Anderson Meson Physics Facility (LAMPF) is presently accomplished through the use of CAMAC based Data Link Modules. With the advent of the microprocessor, a new philosophy for digital data communications has evolved. Data Link modules containing microprocessor controllers provide link management and communication network protocol through algorithms executed in the Data Link microprocessor

  16. Synthesis, growth, physicochemical properties and DFT calculations of 2-naphthol substituted Mannich base 1-(morpholino(phenyl) methyl) naphthalen-2-ol: A non linear optical single crystal

    Science.gov (United States)

    Dennis Raj, A.; Jeeva, M.; Shankar, M.; Venkatesa Prabhu, G.; Vimalan, M.; Vetha Potheher, I.

    2017-11-01

    2-Naphthol substituted Mannich base 1-morpholino(phenyl)methyl)naphthalen-2-ol (MPMN), a potential NLO active organic single crystal was developed using acetonitrile as a solvent by slow evaporation method. The experimental and theoretical analysis made towards the exploitation in the field of electro-optic and NLO applications. The cubic structure with non-centrosymmetric space group Cc was confirmed and cell dimensions of the grown crystal were obtained from single crystal X-ray diffraction (XRD) study. The formation of the Csbnd Nsbnd C vibrational band at 1115 cm-1 in Fourier Transform Infra-Red (FTIR) analysis confirms the formation of MPMN compound. The placement of protons and carbons of MPMN were identified from Nuclear Magnetic Resonance Spectroscopy (NMR) analysis. The wide optical absorption window and the lower cutoff wavelength of MPMN show the suitability of the material for the various laser related applications. The presence of dislocations and growth pattern of crystal were analyzed using chemical etching technique. The Second Harmonic Generation (SHG) of MPMN was found to be 1.57 times greater than the standard KDP crystal. The laser damage threshold was measured by using Nd: YAG laser beam passed through the sample and it was found to be 1.006 GW/cm2. The electronic structure of the molecular system and the optical properties were also studied from quantum chemical calculations using Density Functional Theory (DFT) and reported for the first time.

  17. A DFT-Based Model on the Adsorption Behavior of H2O, H+, Cl−, and OH− on Clean and Cr-Doped Fe(110 Planes

    Directory of Open Access Journals (Sweden)

    Jun Hu

    2018-01-01

    Full Text Available The impact of four typical adsorbates, namely H2O, H+, Cl−, and OH−, on three different planes, namely, Fe(110, Cr(110 and Cr-doped Fe(110, was investigated by using a density functional theory (DFT-based model. It is verified by the adsorption mechanism of the abovementioned four adsorbates that the Cr-doped Fe(110 plane is the most stable facet out of the three. As confirmed by the adsorption energy and electronic structure, Cr doping will greatly enhance the electron donor ability of neighboring Fe atoms, which in turn prompts the adsorption of the positively charged H+. Meanwhile, the affinity of Cr to negatively charged adsorbates (e.g., Cl− and O of H2O, OH− is improved due to the weakening of its electron donor ability. On the other hand, the strong bond between surface atoms and the adsorbates can also weaken the bond between metal atoms, which results in a structure deformation and charge redistribution among the native crystal structure. In this way, the crystal becomes more vulnerable to corrosion.

  18. Generalized gravity from modified DFT

    International Nuclear Information System (INIS)

    Sakatani, Yuho; Uehara, Shozo; Yoshida, Kentaroh

    2017-01-01

    Recently, generalized equations of type IIB supergravity have been derived from the requirement of classical kappa-symmetry of type IIB superstring theory in the Green-Schwarz formulation. These equations are covariant under generalized T-duality transformations and hence one may expect a formulation similar to double field theory (DFT). In this paper, we consider a modification of the DFT equations of motion by relaxing a condition for the generalized covariant derivative with an extra generalized vector. In this modified double field theory (mDFT), we show that the flatness condition of the modified generalized Ricci tensor leads to the NS-NS part of the generalized equations of type IIB supergravity. In particular, the extra vector fields appearing in the generalized equations correspond to the extra generalized vector in mDFT. We also discuss duality symmetries and a modification of the string charge in mDFT.

  19. Generalized gravity from modified DFT

    Energy Technology Data Exchange (ETDEWEB)

    Sakatani, Yuho [Department of Physics, Kyoto Prefectural University of Medicine,Kyoto 606-0823 (Japan); Fields, Gravity and Strings, CTPU,Institute for Basic Sciences, Daejeon 34047 (Korea, Republic of); Uehara, Shozo [Department of Physics, Kyoto Prefectural University of Medicine,Kyoto 606-0823 (Japan); Yoshida, Kentaroh [Department of Physics, Kyoto University,Kitashirakawa Oiwake-cho, Kyoto 606-8502 (Japan)

    2017-04-20

    Recently, generalized equations of type IIB supergravity have been derived from the requirement of classical kappa-symmetry of type IIB superstring theory in the Green-Schwarz formulation. These equations are covariant under generalized T-duality transformations and hence one may expect a formulation similar to double field theory (DFT). In this paper, we consider a modification of the DFT equations of motion by relaxing a condition for the generalized covariant derivative with an extra generalized vector. In this modified double field theory (mDFT), we show that the flatness condition of the modified generalized Ricci tensor leads to the NS-NS part of the generalized equations of type IIB supergravity. In particular, the extra vector fields appearing in the generalized equations correspond to the extra generalized vector in mDFT. We also discuss duality symmetries and a modification of the string charge in mDFT.

  20. Benchmarking gate-based quantum computers

    Science.gov (United States)

    Michielsen, Kristel; Nocon, Madita; Willsch, Dennis; Jin, Fengping; Lippert, Thomas; De Raedt, Hans

    2017-11-01

    With the advent of public access to small gate-based quantum processors, it becomes necessary to develop a benchmarking methodology such that independent researchers can validate the operation of these processors. We explore the usefulness of a number of simple quantum circuits as benchmarks for gate-based quantum computing devices and show that circuits performing identity operations are very simple, scalable and sensitive to gate errors and are therefore very well suited for this task. We illustrate the procedure by presenting benchmark results for the IBM Quantum Experience, a cloud-based platform for gate-based quantum computing.

  1. Computer-based diagnostic decisionmaking.

    Science.gov (United States)

    Miller, R A

    1987-12-01

    The three decisionmaking aids described by the authors attack the generic problem of "see no evil, hear no evil, speak no evil"--improving the detection, diagnosis, and therapy of psychiatric disorders in the primary care setting. The three systems represent interventions at different steps in the process of providing appropriate care to psychiatric patients. The DSPW system of Robins and Marcus offers the potential of increasing the recognition of psychiatric disease in the physician's office. Politser's IDS program is representative of the sort of sophisticated microcomputer-based decisionmaking support tools that will become available to physicians in the not-too-distant future. Erdman's study of the impact of explanation capabilities on the acceptability of therapy recommending systems points out the need for careful scientific evaluations of features added to diagnostic and therapeutic systems.

  2. DFT study on the impact of the methylaluminoxane cocatalyst in ethylene oligomerization using a titanium-based catalyst

    KAUST Repository

    Pasha, Farhan Ahmad

    2015-01-26

    A computational study within the framework of density functional theory is presented on the oligomerization of ethylene to yield 1-hexene using [(η5-C5H4CMe2C6H5)]TiCl3/MAO] catalyst. This study explicitly takes into account a methylaluminoxane (MAO) cocatalyst model, where the MAO cluster has become an anionic species after having abstracted one chloride anion, yielding a cationic activated catalyst. Hence, the reaction profile was calculated using the zwitterionic system, and the potential energy surface has been compared to the cationic catalytic system. Modest differences were found between the two free energy profiles. However, we show for the first time that the use of a realistic zwitterionic model is required to obtain a Brønsted-Evans-Polanyi relationship between the energy barriers and reaction energies.

  3. DFT study on the impact of the methylaluminoxane cocatalyst in ethylene oligomerization using a titanium-based catalyst

    KAUST Repository

    Pasha, Farhan Ahmad; Basset, Jean-Marie; Toulhoat, Hervé ; De Bruin, Theodorus J M

    2015-01-01

    A computational study within the framework of density functional theory is presented on the oligomerization of ethylene to yield 1-hexene using [(η5-C5H4CMe2C6H5)]TiCl3/MAO] catalyst. This study explicitly takes into account a methylaluminoxane (MAO) cocatalyst model, where the MAO cluster has become an anionic species after having abstracted one chloride anion, yielding a cationic activated catalyst. Hence, the reaction profile was calculated using the zwitterionic system, and the potential energy surface has been compared to the cationic catalytic system. Modest differences were found between the two free energy profiles. However, we show for the first time that the use of a realistic zwitterionic model is required to obtain a Brønsted-Evans-Polanyi relationship between the energy barriers and reaction energies.

  4. Semantic computing and language knowledge bases

    Science.gov (United States)

    Wang, Lei; Wang, Houfeng; Yu, Shiwen

    2017-09-01

    As the proposition of the next-generation Web - semantic Web, semantic computing has been drawing more and more attention within the circle and the industries. A lot of research has been conducted on the theory and methodology of the subject, and potential applications have also been investigated and proposed in many fields. The progress of semantic computing made so far cannot be detached from its supporting pivot - language resources, for instance, language knowledge bases. This paper proposes three perspectives of semantic computing from a macro view and describes the current status of affairs about the construction of language knowledge bases and the related research and applications that have been carried out on the basis of these resources via a case study in the Institute of Computational Linguistics at Peking University.

  5. Computer vision based room interior design

    Science.gov (United States)

    Ahmad, Nasir; Hussain, Saddam; Ahmad, Kashif; Conci, Nicola

    2015-12-01

    This paper introduces a new application of computer vision. To the best of the author's knowledge, it is the first attempt to incorporate computer vision techniques into room interior designing. The computer vision based interior designing is achieved in two steps: object identification and color assignment. The image segmentation approach is used for the identification of the objects in the room and different color schemes are used for color assignment to these objects. The proposed approach is applied to simple as well as complex images from online sources. The proposed approach not only accelerated the process of interior designing but also made it very efficient by giving multiple alternatives.

  6. Agent-Based Computing: Promise and Perils

    OpenAIRE

    Jennings, N. R.

    1999-01-01

    Agent-based computing represents an exciting new synthesis both for Artificial Intelligence (AI) and, more genrally, Computer Science. It has the potential to significantly improve the theory and practice of modelling, designing and implementing complex systems. Yet, to date, there has been little systematic analysis of what makes an agent such an appealing and powerful conceptual model. Moreover, even less effort has been devoted to exploring the inherent disadvantages that stem from adoptin...

  7. Vibrational dynamics (IR, Raman, NRVS) and DFT study of new antitumor tetranuclearstannoxanecluster, Sn(IV)$-$oxo$-${di$-$o$-$vanillin} dimethyl dichloride

    Energy Technology Data Exchange (ETDEWEB)

    Arjmand, F. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Sharma, S. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Usman, M. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Leu, B. M. [Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Hu, M. Y. [Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Toupet, L. [Univ. de Rennes, Rennes (France). Inst. de Physique de Rennes; Gosztola, David J. [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Tabassum, S. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry

    2016-06-21

    The vibrational dynamics of a newly synthesized tetrastannoxane was characterized with a combination of experimental (Raman, IR and tin-based nuclear resonance vibrational spectroscopy) and computational (DFT/B3LYP) methods, with an emphasis on the vibrations of the tin sites. The cytotoxic activity revealed a significant regression selectively against the human pancreatic cell lines.

  8. A DFT based equilibrium study of a chemical mixture Tachyhydrite and their lower hydrates for long term heat storage

    NARCIS (Netherlands)

    Pathak, A.D.; Gaastra - Nedea, S.V.; Zondag, H.A.; Rindt, C.C.M.; Smeulders, D.M.J.

    2016-01-01

    Chloride based salt hydrates are promising materials for seasonal heat storage. However, hydrolysis, a side reaction, deteriorates, their cycle stability. To improve the kinetics and durability, we have investigated the optimum operating conditions of a chemical mixture of CaCl2 and MgCl2 hydrates.

  9. Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells.

    Science.gov (United States)

    Tortorella, Sara; Talamo, Maurizio Mastropasqua; Cardone, Antonio; Pastore, Mariachiara; De Angelis, Filippo

    2016-02-24

    A systematic computational investigation on the optical properties of a group of novel benzofulvene derivatives (Martinelli 2014 Org. Lett. 16 3424-7), proposed as possible donor materials in small molecule organic photovoltaic (smOPV) devices, is presented. A benchmark evaluation against experimental results on the accuracy of different exchange and correlation functionals and semi-empirical methods in predicting both reliable ground state equilibrium geometries and electronic absorption spectra is carried out. The benchmark of the geometry optimization level indicated that the best agreement with x-ray data is achieved by using the B3LYP functional. Concerning the optical gap prediction, we found that, among the employed functionals, MPW1K provides the most accurate excitation energies over the entire set of benzofulvenes. Similarly reliable results were also obtained for range-separated hybrid functionals (CAM-B3LYP and wB97XD) and for global hybrid methods incorporating a large amount of non-local exchange (M06-2X and M06-HF). Density functional theory (DFT) hybrids with a moderate (about 20-30%) extent of Hartree-Fock exchange (HFexc) (PBE0, B3LYP and M06) were also found to deliver HOMO-LUMO energy gaps which compare well with the experimental absorption maxima, thus representing a valuable alternative for a prompt and predictive estimation of the optical gap. The possibility of using completely semi-empirical approaches (AM1/ZINDO) is also discussed.

  10. Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells

    International Nuclear Information System (INIS)

    Tortorella, Sara; Talamo, Maurizio Mastropasqua; Cardone, Antonio; Pastore, Mariachiara; De Angelis, Filippo

    2016-01-01

    A systematic computational investigation on the optical properties of a group of novel benzofulvene derivatives (Martinelli 2014 Org. Lett. 16 3424–7), proposed as possible donor materials in small molecule organic photovoltaic (smOPV) devices, is presented. A benchmark evaluation against experimental results on the accuracy of different exchange and correlation functionals and semi-empirical methods in predicting both reliable ground state equilibrium geometries and electronic absorption spectra is carried out. The benchmark of the geometry optimization level indicated that the best agreement with x-ray data is achieved by using the B3LYP functional. Concerning the optical gap prediction, we found that, among the employed functionals, MPW1K provides the most accurate excitation energies over the entire set of benzofulvenes. Similarly reliable results were also obtained for range-separated hybrid functionals (CAM-B3LYP and wB97XD) and for global hybrid methods incorporating a large amount of non-local exchange (M06-2X and M06-HF). Density functional theory (DFT) hybrids with a moderate (about 20–30%) extent of Hartree–Fock exchange (HFexc) (PBE0, B3LYP and M06) were also found to deliver HOMO–LUMO energy gaps which compare well with the experimental absorption maxima, thus representing a valuable alternative for a prompt and predictive estimation of the optical gap. The possibility of using completely semi-empirical approaches (AM1/ZINDO) is also discussed. (paper)

  11. Computer Based Road Accident Reconstruction Experiences

    Directory of Open Access Journals (Sweden)

    Milan Batista

    2005-03-01

    Full Text Available Since road accident analyses and reconstructions are increasinglybased on specific computer software for simulationof vehicle d1iving dynamics and collision dynamics, and forsimulation of a set of trial runs from which the model that bestdescribes a real event can be selected, the paper presents anoverview of some computer software and methods available toaccident reconstruction experts. Besides being time-saving,when properly used such computer software can provide moreauthentic and more trustworthy accident reconstruction, thereforepractical experiences while using computer software toolsfor road accident reconstruction obtained in the TransportSafety Laboratory at the Faculty for Maritime Studies andTransport of the University of Ljubljana are presented and discussed.This paper addresses also software technology for extractingmaximum information from the accident photo-documentationto support accident reconstruction based on the simulationsoftware, as well as the field work of reconstruction expertsor police on the road accident scene defined by this technology.

  12. A highly sensitive chemical gas detecting device based on N-doped ZnO as a modified nanostructure media: A DFT+NBO analysis

    Science.gov (United States)

    Abbasi, Amirali; Sardroodi, Jaber Jahanbin

    2018-02-01

    We presented a density functional theory study of the adsorption of O3 and NO2 molecules on ZnO nanoparticles. Various adsorption geometries of O3 and NO2 over the nanoparticles were considered. For both O3 and NO2 adsorption systems, it was found that the adsorption on the N-doped nanoparticle is more favorable in energy than that on the pristine one. Therefore, the N-doped ZnO has a better efficiency to be utilized as O3 and NO2 detection device. For all cases, the binding sites were located on the zinc atoms of the nanoparticle. The charge analysis based on natural bond orbital (NBO) analysis indicates that charge was transferred from the surface to the adsorbed molecule. The projected density of states of the interacting atoms represent the formation of chemical bonds at the interface region. Molecular orbitals of the adsorption systems indicate that the HOMOs were mainly localized on the adsorbed O3 and NO2 molecules, whereas the electronic densities in the LUMOs were dominant at the ZnO nanocrystal surface. By examining the distribution of spin densities, we found that the magnetization was mainly located over the adsorbed molecules. For NO2 adsorbate, we found that the symmetric and asymmetric stretches were shifted to a lower frequency. The bending stretch mode was shifted to the higher frequency. Our DFT results thus provide a theoretical basis for why the adsorption of O3 and NO2 molecules on the N-doped ZnO nanoparticles may increase, giving rise to design and development of innovative and highly efficient sensor devices for O3 and NO2 recognition.

  13. Antioxidant activity of selenenamide-based mimic as a function of the aromatic thiols nucleophilicity, a DFT-SAPE model.

    Science.gov (United States)

    Kheirabadi, Ramesh; Izadyar, Mohammad

    2018-05-18

    The mechanism of action of the selenenamide 1 as a mimic of the glutathione peroxidase (GPx) was investigated by the density functional theory. The solvent-assisted proton exchange procedure was applied to model the catalytic behavior and antioxidant activity of this mimic. To have an insight into the charge transfer effect, different aromatic thiols, including electron donating substituents on the phenyl ring were considered. The catalytic behavior of the selenenamide was modeled in a four-step mechanism, described by the oxidation of the mimic, the reduction of the obtained product, selenoxide, the reduction of the selenenylsulfide and dehydration of selenenic acid. On the basis of the activation parameters, the final step of the proposed mechanism is the rate determining states of the catalytic cycle. Turnover frequency (TOF) analysis showed that the electron donating groups at the para-position of the phenyl ring of the PhSH do not affect the catalytic activity of the selenenamide in contrast to p-methyl thiophenol which indicates the highest nucleophilicity. The evaluation of the electronic contribution of the various donating groups on the phenyl ring of the aromatic thiols shows that the antioxidant activity of the selenenamide sufficiently increases in the presence of the electron-donating substitutions. Finally, the charge transfer process at the rate-determining state was investigated based on the natural bond orbital analysis. Copyright © 2018 Elsevier Ltd. All rights reserved.

  14. Computer-Game-Based Tutoring of Mathematics

    Science.gov (United States)

    Ke, Fengfeng

    2013-01-01

    This in-situ, descriptive case study examined the potential of implementing computer mathematics games as an anchor for tutoring of mathematics. Data were collected from middle school students at a rural pueblo school and an urban Hispanic-serving school, through in-field observation, content analysis of game-based tutoring-learning interactions,…

  15. A CAMAC-based laboratory computer system

    International Nuclear Information System (INIS)

    Westphal, G.P.

    1975-01-01

    A CAMAC-based laboratory computer network is described by sharing a common mass memory this offers distinct advantages over slow and core-consuming single-processor installations. A fast compiler-BASIC, with extensions for CAMAC and real-time, provides a convenient means for interactive experiment control

  16. Computer-Based Testing: Test Site Security.

    Science.gov (United States)

    Rosen, Gerald A.

    Computer-based testing places great burdens on all involved parties to ensure test security. A task analysis of test site security might identify the areas of protecting the test, protecting the data, and protecting the environment as essential issues in test security. Protecting the test involves transmission of the examinations, identifying the…

  17. Electromechanical and Chemical Sensing at the Nanoscale: DFT and Transport Modeling

    Science.gov (United States)

    Maiti, Amitesh

    Of the many nanoelectronic applications proposed for near to medium-term commercial deployment, sensors based on carbon nanotubes (CNT) and metal-oxide nanowires are receiving significant attention from researchers. Such devices typically operate on the basis of the changes of electrical response characteristics of the active component (CNT or nanowire) when subjected to an externally applied mechanical stress or the adsorption of a chemical or bio-molecule. Practical development of such technologies can greatly benefit from quantum chemical modeling based on density functional theory (DFT), and from electronic transport modeling based on non-equilibrium Green's function (NEGF). DFT can compute useful quantities like possible bond-rearrangements, binding energy, charge transfer, and changes to the electronic structure, while NEGF can predict changes in electronic transport behavior and contact resistance. Effects of surrounding medium and intrinsic structural defects can also be taken into account. In this work we review some recent DFT and transport investigations on (1) CNT-based nano-electromechanical sensors (NEMS) and (2) gas-sensing properties of CNTs and metal-oxide nanowires. We also briefly discuss our current understanding of CNT-metal contacts which, depending upon the metal, the deposition technique, and the masking method can have a significant effect on device performance.

  18. Computational modeling of biodegradable starch based polymer composites

    Science.gov (United States)

    Joshi, Sachin Sudhakar

    2007-12-01

    Purpose. The goal of this study is to improve the favorable molecular interactions between starch and PPC by addition of grafting monomers MA and ROM as compatibilizers, which would advance the mechanical properties of starch/PPC composites. Methodology. DFT and semi-empirical methods based calculations were performed on three systems: (a) starch/PPC, (b) starch/PPC-MA, and (c) starch-ROM/PPC. Theoretical computations involved the determination of optimal geometries, binding-energies and vibrational frequencies of the blended polymers. Findings. Calculations performed on five starch/PPC composites revealed hydrogen bond formation as the driving force behind stable composite formation, also confirmed by the negative relative energies of the composites indicating the existence of binding forces between the constituent co-polymers. The interaction between starch and PPC is also confirmed by the computed decrease in stretching CO and OH group frequencies participating in hydrogen bond formation, which agree qualitatively with the experimental values. A three-step mechanism of grafting MA on PPC was proposed to improve the compatibility of PPC with starch. Nine types of 'blends' produced by covalent bond formation between starch and MA-grafted PPC were found to be energetically stable, with blends involving MA grafted at the 'B' and 'C' positions of PPC indicating a binding-energy increase of 6.8 and 6.2 kcal/mol, respectively, as compared to the non-grafted starch/PPC composites. A similar increase in binding-energies was also observed for three types of 'composites' formed by hydrogen bond formation between starch and MA-grafted PPC. Next, grafting of ROM on starch and subsequent blend formation with PPC was studied. All four types of blends formed by the reaction of ROM-grafted starch with PPC were found to be more energetically stable as compared to the starch/PPC composite and starch/PPC-MA composites and blends. A blend of PPC and ROM grafted at the '

  19. Computer based training: Technology and trends

    International Nuclear Information System (INIS)

    O'Neal, A.F.

    1986-01-01

    Computer Based Training (CBT) offers great potential for revolutionizing the training environment. Tremendous advances in computer cost performance, instructional design science, and authoring systems have combined to put CBT within the reach of all. The ability of today's CBT systems to implement powerful training strategies, simulate complex processes and systems, and individualize and control the training process make it certain that CBT will now, at long last, live up to its potential. This paper reviews the major technologies and trends involved and offers some suggestions for getting started in CBT

  20. DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells

    Science.gov (United States)

    Rezvani, M.; Darvish Ganji, M.; Jameh-Bozorghi, S.; Niazi, A.

    2018-04-01

    In the present work density functional theory (DFT) and time-dependent semiempirical ZNIDO/S (TD-ZNIDO/S) methods have been used to investigate the ground state geometries, electronic structures and excited state properties of triad systems. The influences of the type of metal in the porphyrin ring, change in bridge position and porphyrine-ZnP duplicate on the energies of frontier molecular orbital and UV-Vis spectra has been studied. Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO), chemical hardness (η), electrophilicity index (ω), electron accepting power (ω+) were calculated using ZINDO/S method to predict which molecule is the most efficient with a great capability to be used as a triad molecule in solar industry. Moreover the light harvesting efficiency (LHE) was calculated by means of the oscillator strengths which are obtained by TD-ZINDO/S calculation. Theoretical studies of the electronic spectra by ZINDO/S method were helpful in interpreting the observed electronic transitions. This aspect was systematically explored in a series of C60-Porphyrine-Metalloporphyrine (C60-P-Mp) triad system with M being Fe, Co, Ni, Ti, and Zn. Generally, transition metal coordination compounds are used as effective sensitizers, due to their intense charge-transfer absorption over the whole visible range and highly efficient metal-to-ligand charge transfer. We aim to optimize the performance of the title solar cells by altering the frontier orbital energy gaps. The results reveal that cell efficiency can be enhanced by metal functionalization of the free base porphyrin. Ti-porphyrin was found to be the most efficient dye sensitizer for dye sensitized solar cells (DSSCs) based on C60-P-Mptriad system due to C60-Por-TiP complex has lower chemical hardness, gap energy and chemical potential as well as higher electron accepting power among other complexes. In

  1. Computer-based and web-based radiation safety training

    Energy Technology Data Exchange (ETDEWEB)

    Owen, C., LLNL

    1998-03-01

    The traditional approach to delivering radiation safety training has been to provide a stand-up lecture of the topic, with the possible aid of video, and to repeat the same material periodically. New approaches to meeting training requirements are needed to address the advent of flexible work hours and telecommuting, and to better accommodate individuals learning at their own pace. Computer- based and web-based radiation safety training can provide this alternative. Computer-based and web- based training is an interactive form of learning that the student controls, resulting in enhanced and focused learning at a time most often chosen by the student.

  2. 1-(2-Chlorobenzyloxy-3-[1,2,3]triazol-1-yl-propan-2-ol Derivatives: Synthesis, Characterization, and DFT-Based Descriptors Analysis

    Directory of Open Access Journals (Sweden)

    Eloisa Román-Maldonado

    2017-01-01

    Full Text Available A novel series of 1-(2-chlorobenzyloxy-3-[1,2,3]triazol-1-yl-propan-2-ol derivatives was designed and synthesized using copper catalyzed alkyne-azide cycloaddition in the key step. Theoretical investigation of molecular and electronic properties by means of global and local reactivity indexes of the synthetized compounds was carried out, using DFT (Density Functional Theory at PBEPBE/6-31++G⁎⁎ level.

  3. Computer-Based Wireless Advertising Communication System

    Directory of Open Access Journals (Sweden)

    Anwar Al-Mofleh

    2009-10-01

    Full Text Available In this paper we developed a computer based wireless advertising communication system (CBWACS that enables the user to advertise whatever he wants from his own office to the screen in front of the customer via wireless communication system. This system consists of two PIC microcontrollers, transmitter, receiver, LCD, serial cable and antenna. The main advantages of the system are: the wireless structure and the system is less susceptible to noise and other interferences because it uses digital communication techniques.

  4. Computer-based theory of strategies

    Energy Technology Data Exchange (ETDEWEB)

    Findler, N V

    1983-01-01

    Some of the objectives and working tools of a new area of study, tentatively called theory of strategies, are described. It is based on the methodology of artificial intelligence, decision theory, operations research and digital gaming. The latter refers to computing activity that incorporates model building, simulation and learning programs in conflict situations. Three long-term projects which aim at automatically analyzing and synthesizing strategies are discussed. 27 references.

  5. Confidential benchmarking based on multiparty computation

    DEFF Research Database (Denmark)

    Damgård, Ivan Bjerre; Damgård, Kasper Lyneborg; Nielsen, Kurt

    We report on the design and implementation of a system that uses multiparty computation to enable banks to benchmark their customers' confidential performance data against a large representative set of confidential performance data from a consultancy house. The system ensures that both the banks......' and the consultancy house's data stays confidential, the banks as clients learn nothing but the computed benchmarking score. In the concrete business application, the developed prototype help Danish banks to find the most efficient customers among a large and challenging group of agricultural customers with too much...... debt. We propose a model based on linear programming for doing the benchmarking and implement it using the SPDZ protocol by Damgård et al., which we modify using a new idea that allows clients to supply data and get output without having to participate in the preprocessing phase and without keeping...

  6. "Transit data"-based MST computation

    Directory of Open Access Journals (Sweden)

    Thodoris Karatasos

    2017-10-01

    Full Text Available In this work, we present an innovative image recognition technique which is based on the exploitation of transit-data in images or simple photographs of sites of interest. Our objective is to automatically transform real-world images to graphs and, then, compute Minimum Spanning Trees (MST in them.We apply this framework and present an application which automatically computes efficient construction plans (for escalator or low-emission hot spots for connecting all points of interest in cultural sites, i.e., archaeological sites, museums, galleries, etc, aiming to to facilitate global physical access to cultural heritage and artistic work and make it accessible to all groups of population.

  7. Evolutionary Based Solutions for Green Computing

    CERN Document Server

    Kołodziej, Joanna; Li, Juan; Zomaya, Albert

    2013-01-01

    Today’s highly parameterized large-scale distributed computing systems may be composed  of a large number of various components (computers, databases, etc) and must provide a wide range of services. The users of such systems, located at different (geographical or managerial) network cluster may have a limited access to the system’s services and resources, and different, often conflicting, expectations and requirements. Moreover, the information and data processed in such dynamic environments may be incomplete, imprecise, fragmentary, and overloading. All of the above mentioned issues require some intelligent scalable methodologies for the management of the whole complex structure, which unfortunately may increase the energy consumption of such systems.   This book in its eight chapters, addresses the fundamental issues related to the energy usage and the optimal low-cost system design in high performance ``green computing’’ systems. The recent evolutionary and general metaheuristic-based solutions ...

  8. Detecting Soft Errors in Stencil based Computations

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, V. [Univ. of Utah, Salt Lake City, UT (United States); Gopalkrishnan, G. [Univ. of Utah, Salt Lake City, UT (United States); Bronevetsky, G. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-05-06

    Given the growing emphasis on system resilience, it is important to develop software-level error detectors that help trap hardware-level faults with reasonable accuracy while minimizing false alarms as well as the performance overhead introduced. We present a technique that approaches this idea by taking stencil computations as our target, and synthesizing detectors based on machine learning. In particular, we employ linear regression to generate computationally inexpensive models which form the basis for error detection. Our technique has been incorporated into a new open-source library called SORREL. In addition to reporting encouraging experimental results, we demonstrate techniques that help reduce the size of training data. We also discuss the efficacy of various detectors synthesized, as well as our future plans.

  9. Computational chemistry and metal-based radiopharmaceuticals

    International Nuclear Information System (INIS)

    Neves, M.; Fausto, R.

    1998-01-01

    Computer-assisted techniques have found extensive use in the design of organic pharmaceuticals but have not been widely applied on metal complexes, particularly on radiopharmaceuticals. Some examples of computer generated structures of complexes of In, Ga and Tc with N, S, O and P donor ligands are referred. Besides parameters directly related with molecular geometries, molecular properties of the predicted structures, as ionic charges or dipole moments, are considered to be related with biodistribution studies. The structure of a series of oxo neutral Tc-biguanide complexes are predicted by molecular mechanics calculations, and their interactions with water molecules or peptide chains correlated with experimental data of partition coefficients and percentage of human protein binding. The results stress the interest of using molecular modelling to predict molecular properties of metal-based radiopharmaceuticals, which can be successfully correlated with results of in vitro studies. (author)

  10. Conformational, vibrational, NMR and DFT studies of N-methylacetanilide.

    Science.gov (United States)

    Arjunan, V; Santhanam, R; Rani, T; Rosi, H; Mohan, S

    2013-03-01

    A detailed conformational, vibrational, NMR and DFT studies of N-methylacetanilide have been carried out. In DFT, B3LYP method have been used with 6-31G(**), 6-311++G(**) and cc-pVTZ basis sets. The vibrational frequencies were calculated resulting in IR and Raman frequencies together with intensities and Raman depolarisation ratios. The dipole moment derivatives were computed analytically. Owing to the complexity of the molecule, the potential energy distributions of the vibrational modes of the compound are also calculated. Isoelectronic molecular electrostatic potential surface (MEP) and electron density surface were examined. (1)H and (13)C NMR isotropic chemical shifts were calculated and the assignments made are compared with the experimental values. The energies of important MO's of the compound were also determined from TD-DFT method. Copyright © 2012 Elsevier B.V. All rights reserved.

  11. Methyl Iodide Oxidative Addition to Rhodium(I) Complexes: a DFT ...

    African Journals Online (AJOL)

    NJD

    to the understanding of the role of the steric and electronic prop- erties of the different .... The pure Density Functional Theory (DFT) calculations were carried out using .... Since quantum computational methods are applied for the first time to ...

  12. The HEP Software and Computing Knowledge Base

    Science.gov (United States)

    Wenaus, T.

    2017-10-01

    HEP software today is a rich and diverse domain in itself and exists within the mushrooming world of open source software. As HEP software developers and users we can be more productive and effective if our work and our choices are informed by a good knowledge of what others in our community have created or found useful. The HEP Software and Computing Knowledge Base, hepsoftware.org, was created to facilitate this by serving as a collection point and information exchange on software projects and products, services, training, computing facilities, and relating them to the projects, experiments, organizations and science domains that offer them or use them. It was created as a contribution to the HEP Software Foundation, for which a HEP S&C knowledge base was a much requested early deliverable. This contribution will motivate and describe the system, what it offers, its content and contributions both existing and needed, and its implementation (node.js based web service and javascript client app) which has emphasized ease of use for both users and contributors.

  13. Computational steering of GEM based detector simulations

    Science.gov (United States)

    Sheharyar, Ali; Bouhali, Othmane

    2017-10-01

    Gas based detector R&D relies heavily on full simulation of detectors and their optimization before final prototypes can be built and tested. These simulations in particular those with complex scenarios such as those involving high detector voltages or gas with larger gains are computationally intensive may take several days or weeks to complete. These long-running simulations usually run on the high-performance computers in batch mode. If the results lead to unexpected behavior, then the simulation might be rerun with different parameters. However, the simulations (or jobs) may have to wait in a queue until they get a chance to run again because the supercomputer is a shared resource that maintains a queue of other user programs as well and executes them as time and priorities permit. It may result in inefficient resource utilization and increase in the turnaround time for the scientific experiment. To overcome this issue, the monitoring of the behavior of a simulation, while it is running (or live), is essential. In this work, we employ the computational steering technique by coupling the detector simulations with a visualization package named VisIt to enable the exploration of the live data as it is produced by the simulation.

  14. A computer-based purchase management system

    International Nuclear Information System (INIS)

    Kuriakose, K.K.; Subramani, M.G.

    1989-01-01

    The details of a computer-based purchase management system developed to meet the specific requirements of Madras Regional Purchase Unit (MRPU) is given. Howe ver it can be easily modified to meet the requirements of any other purchase department. It covers various operations of MRPU starting from indent processing to preparation of purchase orders and reminders. In order to enable timely management action and control facilities are provided to generate the necessary management information reports. The scope for further work is also discussed. The system is completely menu driven and user friendly. Appendix A and B contains the menu implemented and the sample outputs respectively. (author)

  15. Secure information transfer based on computing reservoir

    Energy Technology Data Exchange (ETDEWEB)

    Szmoski, R.M.; Ferrari, F.A.S. [Department of Physics, Universidade Estadual de Ponta Grossa, 84030-900, Ponta Grossa (Brazil); Pinto, S.E. de S, E-mail: desouzapinto@pq.cnpq.br [Department of Physics, Universidade Estadual de Ponta Grossa, 84030-900, Ponta Grossa (Brazil); Baptista, M.S. [Institute for Complex Systems and Mathematical Biology, SUPA, University of Aberdeen, Aberdeen (United Kingdom); Viana, R.L. [Department of Physics, Universidade Federal do Parana, 81531-990, Curitiba, Parana (Brazil)

    2013-04-01

    There is a broad area of research to ensure that information is transmitted securely. Within this scope, chaos-based cryptography takes a prominent role due to its nonlinear properties. Using these properties, we propose a secure mechanism for transmitting data that relies on chaotic networks. We use a nonlinear on–off device to cipher the message, and the transfer entropy to retrieve it. We analyze the system capability for sending messages, and we obtain expressions for the operating time. We demonstrate the system efficiency for a wide range of parameters. We find similarities between our method and the reservoir computing.

  16. Fabrication of an electrochemical sensor based on computationally designed molecularly imprinted polymer for the determination of mesalamine in real samples

    Energy Technology Data Exchange (ETDEWEB)

    Torkashvand, M. [Department of Analytical Chemistry, Razi University, Kermanshah (Iran, Islamic Republic of); Gholivand, M.B., E-mail: mbgholivand@yahoo.com [Department of Analytical Chemistry, Razi University, Kermanshah (Iran, Islamic Republic of); Taherkhani, F. [Department of Physical Chemistry, Razi University, Kermanshah (Iran, Islamic Republic of)

    2015-10-01

    A novel electrochemical sensor based on mesalamine molecularly imprinted polymer (MIP) film on a glassy carbon electrode was fabricated. Density functional theory (DFT) in gas and solution phases was developed to study the intermolecular interactions in the pre-polymerization mixture and to find the suitable functional monomers in MIP preparation. On the basis of computational results, o-phenylenediamine (OP), gallic acid (GA) and p-aminobenzoic acid (ABA) were selected as functional monomers. The MIP film was cast on glassy carbon electrode by electropolymerization of solution containing ternary monomers and then followed by Ag dendrites (AgDs) with nanobranch deposition. The surface feature of the modified electrode (AgDs/MIP/GCE) was characterized by scanning electron microscopy (SEM) and electrochemical impedance spectroscopy (EIS). Under the optimal experimental conditions, the peak current was proportional to the concentration of mesalamine ranging from 0.05 to 100 μM, with the detection limit of 0.015 μM. The proposed sensor was applied successfully for mesalamine determination in real samples. - Highlights: • The determination of MES using AgDs/MIP/GCE is reported for the first time. • The computer assisted design of terpolymer MIPs was used to screen monomers. • Theoretical results of DFT approach were in agreement with experimental results. • The sensor displayed a high selectivity for template in the presence of interferes. • The developed sensor has been applied to determine mesalamine in real samples.

  17. Fabrication of an electrochemical sensor based on computationally designed molecularly imprinted polymer for the determination of mesalamine in real samples

    International Nuclear Information System (INIS)

    Torkashvand, M.; Gholivand, M.B.; Taherkhani, F.

    2015-01-01

    A novel electrochemical sensor based on mesalamine molecularly imprinted polymer (MIP) film on a glassy carbon electrode was fabricated. Density functional theory (DFT) in gas and solution phases was developed to study the intermolecular interactions in the pre-polymerization mixture and to find the suitable functional monomers in MIP preparation. On the basis of computational results, o-phenylenediamine (OP), gallic acid (GA) and p-aminobenzoic acid (ABA) were selected as functional monomers. The MIP film was cast on glassy carbon electrode by electropolymerization of solution containing ternary monomers and then followed by Ag dendrites (AgDs) with nanobranch deposition. The surface feature of the modified electrode (AgDs/MIP/GCE) was characterized by scanning electron microscopy (SEM) and electrochemical impedance spectroscopy (EIS). Under the optimal experimental conditions, the peak current was proportional to the concentration of mesalamine ranging from 0.05 to 100 μM, with the detection limit of 0.015 μM. The proposed sensor was applied successfully for mesalamine determination in real samples. - Highlights: • The determination of MES using AgDs/MIP/GCE is reported for the first time. • The computer assisted design of terpolymer MIPs was used to screen monomers. • Theoretical results of DFT approach were in agreement with experimental results. • The sensor displayed a high selectivity for template in the presence of interferes. • The developed sensor has been applied to determine mesalamine in real samples

  18. Computer Profiling Based Model for Investigation

    OpenAIRE

    Neeraj Choudhary; Nikhil Kumar Singh; Parmalik Singh

    2011-01-01

    Computer profiling is used for computer forensic analysis, and proposes and elaborates on a novel model for use in computer profiling, the computer profiling object model. The computer profiling object model is an information model which models a computer as objects with various attributes and inter-relationships. These together provide the information necessary for a human investigator or an automated reasoning engine to make judgments as to the probable usage and evidentiary value of a comp...

  19. GPU-based cone beam computed tomography.

    Science.gov (United States)

    Noël, Peter B; Walczak, Alan M; Xu, Jinhui; Corso, Jason J; Hoffmann, Kenneth R; Schafer, Sebastian

    2010-06-01

    The use of cone beam computed tomography (CBCT) is growing in the clinical arena due to its ability to provide 3D information during interventions, its high diagnostic quality (sub-millimeter resolution), and its short scanning times (60 s). In many situations, the short scanning time of CBCT is followed by a time-consuming 3D reconstruction. The standard reconstruction algorithm for CBCT data is the filtered backprojection, which for a volume of size 256(3) takes up to 25 min on a standard system. Recent developments in the area of Graphic Processing Units (GPUs) make it possible to have access to high-performance computing solutions at a low cost, allowing their use in many scientific problems. We have implemented an algorithm for 3D reconstruction of CBCT data using the Compute Unified Device Architecture (CUDA) provided by NVIDIA (NVIDIA Corporation, Santa Clara, California), which was executed on a NVIDIA GeForce GTX 280. Our implementation results in improved reconstruction times from minutes, and perhaps hours, to a matter of seconds, while also giving the clinician the ability to view 3D volumetric data at higher resolutions. We evaluated our implementation on ten clinical data sets and one phantom data set to observe if differences occur between CPU and GPU-based reconstructions. By using our approach, the computation time for 256(3) is reduced from 25 min on the CPU to 3.2 s on the GPU. The GPU reconstruction time for 512(3) volumes is 8.5 s. Copyright 2009 Elsevier Ireland Ltd. All rights reserved.

  20. STUDI KOMPUTASI BERBASIS DFT TERHADAP FENOMENA QUANTUM TUNNELING DALAM ISOMERISASI METILHIDROKSIKARBENA

    Directory of Open Access Journals (Sweden)

    Jumaidil Awal

    2016-01-01

    Full Text Available Density functional theory-based methods have been applied to predict the most possible one among the isomerizations of methylhydroxycarbene considering the probability of hydrogen tunneling occurrence. B3LYP/6-31+G(d,p and M08-SO/6-31+G(d,p methods were applied in all computations using GAMESS-US software. There were three steps of computation in this research. First, electronic structure computations of both equilibrium and transition compounds involved in all isomerization alternatives in order to obtain the optimum structures of the compounds. Second, vibrational computations of optimum transition structures to ensure that each of the respective structures is well on its potential energy surface. Third, tunneling analysis accomplished by intrinsic reaction coordinate (IRC computatuins for all isomerization alternatives followed by tunneling probabilitycalculation using the Wentzel-Kramers-Brillouin (WKB formula for methylhydroxycarbene isomerizations. The result of this research showed that the DFT methods successfully produced the optimum structure of each compound. Both DFT methods also successfully mapped all the intrinsic reaction coordinates. B3LYP/6-31+G(d,p method gave tunneling probabilities of 3.55 x 10-19 for the isomerization into acetaldehyde and 3.30 x 10-20 for that into vinyl alcohol. While M08-SO/6-31+G(d,p method gave tunneling probabilities of 2.38 x 10-23 for the isomerization into acetaldehyde and 4.79 x 10-23 for that into vinyl alcohol. Keywords: DFT, methylhydroxycarbene, hydrogen tunneling, isomerization

  1. Transforming bases to bytes: Molecular computing with DNA

    Indian Academy of Sciences (India)

    Despite the popular image of silicon-based computers for computation, an embryonic field of mole- cular computation is emerging, where molecules in solution perform computational ..... [4] Mao C, Sun W, Shen Z and Seeman N C 1999. A nanomechanical device based on the B-Z transition of DNA; Nature 397 144–146.

  2. An Overview of Computer-Based Natural Language Processing.

    Science.gov (United States)

    Gevarter, William B.

    Computer-based Natural Language Processing (NLP) is the key to enabling humans and their computer-based creations to interact with machines using natural languages (English, Japanese, German, etc.) rather than formal computer languages. NLP is a major research area in the fields of artificial intelligence and computational linguistics. Commercial…

  3. Thermal properties of black phosphorene and doped phosphorene (C, N & O): A DFT study

    Science.gov (United States)

    Devi, Anjna; Singh, Amarjeet

    2018-04-01

    In this work, we present the results from a DFT based computational study of pristine phosphorene and doped (C, N & O) phosphorene. We systematically investigated the lattice thermal properties of black phosphorene and the effect of doping on its thermal properties. We first determined the vibrational properties of pristine and doped phosphorene and from these results we calculated their thermal properties. We doped the phosphorene with C, N and O and observed that the structural stability of doped phosphorene decreases, while the thermal stability is increased as compared to pristine phosphorene. The presence of finite temperature effects in the doped system can contribute to acceleration of progress in future nano-scale technology.

  4. Ab initio and DFT study of hydrogen bond interactions between ascorbic acid and dimethylsulfoxide based on FT-IR and FT-Raman spectra

    Science.gov (United States)

    Niazazari, Naser; Zatikyan, Ashkhen L.; Markarian, Shiraz A.

    2013-06-01

    The hydrogen bonding of 1:1 complexes formed between L-ascorbic acid (LAA) and dimethylsulfoxide (DMSO) has been studied by means of ab initio and density functional theory (DFT) calculations. Solutions of L-ascorbic acid (AA) in dimethylsulfoxide (DMSO) have been studied by means of both FT-IR (4000-220 cm-1) and FT-Raman spectroscopy. Ab initio Hartree-Fock (HF) and DFT methods have been used to determine the structure and energies of stable conformers of various types of L-AA/DMSO complexes in gas phase and solution. The basis sets 6-31++G∗∗ and 6-311+G∗ were used to describe the structure, energy, charges and vibrational frequencies of interacting complexes in the gas phase. The optimized geometric parameters and interaction energies for various complexes at different theories have been estimated. Binding energies have been corrected for basis set superposition error (BSSE) and harmonic vibrational frequencies of the structures have been calculated to obtain the stable forms of the complexes. The self-consistent reaction field (SCRF) has been used to calculate the effect of DMSO as the solvent on the geometry, energy and charges of complexes. The solvent effect has been studied using the Onsager models. It is shown that the polarity of the solvent plays an important role on the structures and relative stabilities of different complexes. The results obtained show that there is a satisfactory correlation between experimental and theoretical predictions.

  5. Computer Animation Based on Particle Methods

    Directory of Open Access Journals (Sweden)

    Rafal Wcislo

    1999-01-01

    Full Text Available The paper presents the main issues of a computer animation of a set of elastic macroscopic objects based on the particle method. The main assumption of the generated animations is to achieve very realistic movements in a scene observed on the computer display. The objects (solid bodies interact mechanically with each other, The movements and deformations of solids are calculated using the particle method. Phenomena connected with the behaviour of solids in the gravitational field, their defomtations caused by collisions and interactions with the optional liquid medium are simulated. The simulation ofthe liquid is performed using the cellular automata method. The paper presents both simulation schemes (particle method and cellular automata rules an the method of combining them in the single animation program. ln order to speed up the execution of the program the parallel version based on the network of workstation was developed. The paper describes the methods of the parallelization and it considers problems of load-balancing, collision detection, process synchronization and distributed control of the animation.

  6. COMPUTER-BASED REASONING SYSTEMS: AN OVERVIEW

    Directory of Open Access Journals (Sweden)

    CIPRIAN CUCU

    2012-12-01

    Full Text Available Argumentation is nowadays seen both as skill that people use in various aspects of their lives, as well as an educational technique that can support the transfer or creation of knowledge thus aiding in the development of other skills (e.g. Communication, critical thinking or attitudes. However, teaching argumentation and teaching with argumentation is still a rare practice, mostly due to the lack of available resources such as time or expert human tutors that are specialized in argumentation. Intelligent Computer Systems (i.e. Systems that implement an inner representation of particular knowledge and try to emulate the behavior of humans could allow more people to understand the purpose, techniques and benefits of argumentation. The proposed paper investigates the state of the art concepts of computer-based argumentation used in education and tries to develop a conceptual map, showing benefits, limitation and relations between various concepts focusing on the duality “learning to argue – arguing to learn”.

  7. Computer-based training at Sellafield

    International Nuclear Information System (INIS)

    Cartmell, A.; Evans, M.C.

    1986-01-01

    British Nuclear Fuel Limited (BNFL) operate the United Kingdom's spent-fuel receipt, storage, and reprocessing complex at Sellafield. Spent fuel from graphite-moderated CO 2 -cooled Magnox reactors has been reprocessed at Sellafield for 22 yr. Spent fuel from light water and advanced gas reactors is stored pending reprocessing in the Thermal Oxide Reprocessing Plant currently being constructed. The range of knowledge and skills needed for plant operation, construction, and commissioning represents a formidable training requirement. In addition, employees need to be acquainted with company practices and procedures. Computer-based training (CBT) is expected to play a significant role in this process. In this paper, current applications of CBT to the filed of nuclear criticality safety are described and plans for the immediate future are outlined

  8. Computer based training for oil spill management

    International Nuclear Information System (INIS)

    Goodman, R.

    1993-01-01

    Large oil spills are infrequent occurrences, which poses a particular problem for training oil spill response staff and for maintaining a high level of response readiness. Conventional training methods involve table-top simulations to develop tactical and strategic response skills and boom-deployment exercises to maintain operational readiness. Both forms of training are quite effective, but they are very time-consuming to organize, are expensive to conduct, and tend to become repetitious. To provide a variety of response experiences, a computer-based system of oil spill response training has been developed which can supplement a table-top training program. Using a graphic interface, a realistic and challenging computerized oil spill response simulation has been produced. Integral to the system is a program editing tool which allows the teacher to develop a custom training exercise for the area of interest to the student. 1 ref

  9. A High Performance COTS Based Computer Architecture

    Science.gov (United States)

    Patte, Mathieu; Grimoldi, Raoul; Trautner, Roland

    2014-08-01

    Using Commercial Off The Shelf (COTS) electronic components for space applications is a long standing idea. Indeed the difference in processing performance and energy efficiency between radiation hardened components and COTS components is so important that COTS components are very attractive for use in mass and power constrained systems. However using COTS components in space is not straightforward as one must account with the effects of the space environment on the COTS components behavior. In the frame of the ESA funded activity called High Performance COTS Based Computer, Airbus Defense and Space and its subcontractor OHB CGS have developed and prototyped a versatile COTS based architecture for high performance processing. The rest of the paper is organized as follows: in a first section we will start by recapitulating the interests and constraints of using COTS components for space applications; then we will briefly describe existing fault mitigation architectures and present our solution for fault mitigation based on a component called the SmartIO; in the last part of the paper we will describe the prototyping activities executed during the HiP CBC project.

  10. Computer Networks as a New Data Base.

    Science.gov (United States)

    Beals, Diane E.

    1992-01-01

    Discusses the use of communication on computer networks as a data source for psychological, social, and linguistic research. Differences between computer-mediated communication and face-to-face communication are described, the Beginning Teacher Computer Network is discussed, and examples of network conversations are appended. (28 references) (LRW)

  11. Quantum computing based on semiconductor nanowires

    NARCIS (Netherlands)

    Frolov, S.M.; Plissard, S.R.; Nadj-Perge, S.; Kouwenhoven, L.P.; Bakkers, E.P.A.M.

    2013-01-01

    A quantum computer will have computational power beyond that of conventional computers, which can be exploited for solving important and complex problems, such as predicting the conformations of large biological molecules. Materials play a major role in this emerging technology, as they can enable

  12. CSNS computing environment Based on OpenStack

    Science.gov (United States)

    Li, Yakang; Qi, Fazhi; Chen, Gang; Wang, Yanming; Hong, Jianshu

    2017-10-01

    Cloud computing can allow for more flexible configuration of IT resources and optimized hardware utilization, it also can provide computing service according to the real need. We are applying this computing mode to the China Spallation Neutron Source(CSNS) computing environment. So, firstly, CSNS experiment and its computing scenarios and requirements are introduced in this paper. Secondly, the design and practice of cloud computing platform based on OpenStack are mainly demonstrated from the aspects of cloud computing system framework, network, storage and so on. Thirdly, some improvments to openstack we made are discussed further. Finally, current status of CSNS cloud computing environment are summarized in the ending of this paper.

  13. An Applet-based Anonymous Distributed Computing System.

    Science.gov (United States)

    Finkel, David; Wills, Craig E.; Ciaraldi, Michael J.; Amorin, Kevin; Covati, Adam; Lee, Michael

    2001-01-01

    Defines anonymous distributed computing systems and focuses on the specifics of a Java, applet-based approach for large-scale, anonymous, distributed computing on the Internet. Explains the possibility of a large number of computers participating in a single computation and describes a test of the functionality of the system. (Author/LRW)

  14. Conformational, vibrational and DFT studies of a newly synthesized arylpiperazine-based drug and evaluation of its reactivity towards the human GABA receptor

    Science.gov (United States)

    Onawole, A. T.; Al-Ahmadi, A. F.; Mary, Y. S.; Panicker, C. Y.; Ullah, N.; Armaković, S.; Armaković, S. J.; Van Alsenoy, C.; Al-Saadi, A. A.

    2017-11-01

    This study reports a computational assessment of important biochemical properties and vibrational assignments for the synthesized 1-(4-(3-methoxy-4-nitrophenyl)piperazin-1-yl)ethanone (MNPE). MNPE is related to the commonly used arylpiperazine-based drugs that exhibit a wide range of pharmacological activities. The characterization of MNPE is based on the readily sighted 1363 cm-1 infrared band (associated with piperazine ring stretching), 1308 cm-1 Raman line (associated with the phenyl ring breathing), 1242 cm-1 Raman line and 1092 cm-1 infrared band (both associated with Csbnd N stretching) as key modes in its vibrational spectra. First principle calculations revealed that MNPE could exist in sixteen different plausible conformations, which were used as basis to understand the possible molecular docking mechanism of the molecule as an agonist in the human GABAA receptor. The best binding scenarios showed the presence of intramolecular hydrogen bonding in MNPE and was comparable with the most stable configuration. It was further evaluated for its reactivity properties by utilizing the concepts of Average Local Ionization Energies (ALIE) and Fukui functions. The autoxidation and hydrolysis degradation likelihood of MNPE estimated from the computed bond dissociation energies and radial distribution functions predicted that MNPE is to be readily biodegradable in aqueous solutions.

  15. Novel computer-based endoscopic camera

    Science.gov (United States)

    Rabinovitz, R.; Hai, N.; Abraham, Martin D.; Adler, Doron; Nissani, M.; Fridental, Ron; Vitsnudel, Ilia

    1995-05-01

    We have introduced a computer-based endoscopic camera which includes (a) unique real-time digital image processing to optimize image visualization by reducing over exposed glared areas and brightening dark areas, and by accentuating sharpness and fine structures, and (b) patient data documentation and management. The image processing is based on i Sight's iSP1000TM digital video processor chip and Adaptive SensitivityTM patented scheme for capturing and displaying images with wide dynamic range of light, taking into account local neighborhood image conditions and global image statistics. It provides the medical user with the ability to view images under difficult lighting conditions, without losing details `in the dark' or in completely saturated areas. The patient data documentation and management allows storage of images (approximately 1 MB per image for a full 24 bit color image) to any storage device installed into the camera, or to an external host media via network. The patient data which is included with every image described essential information on the patient and procedure. The operator can assign custom data descriptors, and can search for the stored image/data by typing any image descriptor. The camera optics has extended zoom range of f equals 20 - 45 mm allowing control of the diameter of the field which is displayed on the monitor such that the complete field of view of the endoscope can be displayed on all the area of the screen. All these features provide versatile endoscopic camera with excellent image quality and documentation capabilities.

  16. Using a micro computer based test bank

    International Nuclear Information System (INIS)

    Hamel, R.T.

    1987-01-01

    Utilizing a micro computer based test bank offers a training department many advantages and can have a positive impact upon training procedures and examination standards. Prior to data entry, Training Department management must pre-review the examination questions and answers to ensure compliance with examination standards and to verify the validity of all questions. Management must adhere to the TSD format since all questions require an enabling objective numbering scheme. Each question is entered under the enabling objective upon which it is based. Then the question is selected via the enabling objective. This eliminates any instructor bias because a random number generator chooses the test question. However, the instructor may load specific questions to create an emphasis theme for any test. The examination, answer and cover sheets are produced and printed within minutes. The test bank eliminates the large amount of time that is normally required for an instructor to formulate an examination. The need for clerical support is reduced by the elimination of typing examinations and also by the software's ability to maintain and generate student/course lists, attendance sheets, and grades. Software security measures limit access to the test bank, and the impromptu method used to generate and print an examination enhance its security

  17. Pervasive Computing Support for Hospitals: An Overview of the Activity-Based Computing Project

    DEFF Research Database (Denmark)

    Christensen, Henrik Bærbak; Bardram, Jakob E

    2007-01-01

    The activity-based computing project researched pervasive computing support for clinical hospital work. Such technologies have potential for supporting the mobile, collaborative, and disruptive use of heterogeneous embedded devices in a hospital......The activity-based computing project researched pervasive computing support for clinical hospital work. Such technologies have potential for supporting the mobile, collaborative, and disruptive use of heterogeneous embedded devices in a hospital...

  18. Blind topological measurement-based quantum computation.

    Science.gov (United States)

    Morimae, Tomoyuki; Fujii, Keisuke

    2012-01-01

    Blind quantum computation is a novel secure quantum-computing protocol that enables Alice, who does not have sufficient quantum technology at her disposal, to delegate her quantum computation to Bob, who has a fully fledged quantum computer, in such a way that Bob cannot learn anything about Alice's input, output and algorithm. A recent proof-of-principle experiment demonstrating blind quantum computation in an optical system has raised new challenges regarding the scalability of blind quantum computation in realistic noisy conditions. Here we show that fault-tolerant blind quantum computation is possible in a topologically protected manner using the Raussendorf-Harrington-Goyal scheme. The error threshold of our scheme is 4.3 × 10(-3), which is comparable to that (7.5 × 10(-3)) of non-blind topological quantum computation. As the error per gate of the order 10(-3) was already achieved in some experimental systems, our result implies that secure cloud quantum computation is within reach.

  19. Computer-Based Cognitive Training in Aging.

    Science.gov (United States)

    Klimova, Blanka

    2016-01-01

    At present there is a rapid growth of aging population groups worldwide, which brings about serious economic and social problems. Thus, there is considerable effort to prolong the active life of these older people and keep them independent. The purpose of this mini review is to explore available clinical studies implementing computer-based cognitive training programs as intervention tools in the prevention and delay of cognitive decline in aging, with a special focus on their effectiveness. This was done by conducting a literature search in the databases Web of Science, Scopus, MEDLINE and Springer, and consequently by evaluating the findings of the relevant studies. The findings show that computerized cognitive training can lead to the improvement of cognitive functions such as working memory and reasoning skills in particular. However, this training should be performed over a longer time span since a short-term cognitive training mainly has an impact on short-term memory with temporary effects. In addition, the training must be intense to become effective. Furthermore, the results indicate that it is important to pay close attention to the methodological standards in future clinical studies.

  20. Computer Based Training Authors' and Designers' training

    Directory of Open Access Journals (Sweden)

    Frédéric GODET

    2016-03-01

    Full Text Available This communication, through couple of studies driven since 10 years, tries to show how important is the training of authors in Computer Based Training (CBT. We submit here an approach to prepare designers mastering Interactive Multimedia modules in this domain. Which institutions are really dedicating their efforts in training authors and designers in this area of CBTs? Television devices and broadcast organisations offered since year 60s' a first support for Distance Learning. New media, New Information and Communication Technologies (NICT allowed several public and private organisations to start Distance Learning projects. As usual some of them met their training objectives, other of them failed. Did their really failed? Currently, nobody has the right answer. Today, we do not have enough efficient tools allowing us to evaluate trainees' acquisition in a short term view. Training evaluation needs more than 10 to 20 years of elapsed time to bring reliable measures. Nevertheless, given the high investments already done in this area, we cannot wait until the final results of the pedagogical evaluation. A lot of analyses showed relevant issues which can be used as directions for CBTs authors and designers training. Warning - Our studies and the derived conclusions are mainly based on projects driven in the field. We additionally bring our several years experience in the training of movie film authors in the design of interactive multimedia products. Some of our examples are extracting from vocational training projects where we were involved in all development phases from the analysis of needs to the evaluation of the acquisition within the trainee's / employee job's. Obviously, we cannot bring and exhaustive approach in this domain where a lot of parameters are involved as frame for the CBT interactive multimedia modules authors' and designers' training.

  1. A quantum computer based on recombination processes in microelectronic devices

    International Nuclear Information System (INIS)

    Theodoropoulos, K; Ntalaperas, D; Petras, I; Konofaos, N

    2005-01-01

    In this paper a quantum computer based on the recombination processes happening in semiconductor devices is presented. A 'data element' and a 'computational element' are derived based on Schokley-Read-Hall statistics and they can later be used to manifest a simple and known quantum computing process. Such a paradigm is shown by the application of the proposed computer onto a well known physical system involving traps in semiconductor devices

  2. Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies

    Directory of Open Access Journals (Sweden)

    Reda M. El-Shishtawy

    2016-04-01

    Full Text Available The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1–SQD4 were investigated using density functional theory (DFT and time-dependent (TD-DFT density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time dependent density functionals Perdew, Burke and Ernzerhof (PBE, PBE1PBE (PBE0, and the exchange functional of Tao, Perdew, Staroverov, and Scuseria (TPSSh with 6-311++G** basis set were employed to examine optical absorption properties. In an extensive comparison between the optical data and DFT benchmark calculations, the BEP functional with 6-311++G** basis set was found to be the most appropriate in describing the electronic absorption spectra. The calculated energy values of lowest unoccupied molecular orbitals (LUMO were 3.41, 3.19, 3.38 and 3.23 eV for SQD1, SQD2, SQD3, and SQD4, respectively. These values lie above the LUMO energy (−4.26 eV of the conduction band of TiO2 nanoparticles indicating possible electron injection from the excited dyes to the conduction band of the TiO2 in dye-sensitized solar cells (DSSCs. Also, aromaticity computation for these dyes are in good agreement with the data obtained optically and geometrically with SQD4 as the highest aromatic structure. Based on the optimized molecular geometries, relative positions of the frontier orbitals, and the absorption maxima, we propose that these dyes are suitable components of photovoltaic DSSC devices.

  3. Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR insights, electronic profiling and DFT computations on ({(E-[3-(1H-imidazol-1-yl-1-phenylpropylidene] amino}oxy(4-nitrophenylmethanone, an imidazole-bearing anti-Candida agent

    Directory of Open Access Journals (Sweden)

    Al-Wahaibi Lamya H.

    2018-02-01

    Full Text Available The anti-Candida agent, ({(E-[3-(1H-imidazol-1-yl-1-phenylpropylidene]amnio}oxy(4-nitropheny methanone (IPAONM, was subjected to comprehensive spectroscopic (FT-IR, FT-Raman, UV–Vis 1H and 13C NMR characterization as well as Hartree Fock and density functional theory computation studies. The selected optimized geometric bond lengths and bond angles of the IPAONM molecule were compared with the experimental values. The calculated wavenumbers have been scaled and compared with the experimental spectra. Mulliken charges and natural bond orbital analysis of the title molecule were calculated and interpreted. The energy and oscillator strengths of the IPAONM molecule were calculated by time-dependent density functional theory (TD-DFT. In addition, frontier molecular orbitals and molecular electrostatic potential diagram of the title compound were computed and analyzed. A study on the electronic properties, such as HOMO, HOMO-1, LUMO and LUMO+1 energies was carried out using TD-DFT approach. The 1H and 13C NMR chemical shift values of the title compound were calculated by the gauge independent atomic orbital method and compared with the experimental results.

  4. DFT reactivity indices in confined many-electron atoms + ∫

    Indian Academy of Sciences (India)

    Unknown

    Functional Theory (DFT) based global descriptors of chemical reactivity for atoms .... interesting due to its utility as a model in the wide variety of applications ... hydrogen atom at Rc = 2⋅0 au is expected to correspond to the energy value of ...

  5. DFT coupled with NEGF study of ultra-sensitive HCN and HNC gases detection and distinct I-V response based on phosphorene.

    Science.gov (United States)

    Pang, Jiu; Yang, Qun; Ma, Xiaosong; Wang, Liming; Tan, Chunjian; Xiong, Daxi; Ye, Huaiyu; Chen, Xianping

    2017-11-22

    The sensing performances of pristine and X-doped phosphorene substrates (X = Al, Si, and S atoms) toward the adsorption of the toxic gases HCN and HNC were systematically investigated by first-principles simulations. The numerical results show that the pristine phosphorene is sensitive to HCN and HNC molecules with moderate adsorption energy, excellent charge transfer, high sensitivity and selectivity, implying its potential applications as excellent HCN and HNC sensors. In addition, the Al-doped phosphorene exhibits extremely high reactive activity toward HCN and HNC gases; thus, it has potential for use as a metal-free catalyst for activating or catalyzing HCN or HNC adsorbates. Moreover, the transport properties, i.e., current-voltage (I-V) characteristics, were calculated by the non-equilibrium Green's function (NEGF) method within the framework of the density functional theory (DFT). The obtained results reveal that the adsorbed HCN or HNC gas molecules have a remarkable impact on the electronic conductivity of phosphorene, and the zigzag direction of phosphorene is more sensitive to gas molecules than the armchair direction. The combination of the high sensitivity, superior selectivity, and moderate adsorption energy of pristine phosphorene toward HCN or HNC gas molecules adsorption, makes phosphorene an excellent candidate for HCN and HNC sensors.

  6. A DFT study on the effect of hydrogen in ethylene and propylene polymerization using a Ti-based heterogeneous Ziegler–Natta catalyst

    KAUST Repository

    Bahri-Laleh, Naeimeh

    2012-11-01

    Hydrogenolysis of a series of model Ziegler-Natta (Z-N) catalysts to form Ti-H bond was studied within DFT. We focused our efforts on Ti species attached to the (110) lateral cut of MgCl 2 which exist as different centres including Ti-C 2H 5, Ti-CH 2CH(CH 3) 2, and Ti-CH(CH 3)CH 2CH 3 in ethylene and propylene polymerization. In the next step, reactivity of Ti-H bond towards ethylene and propylene (1,2- and 2,1-) insertion was investigated. Results showed that insertion of ethylene and propylene into Ti-H bond has less barrier, in comparison with their insertion in Ti-C bond, however, ethylene and propylene 2,1- insertion lead to Ti-C 2H 5 and Ti-CH(CH 3) 2 centres respectively, which were stable due to strong β-agostic interactions. Finally, by considering different possible reactions of active centre, activity depression in ethylene polymerization and activity increase in propylene polymerization were explained in detail. © 2012 Elsevier B.V.

  7. A new method suitable for calculating accurately wetting temperature over a wide range of conditions: Based on the adaptation of continuation algorithm to classical DFT

    Science.gov (United States)

    Zhou, Shiqi

    2017-11-01

    A new scheme is put forward to determine the wetting temperature (Tw) by utilizing the adaptation of arc-length continuation algorithm to classical density functional theory (DFT) used originally by Frink and Salinger, and its advantages are summarized into four points: (i) the new scheme is applicable whether the wetting occurs near a planar or a non-planar surface, whereas a zero contact angle method is considered only applicable to a perfectly flat solid surface, as demonstrated previously and in this work, and essentially not fit for non-planar surface. (ii) The new scheme is devoid of an uncertainty, which plagues a pre-wetting extrapolation method and originates from an unattainability of the infinitely thick film in the theoretical calculation. (iii) The new scheme can be similarly and easily applied to extreme instances characterized by lower temperatures and/or higher surface attraction force field, which, however, can not be dealt with by the pre-wetting extrapolation method because of the pre-wetting transition being mixed with many layering transitions and the difficulty in differentiating varieties of the surface phase transitions. (iv) The new scheme still works in instance wherein the wetting transition occurs close to the bulk critical temperature; however, this case completely can not be managed by the pre-wetting extrapolation method because near the bulk critical temperature the pre-wetting region is extremely narrow, and no enough pre-wetting data are available for use of the extrapolation procedure.

  8. Computer Assisted Instructional Design for Computer-Based Instruction. Final Report. Working Papers.

    Science.gov (United States)

    Russell, Daniel M.; Pirolli, Peter

    Recent advances in artificial intelligence and the cognitive sciences have made it possible to develop successful intelligent computer-aided instructional systems for technical and scientific training. In addition, computer-aided design (CAD) environments that support the rapid development of such computer-based instruction have also been recently…

  9. Transitions in the computational power of thermal states for measurement-based quantum computation

    International Nuclear Information System (INIS)

    Barrett, Sean D.; Bartlett, Stephen D.; Jennings, David; Doherty, Andrew C.; Rudolph, Terry

    2009-01-01

    We show that the usefulness of the thermal state of a specific spin-lattice model for measurement-based quantum computing exhibits a transition between two distinct 'phases' - one in which every state is a universal resource for quantum computation, and another in which any local measurement sequence can be simulated efficiently on a classical computer. Remarkably, this transition in computational power does not coincide with any phase transition, classical, or quantum in the underlying spin-lattice model.

  10. Benchmarking the DFT+U method for thermochemical calculations of uranium molecular compounds and solids.

    Science.gov (United States)

    Beridze, George; Kowalski, Piotr M

    2014-12-18

    Ability to perform a feasible and reliable computation of thermochemical properties of chemically complex actinide-bearing materials would be of great importance for nuclear engineering. Unfortunately, density functional theory (DFT), which on many instances is the only affordable ab initio method, often fails for actinides. Among various shortcomings, it leads to the wrong estimate of enthalpies of reactions between actinide-bearing compounds, putting the applicability of the DFT approach to the modeling of thermochemical properties of actinide-bearing materials into question. Here we test the performance of DFT+U method--a computationally affordable extension of DFT that explicitly accounts for the correlations between f-electrons - for prediction of the thermochemical properties of simple uranium-bearing molecular compounds and solids. We demonstrate that the DFT+U approach significantly improves the description of reaction enthalpies for the uranium-bearing gas-phase molecular compounds and solids and the deviations from the experimental values are comparable to those obtained with much more computationally demanding methods. Good results are obtained with the Hubbard U parameter values derived using the linear response method of Cococcioni and de Gironcoli. We found that the value of Coulomb on-site repulsion, represented by the Hubbard U parameter, strongly depends on the oxidation state of uranium atom. Last, but not least, we demonstrate that the thermochemistry data can be successfully used to estimate the value of the Hubbard U parameter needed for DFT+U calculations.

  11. Property-Based Anonymous Attestation in Trusted Cloud Computing

    Directory of Open Access Journals (Sweden)

    Zhen-Hu Ning

    2014-01-01

    Full Text Available In the remote attestation on Trusted Computer (TC computing mode TCCP, the trusted computer TC has an excessive burden, and anonymity and platform configuration information security of computing nodes cannot be guaranteed. To overcome these defects, based on the research on and analysis of current schemes, we propose an anonymous proof protocol based on property certificate. The platform configuration information is converted by the matrix algorithm into the property certificate, and the remote attestation is implemented by trusted ring signature scheme based on Strong RSA Assumption. By the trusted ring signature scheme based on property certificate, we achieve the anonymity of computing nodes and prevent the leakage of platform configuration information. By simulation, we obtain the computational efficiency of the scheme. We also expand the protocol and obtain the anonymous attestation based on ECC. By scenario comparison, we obtain the trusted ring signature scheme based on RSA, which has advantages with the growth of the ring numbers.

  12. An Emotional Agent Model Based on Granular Computing

    Directory of Open Access Journals (Sweden)

    Jun Hu

    2012-01-01

    Full Text Available Affective computing has a very important significance for fulfilling intelligent information processing and harmonious communication between human being and computers. A new model for emotional agent is proposed in this paper to make agent have the ability of handling emotions, based on the granular computing theory and the traditional BDI agent model. Firstly, a new emotion knowledge base based on granular computing for emotion expression is presented in the model. Secondly, a new emotional reasoning algorithm based on granular computing is proposed. Thirdly, a new emotional agent model based on granular computing is presented. Finally, based on the model, an emotional agent for patient assistant in hospital is realized, experiment results show that it is efficient to handle simple emotions.

  13. Small Computer Applications for Base Supply.

    Science.gov (United States)

    1984-03-01

    research on small computer utili- zation at bse level organizatins , This research effort studies whether small computers and commercial softure can assist...Doe has made !solid contributions to the full range of departmental activity. His demonstrated leadership skills and administrative ability warrent his...outstanding professionalism and leadership abilities were evidenced by his superb performance as unit key worker In the 1980 Combined Federal CauMign

  14. 26 CFR 1.809-10 - Computation of equity base.

    Science.gov (United States)

    2010-04-01

    ... 26 Internal Revenue 8 2010-04-01 2010-04-01 false Computation of equity base. 1.809-10 Section 1... (CONTINUED) INCOME TAXES Gain and Loss from Operations § 1.809-10 Computation of equity base. (a) In general. For purposes of section 809, the equity base of a life insurance company includes the amount of any...

  15. Analysis of Computer Network Information Based on "Big Data"

    Science.gov (United States)

    Li, Tianli

    2017-11-01

    With the development of the current era, computer network and large data gradually become part of the people's life, people use the computer to provide convenience for their own life, but at the same time there are many network information problems has to pay attention. This paper analyzes the information security of computer network based on "big data" analysis, and puts forward some solutions.

  16. Matrix-Vector Based Fast Fourier Transformations on SDR Architectures

    Directory of Open Access Journals (Sweden)

    Y. He

    2008-05-01

    Full Text Available Today Discrete Fourier Transforms (DFTs are applied in various radio standards based on OFDM (Orthogonal Frequency Division Multiplex. It is important to gain a fast computational speed for the DFT, which is usually achieved by using specialized Fast Fourier Transform (FFT engines. However, in face of the Software Defined Radio (SDR development, more general (parallel processor architectures are often desirable, which are not tailored to FFT computations. Therefore, alternative approaches are required to reduce the complexity of the DFT. Starting from a matrix-vector based description of the FFT idea, we will present different factorizations of the DFT matrix, which allow a reduction of the complexity that lies between the original DFT and the minimum FFT complexity. The computational complexities of these factorizations and their suitability for implementation on different processor architectures are investigated.

  17. An insight into the dopant selection for CeO2-based resistive-switching memory system: a DFT and experimental study

    Science.gov (United States)

    Hussain, Fayyaz; Imran, Muhammad; Rana, Anwar Manzoor; Khalil, R. M. Arif; Khera, Ejaz Ahmad; Kiran, Saira; Javid, M. Arshad; Sattar, M. Atif; Ismail, Muhammad

    2018-03-01

    The aim of this study is to figure out better metal dopants for CeO2 for designing highly efficient non-volatile memory (NVM) devices. The present DFT work involves four different metals doped interstitially and substitutionally in CeO2 thin films. First principle calculations involve electron density of states (DOS) and partial density of states (PDOS), and isosurface charge densities are carried out within the plane-wave density functional theory using GGA and GGA + U approach by employing the Vienna ab initio simulation package VASP. Isosurface charge density plots confirmed that interstitial doping of Zr and Ti metals truly assists in generating conduction filaments (CFs), while substitutional doping of these metals cannot do so. Substitutional doping of W may contribute in generating CFs in CeO2 directly, but its interstitial doping improves conductivity of CeO2. However, Ni-dopant is capable of directly generating CFs both as substitutional and interstitial dopants in ceria. Such a capability of Ni appears acting as top electrode in Ni/CeO2/Pt memory devices, but its RS behavior is not so good. On inserting Zr layer to make Ni/Zr:CeO2/Pt memory stacks, Ni does not contribute in RS characteristics, but Zr plays a vital role in forming CFs by creating oxygen vacancies and forming ZrO2 interfacial layer. Therefore, Zr-doped devices exhibit high-resistance ratio of 104 and good endurance as compared to undoped devices suitable for RRAM applications.

  18. Evaluation of computer-based ultrasonic inservice inspection systems

    International Nuclear Information System (INIS)

    Harris, R.V. Jr.; Angel, L.J.; Doctor, S.R.; Park, W.R.; Schuster, G.J.; Taylor, T.T.

    1994-03-01

    This report presents the principles, practices, terminology, and technology of computer-based ultrasonic testing for inservice inspection (UT/ISI) of nuclear power plants, with extensive use of drawings, diagrams, and LTT images. The presentation is technical but assumes limited specific knowledge of ultrasonics or computers. The report is divided into 9 sections covering conventional LTT, computer-based LTT, and evaluation methodology. Conventional LTT topics include coordinate axes, scanning, instrument operation, RF and video signals, and A-, B-, and C-scans. Computer-based topics include sampling, digitization, signal analysis, image presentation, SAFI, ultrasonic holography, transducer arrays, and data interpretation. An evaluation methodology for computer-based LTT/ISI systems is presented, including questions, detailed procedures, and test block designs. Brief evaluations of several computer-based LTT/ISI systems are given; supplementary volumes will provide detailed evaluations of selected systems

  19. Projection computation based on pixel in simultaneous algebraic reconstruction technique

    International Nuclear Information System (INIS)

    Wang Xu; Chen Zhiqiang; Xiong Hua; Zhang Li

    2005-01-01

    SART is an important arithmetic of image reconstruction, in which the projection computation takes over half of the reconstruction time. An efficient way to compute projection coefficient matrix together with memory optimization is presented in this paper. Different from normal method, projection lines are located based on every pixel, and the following projection coefficient computation can make use of the results. Correlation of projection lines and pixels can be used to optimize the computation. (authors)

  20. Total variation-based neutron computed tomography

    Science.gov (United States)

    Barnard, Richard C.; Bilheux, Hassina; Toops, Todd; Nafziger, Eric; Finney, Charles; Splitter, Derek; Archibald, Rick

    2018-05-01

    We perform the neutron computed tomography reconstruction problem via an inverse problem formulation with a total variation penalty. In the case of highly under-resolved angular measurements, the total variation penalty suppresses high-frequency artifacts which appear in filtered back projections. In order to efficiently compute solutions for this problem, we implement a variation of the split Bregman algorithm; due to the error-forgetting nature of the algorithm, the computational cost of updating can be significantly reduced via very inexact approximate linear solvers. We present the effectiveness of the algorithm in the significantly low-angular sampling case using synthetic test problems as well as data obtained from a high flux neutron source. The algorithm removes artifacts and can even roughly capture small features when an extremely low number of angles are used.

  1. Computational anatomy based on whole body imaging basic principles of computer-assisted diagnosis and therapy

    CERN Document Server

    Masutani, Yoshitaka

    2017-01-01

    This book deals with computational anatomy, an emerging discipline recognized in medical science as a derivative of conventional anatomy. It is also a completely new research area on the boundaries of several sciences and technologies, such as medical imaging, computer vision, and applied mathematics. Computational Anatomy Based on Whole Body Imaging highlights the underlying principles, basic theories, and fundamental techniques in computational anatomy, which are derived from conventional anatomy, medical imaging, computer vision, and applied mathematics, in addition to various examples of applications in clinical data. The book will cover topics on the basics and applications of the new discipline. Drawing from areas in multidisciplinary fields, it provides comprehensive, integrated coverage of innovative approaches to computational anatomy. As well,Computational Anatomy Based on Whole Body Imaging serves as a valuable resource for researchers including graduate students in the field and a connection with ...

  2. A Compute Environment of ABC95 Array Computer Based on Multi-FPGA Chip

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    ABC95 array computer is a multi-function network's computer based on FPGA technology, The multi-function network supports processors conflict-free access data from memory and supports processors access data from processors based on enhanced MESH network.ABC95 instruction's system includes control instructions, scalar instructions, vectors instructions.Mostly net-work instructions are introduced.A programming environment of ABC95 array computer assemble language is designed.A programming environment of ABC95 array computer for VC++ is advanced.It includes load function of ABC95 array computer program and data, store function, run function and so on.Specially, The data type of ABC95 array computer conflict-free access is defined.The results show that these technologies can develop programmer of ABC95 array computer effectively.

  3. Computer-based visual communication in aphasia.

    Science.gov (United States)

    Steele, R D; Weinrich, M; Wertz, R T; Kleczewska, M K; Carlson, G S

    1989-01-01

    The authors describe their recently developed Computer-aided VIsual Communication (C-VIC) system, and report results of single-subject experimental designs probing its use with five chronic, severely impaired aphasic individuals. Studies replicate earlier results obtained with a non-computerized system, demonstrate patient competence with the computer implementation, extend the system's utility, and identify promising areas of application. Results of the single-subject experimental designs clarify patients' learning, generalization, and retention patterns, and highlight areas of performance difficulties. Future directions for the project are indicated.

  4. A brain computer interface-based explorer.

    Science.gov (United States)

    Bai, Lijuan; Yu, Tianyou; Li, Yuanqing

    2015-04-15

    In recent years, various applications of brain computer interfaces (BCIs) have been studied. In this paper, we present a hybrid BCI combining P300 and motor imagery to operate an explorer. Our system is mainly composed of a BCI mouse, a BCI speller and an explorer. Through this system, the user can access his computer and manipulate (open, close, copy, paste, and delete) files such as documents, pictures, music, movies and so on. The system has been tested with five subjects, and the experimental results show that the explorer can be successfully operated according to subjects' intentions. Copyright © 2014 Elsevier B.V. All rights reserved.

  5. TD-DFT Insight into Photodissociation of Co-C Bond in Coenzyme B12

    Directory of Open Access Journals (Sweden)

    Pawel Michal Kozlowski

    2014-02-01

    Full Text Available Coenzyme B12 (AdoCbl is one of the most biologically active forms of vitamin B12, and continues to be a topic of active research interest. The mechanism of Co-C bond cleavage in AdoCbl, and the corresponding enzymatic reactions are however, not well understood at the molecular level. In this work, time-dependent density functional theory (TD-DFT has been applied to investigate the photodissociation of coenzyme B12. To reduce computational cost, while retaining the major spectroscopic features of AdoCbl, a truncated model based on ribosylcobalamin (RibCbl was used to simulate Co-C photodissociation. Equilibrium geometries of RibCbl were obtained by optimization at the DFT/BP86/TZVP level of theory, and low-lying excited states were calculated by TD-DFT using the same functional and basis set. The calculated singlet states, and absorption spectra were simulated in both the gas phase, and water, using the polarizable continuum model (PCM. Both spectra were in reasonable agreement with experimental data, and potential energy curves based on vertical excitations were plotted to explore the nature of Co-C bond dissociation. It was found that a repulsive 3(σCo-C → σ*Co-C triplet state became dissociative at large Co-C bond distance, similar to a previous observation for methylcobalamin (MeCbl. Furthermore, potential energy surfaces (PESs obtained as a function of both Co-CRib and Co-NIm distances, identify the S1 state as a key intermediate generated during photoexcitation of RibCbl, attributed to a mixture of a MLCT (metal-to-ligand charge transfer and a σ bonding-ligand charge transfer (SBLCT states.

  6. Moment matrices, border bases and radical computation

    NARCIS (Netherlands)

    B. Mourrain; J.B. Lasserre; M. Laurent (Monique); P. Rostalski; P. Trebuchet (Philippe)

    2013-01-01

    htmlabstractIn this paper, we describe new methods to compute the radical (resp. real radical) of an ideal, assuming it complex (resp. real) variety is nte. The aim is to combine approaches for solving a system of polynomial equations with dual methods which involve moment matrices and

  7. Moment matrices, border bases and radical computation

    NARCIS (Netherlands)

    Lasserre, J.B.; Laurent, M.; Mourrain, B.; Rostalski, P.; Trébuchet, P.

    2013-01-01

    In this paper, we describe new methods to compute the radical (resp. real radical) of an ideal, assuming its complex (resp. real) variety is finite. The aim is to combine approaches for solving a system of polynomial equations with dual methods which involve moment matrices and semi-definite

  8. Moment matrices, border bases and radical computation

    NARCIS (Netherlands)

    B. Mourrain; J.B. Lasserre; M. Laurent (Monique); P. Rostalski; P. Trebuchet (Philippe)

    2011-01-01

    htmlabstractIn this paper, we describe new methods to compute the radical (resp. real radical) of an ideal, assuming it complex (resp. real) variety is nte. The aim is to combine approaches for solving a system of polynomial equations with dual methods which involve moment matrices and

  9. Cloud Computing Based E-Learning System

    Science.gov (United States)

    Al-Zoube, Mohammed; El-Seoud, Samir Abou; Wyne, Mudasser F.

    2010-01-01

    Cloud computing technologies although in their early stages, have managed to change the way applications are going to be developed and accessed. These technologies are aimed at running applications as services over the internet on a flexible infrastructure. Microsoft office applications, such as word processing, excel spreadsheet, access database…

  10. Efficient GPU-based skyline computation

    DEFF Research Database (Denmark)

    Bøgh, Kenneth Sejdenfaden; Assent, Ira; Magnani, Matteo

    2013-01-01

    The skyline operator for multi-criteria search returns the most interesting points of a data set with respect to any monotone preference function. Existing work has almost exclusively focused on efficiently computing skylines on one or more CPUs, ignoring the high parallelism possible in GPUs. In...

  11. DFT application for chlorin derivatives photosensitizer drugs modeling

    Science.gov (United States)

    Machado, Neila; Carvalho, B. G.; Téllez Soto, C. A.; Martin, A. A.; Favero, P. P.

    2018-04-01

    Photodynamic therapy is an alternative form of cancer treatment that meets the desire for a less aggressive approach to the body. It is based on the interaction between a photosensitizer, activating light, and molecular oxygen. This interaction results in a cascade of reactions that leads to localized cell death. Many studies have been conducted to discover an ideal photosensitizer, which aggregates all the desirable characteristics of a potent cell killer and generates minimal side effects. Using Density Functional Theory (DFT) implemented in the program Vienna Ab-initio Simulation Package, new chlorin derivatives with different functional groups were simulated to evaluate the different absorption wavelengths to permit resonant absorption with the incident laser. Gaussian 09 program was used to determine vibrational wave numbers and Natural Bond Orbitals. The chosen drug with the best characteristics for the photosensitizer was a modified model of the original chlorin, which was called as Thiol chlorin. According to our calculations it is stable and is 19.6% more efficient at optical absorption in 708 nm in comparison to the conventional chlorin e6. Vibrational modes, optical and electronic properties were predicted. In conclusion, this study is an attempt to improve the development of new photosensitizer drugs through computational methods that save time and contribute to decrease the numbers of animals for model application.

  12. A Web-based Distributed Voluntary Computing Platform for Large Scale Hydrological Computations

    Science.gov (United States)

    Demir, I.; Agliamzanov, R.

    2014-12-01

    Distributed volunteer computing can enable researchers and scientist to form large parallel computing environments to utilize the computing power of the millions of computers on the Internet, and use them towards running large scale environmental simulations and models to serve the common good of local communities and the world. Recent developments in web technologies and standards allow client-side scripting languages to run at speeds close to native application, and utilize the power of Graphics Processing Units (GPU). Using a client-side scripting language like JavaScript, we have developed an open distributed computing framework that makes it easy for researchers to write their own hydrologic models, and run them on volunteer computers. Users will easily enable their websites for visitors to volunteer sharing their computer resources to contribute running advanced hydrological models and simulations. Using a web-based system allows users to start volunteering their computational resources within seconds without installing any software. The framework distributes the model simulation to thousands of nodes in small spatial and computational sizes. A relational database system is utilized for managing data connections and queue management for the distributed computing nodes. In this paper, we present a web-based distributed volunteer computing platform to enable large scale hydrological simulations and model runs in an open and integrated environment.

  13. A projection-free method for representing plane-wave DFT results in an atom-centered basis

    International Nuclear Information System (INIS)

    Dunnington, Benjamin D.; Schmidt, J. R.

    2015-01-01

    Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strict orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches

  14. Computer-based control systems of nuclear power plants

    International Nuclear Information System (INIS)

    Kalashnikov, V.K.; Shugam, R.A.; Ol'shevsky, Yu.N.

    1975-01-01

    Computer-based control systems of nuclear power plants may be classified into those using computers for data acquisition only, those using computers for data acquisition and data processing, and those using computers for process control. In the present paper a brief review is given of the functions the systems above mentioned perform, their applications in different nuclear power plants, and some of their characteristics. The trend towards hierarchic systems using control computers with reserves already becomes clear when consideration is made of the control systems applied in the Canadian nuclear power plants that pertain to the first ones equipped with process computers. The control system being now under development for the large Soviet reactors of WWER type will also be based on the use of control computers. That part of the system concerned with controlling the reactor assembly is described in detail

  15. Basicities of Strong Bases in Water: A Computational Study

    OpenAIRE

    Kaupmees, Karl; Trummal, Aleksander; Leito, Ivo

    2014-01-01

    Aqueous pKa values of strong organic bases – DBU, TBD, MTBD, different phosphazene bases, etc – were computed with CPCM, SMD and COSMO-RS approaches. Explicit solvent molecules were not used. Direct computations and computations with reference pKa values were used. The latter were of two types: (1) reliable experimental aqueous pKa value of a reference base with structure similar to the investigated base or (2) reliable experimental pKa value in acetonitrile of the investigated base itself. ...

  16. Computer-based learning for the enhancement of breastfeeding ...

    African Journals Online (AJOL)

    In this study, computer-based learning (CBL) was explored in the context of breastfeeding training for undergraduate Dietetic students. Aim: To adapt and validate an Indian computer-based undergraduate breastfeeding training module for use by South African undergraduate Dietetic students. Methods and materials: The ...

  17. Women and Computer Based Technologies: A Feminist Perspective.

    Science.gov (United States)

    Morritt, Hope

    The use of computer based technologies by professional women in education is examined through a feminist standpoint theory in this paper. The theory is grounded in eight claims which form the basis of the conceptual framework for the study. The experiences of nine women participants with computer based technologies were categorized using three…

  18. AI tools in computer based problem solving

    Science.gov (United States)

    Beane, Arthur J.

    1988-01-01

    The use of computers to solve value oriented, deterministic, algorithmic problems, has evolved a structured life cycle model of the software process. The symbolic processing techniques used, primarily in research, for solving nondeterministic problems, and those for which an algorithmic solution is unknown, have evolved a different model, much less structured. Traditionally, the two approaches have been used completely independently. With the advent of low cost, high performance 32 bit workstations executing identical software with large minicomputers and mainframes, it became possible to begin to merge both models into a single extended model of computer problem solving. The implementation of such an extended model on a VAX family of micro/mini/mainframe systems is described. Examples in both development and deployment of applications involving a blending of AI and traditional techniques are given.

  19. Personal computer based home automation system

    OpenAIRE

    Hellmuth, George F.

    1993-01-01

    The systems engineering process is applied in the development of the preliminary design of a home automation communication protocol. The objective of the communication protocol is to provide a means for a personal computer to communicate with adapted appliances in the home. A needs analysis is used to ascertain that a need exist for a home automation system. Numerous design alternatives are suggested and evaluated to determine the best possible protocol design. Coaxial cable...

  20. DFT-Based Explanation of the Effect of Simple Anionic Ligands on the Regioselectivity of the Heck Arylation of Acrolein Acetals

    DEFF Research Database (Denmark)

    Henriksen, Signe Teuber; Tanner, David Ackland; Cacchi, Sandro

    2009-01-01

    The Heck arylation of acrolein acetal has been studied computationally and compared to the corresponding reaction with allyl ethers. The reaction can be controlled to give either cinnamaldehydes or arylpropanoic esters by addition of different coordinating anions, acetate, or chloride. The comput...... reaction conditions. The difference between the two substrate classes could be rationalized in terms of relative hydride donating power of the two substrates....

  1. Thiol-thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV-vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule.

    Science.gov (United States)

    Gökce, Halil; Öztürk, Nuri; Ceylan, Ümit; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

    2016-06-15

    In this study, the 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule (C7H6N4S) molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV-vis spectroscopies. Quantum chemical calculations have been performed to investigate the molecular structure (thione-thiol tautomerism), vibrational wavenumbers, electronic transition absorption wavelengths in DMSO solvent and vacuum, proton and carbon-13 NMR chemical shifts and HOMOs-LUMOs energies at DFT/B3LYP/6-311++G(d,p) level for all five tautomers of the title molecule. The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV-vis wavelengths are in a good agreement with experimental data. Copyright © 2016 Elsevier B.V. All rights reserved.

  2. Computer-based literature search in medical institutions in India

    Directory of Open Access Journals (Sweden)

    Kalita Jayantee

    2007-01-01

    Full Text Available Aim: To study the use of computer-based literature search and its application in clinical training and patient care as a surrogate marker of evidence-based medicine. Materials and Methods: A questionnaire comprising of questions on purpose (presentation, patient management, research, realm (site accessed, nature and frequency of search, effect, infrastructure, formal training in computer based literature search and suggestions for further improvement were sent to residents and faculty of a Postgraduate Medical Institute (PGI and a Medical College. The responses were compared amongst different subgroups of respondents. Results: Out of 300 subjects approached 194 responded; of whom 103 were from PGI and 91 from Medical College. There were 97 specialty residents, 58 super-specialty residents and 39 faculty members. Computer-based literature search was done at least once a month by 89% though there was marked variability in frequency and extent. The motivation for computer-based literature search was for presentation in 90%, research in 65% and patient management in 60.3%. The benefit of search was acknowledged in learning and teaching by 80%, research by 65% and patient care by 64.4% of respondents. Formal training in computer based literature search was received by 41% of whom 80% were residents. Residents from PGI did more frequent and more extensive computer-based literature search, which was attributed to better infrastructure and training. Conclusion: Training and infrastructure both are crucial for computer-based literature search, which may translate into evidence based medicine.

  3. A new Density Functional Theory (DFT) based method for supporting the assignment of vibrational signatures of mannan and cellulose—Analysis of palm kernel cake hydrolysis by ATR-FT-IR spectroscopy as a case study

    DEFF Research Database (Denmark)

    Barsberg, Søren Talbro; Sanadi, Anand Ramesh; Jørgensen, Henning

    2011-01-01

    Attenuated Total Reflectance (ATR) FT-IR spectroscopy gives in situ information on molecular concentration, organization and interactions in plant cell walls. We demonstrate its potential for further developments by a case study which combines ATR-FT-IR spectroscopy with a recently published DFT...... a decreasing degree of polymerization to be a plausible cause, although others may interfere. Keywords: Cellulose; Mannan; FT-IR; DFT; Molecular modelling; Palm kernel...

  4. A Computer-Based Visual Analog Scale,

    Science.gov (United States)

    1992-06-01

    34 keys on the computer keyboard or other input device. The initial position of the arrow is always in the center of the scale to prevent biasing the...3 REFERENCES 1. Gift, A.G., "Visual Analogue Scales: Measurement of Subjective Phenomena." Nursing Research, Vol. 38, pp. 286-288, 1989. 2. Ltmdberg...3. Menkes, D.B., Howard, R.C., Spears, G.F., and Cairns, E.R., "Salivary THC Following Cannabis Smoking Correlates With Subjective Intoxication and

  5. Interactive Computer-Assisted Instruction in Acid-Base Physiology for Mobile Computer Platforms

    Science.gov (United States)

    Longmuir, Kenneth J.

    2014-01-01

    In this project, the traditional lecture hall presentation of acid-base physiology in the first-year medical school curriculum was replaced by interactive, computer-assisted instruction designed primarily for the iPad and other mobile computer platforms. Three learning modules were developed, each with ~20 screens of information, on the subjects…

  6. Computer Assisted Project-Based Instruction: The Effects on Science Achievement, Computer Achievement and Portfolio Assessment

    Science.gov (United States)

    Erdogan, Yavuz; Dede, Dinçer

    2015-01-01

    The purpose of this study is to compare the effects of computer assisted project-based instruction on learners' achievement in a science and technology course, in a computer course and in portfolio development. With this aim in mind, a quasi-experimental design was used and a sample of 70 seventh grade secondary school students from Org. Esref…

  7. A Computer-Based Simulation of an Acid-Base Titration

    Science.gov (United States)

    Boblick, John M.

    1971-01-01

    Reviews the advantages of computer simulated environments for experiments, referring in particular to acid-base titrations. Includes pre-lab instructions and a sample computer printout of a student's use of an acid-base simulation. Ten references. (PR)

  8. Spin-based quantum computation in multielectron quantum dots

    OpenAIRE

    Hu, Xuedong; Sarma, S. Das

    2001-01-01

    In a quantum computer the hardware and software are intrinsically connected because the quantum Hamiltonian (or more precisely its time development) is the code that runs the computer. We demonstrate this subtle and crucial relationship by considering the example of electron-spin-based solid state quantum computer in semiconductor quantum dots. We show that multielectron quantum dots with one valence electron in the outermost shell do not behave simply as an effective single spin system unles...

  9. High Available COTS Based Computer for Space

    Science.gov (United States)

    Hartmann, J.; Magistrati, Giorgio

    2015-09-01

    The availability and reliability factors of a system are central requirements of a target application. From a simple fuel injection system used in cars up to a flight control system of an autonomous navigating spacecraft, each application defines its specific availability factor under the target application boundary conditions. Increasing quality requirements on data processing systems used in space flight applications calling for new architectures to fulfill the availability, reliability as well as the increase of the required data processing power. Contrary to the increased quality request simplification and use of COTS components to decrease costs while keeping the interface compatibility to currently used system standards are clear customer needs. Data processing system design is mostly dominated by strict fulfillment of the customer requirements and reuse of available computer systems were not always possible caused by obsolescence of EEE-Parts, insufficient IO capabilities or the fact that available data processing systems did not provide the required scalability and performance.

  10. DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

    Science.gov (United States)

    Saad, H.-E.; Musa, M.; Elhag, Ahmed

    2018-06-01

    In this paper, we study the crystal, electronic and magnetic structures of three tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe). All calculations were performed using the full-potential linear augmented plane-wave (PF-LAPW) method based on the first-principles density functional theory (DFT). For the exchange correlation potential, the generalized gradient approximation (GGA) and GGA plus on-site Coulomb parameter (GGA + U) were employed. The structural optimization reveals that the three compounds are stable in cubic structure (space group Fm-3m; tilt system a0a0a0). The band structure, density of states (DOS), charge density and spin magnetic moments were calculated and analyzed in details. By analysis the band structure and DOS, Ba2MTaO6 exhibits an insulating behavior (M = Cr, Fe) and a half-metallic (HM) nature (M = Mn). GGA + U method yields quite accurate results for the band-gap (Eg) as compared with GGA. We found that all three compounds have stable ferromagnetic (FM) ground state within GGA and GGA + U calculations. The M3+ (3d) ions contribute the majority in the total spin magnetic-moments, while, the empty T5+ (5d) ions carry very small induced magnetic moment via the M (3d)-O (2p)-Ta (5d) hybridization.

  11. An introduction to statistical computing a simulation-based approach

    CERN Document Server

    Voss, Jochen

    2014-01-01

    A comprehensive introduction to sampling-based methods in statistical computing The use of computers in mathematics and statistics has opened up a wide range of techniques for studying otherwise intractable problems.  Sampling-based simulation techniques are now an invaluable tool for exploring statistical models.  This book gives a comprehensive introduction to the exciting area of sampling-based methods. An Introduction to Statistical Computing introduces the classical topics of random number generation and Monte Carlo methods.  It also includes some advanced met

  12. Synthesis, FTIR, FT-Raman, UV-visible, ab initio and DFT studies on benzohydrazide.

    Science.gov (United States)

    Arjunan, V; Rani, T; Mythili, C V; Mohan, S

    2011-08-01

    A systematic vibrational spectroscopic assignment and analysis of benzohydrazide (BH) has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis were aided by electronic structure calculations--ab initio (RHF) and hybrid density functional methods (B3LYP and B3PW91) performed with 6-31G(d,p) and 6-311++G(d,p) basis sets. Molecular equilibrium geometries, electronic energies, IR intensities, harmonic vibrational frequencies, depolarization ratios and Raman activities have been computed. Potential energy distribution (PED) and normal mode analysis have also been performed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λ(max) were determined by time-dependent DFT (TD-DFT) method. The geometrical, thermodynamical parameters and absorption wavelengths were compared with the experimental data. The interactions of carbonyl and hydrazide groups on the benzene ring skeletal modes were investigated. Copyright © 2011 Elsevier B.V. All rights reserved.

  13. Computer-Based Self-Instructional Modules. Final Technical Report.

    Science.gov (United States)

    Weinstock, Harold

    Reported is a project involving seven chemists, six mathematicians, and six physicists in the production of computer-based, self-study modules for use in introductory college courses in chemistry, physics, and mathematics. These modules were designed to be used by students and instructors with little or no computer backgrounds, in institutions…

  14. Touch-based Brain Computer Interfaces: State of the art

    NARCIS (Netherlands)

    Erp, J.B.F. van; Brouwer, A.M.

    2014-01-01

    Brain Computer Interfaces (BCIs) rely on the user's brain activity to control equipment or computer devices. Many BCIs are based on imagined movement (called active BCIs) or the fact that brain patterns differ in reaction to relevant or attended stimuli in comparison to irrelevant or unattended

  15. Strategic Planning for Computer-Based Educational Technology.

    Science.gov (United States)

    Bozeman, William C.

    1984-01-01

    Offers educational practitioners direction for the development of a master plan for the implementation and application of computer-based educational technology by briefly examining computers in education, discussing organizational change from a theoretical perspective, and presenting an overview of the planning strategy known as the planning and…

  16. Developing Educational Computer Animation Based on Human Personality Types

    Science.gov (United States)

    Musa, Sajid; Ziatdinov, Rushan; Sozcu, Omer Faruk; Griffiths, Carol

    2015-01-01

    Computer animation in the past decade has become one of the most noticeable features of technology-based learning environments. By its definition, it refers to simulated motion pictures showing movement of drawn objects, and is often defined as the art in movement. Its educational application known as educational computer animation is considered…

  17. Computer-Based Interaction Analysis with DEGREE Revisited

    Science.gov (United States)

    Barros, B.; Verdejo, M. F.

    2016-01-01

    We review our research with "DEGREE" and analyse how our work has impacted the collaborative learning community since 2000. Our research is framed within the context of computer-based interaction analysis and the development of computer-supported collaborative learning (CSCL) tools. We identify some aspects of our work which have been…

  18. Development of Computer-Based Resources for Textile Education.

    Science.gov (United States)

    Hopkins, Teresa; Thomas, Andrew; Bailey, Mike

    1998-01-01

    Describes the production of computer-based resources for students of textiles and engineering in the United Kingdom. Highlights include funding by the Teaching and Learning Technology Programme (TLTP), courseware author/subject expert interaction, usage test and evaluation, authoring software, graphics, computer-aided design simulation, self-test…

  19. Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

    Science.gov (United States)

    Aarons, Jolyon; Skylaris, Chris-Kriton

    2018-02-01

    Density Functional Theory (DFT) calculations with computational effort which increases linearly with the number of atoms (linear-scaling DFT) have been successfully developed for insulators, taking advantage of the exponential decay of the one-particle density matrix. For metallic systems, the density matrix is also expected to decay exponentially at finite electronic temperature and linear-scaling DFT methods should be possible by taking advantage of this decay. Here we present a method for DFT calculations at finite electronic temperature for metallic systems which is effectively linear-scaling (O(N)). Our method generates the elements of the one-particle density matrix and also finds the required chemical potential and electronic entropy using polynomial expansions. A fixed expansion length is always employed to generate the density matrix, without any loss in accuracy by the application of a high electronic temperature followed by successive steps of temperature reduction until the desired (low) temperature density matrix is obtained. We have implemented this method in the ONETEP linear-scaling (for insulators) DFT code which employs local orbitals that are optimised in situ. By making use of the sparse matrix machinery of ONETEP, our method exploits the sparsity of Hamiltonian and density matrices to perform calculations on metallic systems with computational cost that increases asymptotically linearly with the number of atoms. We demonstrate the linear-scaling computational cost of our method with calculation times on palladium nanoparticles with up to ˜13 000 atoms.

  20. Milestones Toward Majorana-Based Quantum Computing

    Directory of Open Access Journals (Sweden)

    David Aasen

    2016-08-01

    Full Text Available We introduce a scheme for preparation, manipulation, and read out of Majorana zero modes in semiconducting wires with mesoscopic superconducting islands. Our approach synthesizes recent advances in materials growth with tools commonly used in quantum-dot experiments, including gate control of tunnel barriers and Coulomb effects, charge sensing, and charge pumping. We outline a sequence of milestones interpolating between zero-mode detection and quantum computing that includes (1 detection of fusion rules for non-Abelian anyons using either proximal charge sensors or pumped current, (2 validation of a prototype topological qubit, and (3 demonstration of non-Abelian statistics by braiding in a branched geometry. The first two milestones require only a single wire with two islands, and additionally enable sensitive measurements of the system’s excitation gap, quasiparticle poisoning rates, residual Majorana zero-mode splittings, and topological-qubit coherence times. These pre-braiding experiments can be adapted to other manipulation and read out schemes as well.

  1. Computer Aided Design Parameters for Forward Basing

    Science.gov (United States)

    1988-12-01

    This is a professional drawing package, 19 capable of the manipulation required for this project. With the AutoLISP programming language (a variation on...Table 2). 0 25 Data Conversion Package II GWN System’s Digital Terrain Modeling (DTM) package was used. This AutoLISP -based third party software is...Base Module of GWN System’s GWN- DTM software. A simple AutoLISP conversion program (TA2DXF, TA2DXB) within the software converts the TA2 format into an

  2. ABINIT: Plane-Wave-Based Density-Functional Theory on High Performance Computers

    Science.gov (United States)

    Torrent, Marc

    2014-03-01

    For several years, a continuous effort has been produced to adapt electronic structure codes based on Density-Functional Theory to the future computing architectures. Among these codes, ABINIT is based on a plane-wave description of the wave functions which allows to treat systems of any kind. Porting such a code on petascale architectures pose difficulties related to the many-body nature of the DFT equations. To improve the performances of ABINIT - especially for what concerns standard LDA/GGA ground-state and response-function calculations - several strategies have been followed: A full multi-level parallelisation MPI scheme has been implemented, exploiting all possible levels and distributing both computation and memory. It allows to increase the number of distributed processes and could not be achieved without a strong restructuring of the code. The core algorithm used to solve the eigen problem (``Locally Optimal Blocked Congugate Gradient''), a Blocked-Davidson-like algorithm, is based on a distribution of processes combining plane-waves and bands. In addition to the distributed memory parallelization, a full hybrid scheme has been implemented, using standard shared-memory directives (openMP/openACC) or porting some comsuming code sections to Graphics Processing Units (GPU). As no simple performance model exists, the complexity of use has been increased; the code efficiency strongly depends on the distribution of processes among the numerous levels. ABINIT is able to predict the performances of several process distributions and automatically choose the most favourable one. On the other hand, a big effort has been carried out to analyse the performances of the code on petascale architectures, showing which sections of codes have to be improved; they all are related to Matrix Algebra (diagonalisation, orthogonalisation). The different strategies employed to improve the code scalability will be described. They are based on an exploration of new diagonalization

  3. Self-guaranteed measurement-based quantum computation

    Science.gov (United States)

    Hayashi, Masahito; Hajdušek, Michal

    2018-05-01

    In order to guarantee the output of a quantum computation, we usually assume that the component devices are trusted. However, when the total computation process is large, it is not easy to guarantee the whole system when we have scaling effects, unexpected noise, or unaccounted for correlations between several subsystems. If we do not trust the measurement basis or the prepared entangled state, we do need to be worried about such uncertainties. To this end, we propose a self-guaranteed protocol for verification of quantum computation under the scheme of measurement-based quantum computation where no prior-trusted devices (measurement basis or entangled state) are needed. The approach we present enables the implementation of verifiable quantum computation using the measurement-based model in the context of a particular instance of delegated quantum computation where the server prepares the initial computational resource and sends it to the client, who drives the computation by single-qubit measurements. Applying self-testing procedures, we are able to verify the initial resource as well as the operation of the quantum devices and hence the computation itself. The overhead of our protocol scales with the size of the initial resource state to the power of 4 times the natural logarithm of the initial state's size.

  4. All-optical reservoir computer based on saturation of absorption.

    Science.gov (United States)

    Dejonckheere, Antoine; Duport, François; Smerieri, Anteo; Fang, Li; Oudar, Jean-Louis; Haelterman, Marc; Massar, Serge

    2014-05-05

    Reservoir computing is a new bio-inspired computation paradigm. It exploits a dynamical system driven by a time-dependent input to carry out computation. For efficient information processing, only a few parameters of the reservoir needs to be tuned, which makes it a promising framework for hardware implementation. Recently, electronic, opto-electronic and all-optical experimental reservoir computers were reported. In those implementations, the nonlinear response of the reservoir is provided by active devices such as optoelectronic modulators or optical amplifiers. By contrast, we propose here the first reservoir computer based on a fully passive nonlinearity, namely the saturable absorption of a semiconductor mirror. Our experimental setup constitutes an important step towards the development of ultrafast low-consumption analog computers.

  5. Field microcomputerized multichannel γ ray spectrometer based on notebook computer

    International Nuclear Information System (INIS)

    Jia Wenyi; Wei Biao; Zhou Rongsheng; Li Guodong; Tang Hong

    1996-01-01

    Currently, field γ ray spectrometry can not rapidly measure γ ray full spectrum, so a field microcomputerized multichannel γ ray spectrometer based on notebook computer is described, and the γ ray full spectrum can be rapidly measured in the field

  6. Big data mining analysis method based on cloud computing

    Science.gov (United States)

    Cai, Qing Qiu; Cui, Hong Gang; Tang, Hao

    2017-08-01

    Information explosion era, large data super-large, discrete and non-(semi) structured features have gone far beyond the traditional data management can carry the scope of the way. With the arrival of the cloud computing era, cloud computing provides a new technical way to analyze the massive data mining, which can effectively solve the problem that the traditional data mining method cannot adapt to massive data mining. This paper introduces the meaning and characteristics of cloud computing, analyzes the advantages of using cloud computing technology to realize data mining, designs the mining algorithm of association rules based on MapReduce parallel processing architecture, and carries out the experimental verification. The algorithm of parallel association rule mining based on cloud computing platform can greatly improve the execution speed of data mining.

  7. An overview of computer-based natural language processing

    Science.gov (United States)

    Gevarter, W. B.

    1983-01-01

    Computer based Natural Language Processing (NLP) is the key to enabling humans and their computer based creations to interact with machines in natural language (like English, Japanese, German, etc., in contrast to formal computer languages). The doors that such an achievement can open have made this a major research area in Artificial Intelligence and Computational Linguistics. Commercial natural language interfaces to computers have recently entered the market and future looks bright for other applications as well. This report reviews the basic approaches to such systems, the techniques utilized, applications, the state of the art of the technology, issues and research requirements, the major participants and finally, future trends and expectations. It is anticipated that this report will prove useful to engineering and research managers, potential users, and others who will be affected by this field as it unfolds.

  8. Crystal structures, DFT calculations, and Hirshfeld surface analyses of two new copper(II) and nickel(II) Schiff base complexes derived from meso-1,2-diphenyl-1,2-ethylenediamine

    Science.gov (United States)

    Seifikar Ghomi, Leila; Behzad, Mahdi; Tarahhomi, Atekeh; Arab, Ali

    2017-12-01

    Two new Ni(II) and Cu(II) complexes of a tetradentate Schiff base ligand (1 and 2, respectively), derived from the condensation of meso-1,2-diphenyl-1,2-ethylenediamine with 2-hydroxy-6-methoxy benzaldehyde, were synthesized and characterized by IR, UV-Vis, 1H NMR spectroscopy, and X-Ray crystallography. The central metal ions in both complexes are coordinated via the N2O2 coordination sphere of the ligand with square-planar geometry. DFT results revealed that the Msbnd N and Msbnd O interactions (M = Ni, Cu) are weaker than the typical covalent single bond indicating that ionic and electrostatic interactions are dominated in Msbnd N and Msbnd O bonds. Hirshfeld surface (HS) analyses of the studied structures 1 and 2 have been performed. The study using 3D HSs and 2D fingerprint plots (FPs) highlighted the dominant contacts H⋯H, C⋯H/H⋯C and O⋯H/H⋯O in both structures, and H⋯Cl in 2. The molecular assemblies held by C⋯O/O⋯C (in 1) and C⋯C (in 1 and 2) type dipole-dipole interactions are also found in the crystal packing contributing towards stability. The significant contributions arising from the mentioned interactions in crystal packing are also revealed from the Hirshfeld surface FPs showing a major contribution to total HS area for the H⋯H contacts for both structures.

  9. Graphics processing unit based computation for NDE applications

    Science.gov (United States)

    Nahas, C. A.; Rajagopal, Prabhu; Balasubramaniam, Krishnan; Krishnamurthy, C. V.

    2012-05-01

    Advances in parallel processing in recent years are helping to improve the cost of numerical simulation. Breakthroughs in Graphical Processing Unit (GPU) based computation now offer the prospect of further drastic improvements. The introduction of 'compute unified device architecture' (CUDA) by NVIDIA (the global technology company based in Santa Clara, California, USA) has made programming GPUs for general purpose computing accessible to the average programmer. Here we use CUDA to develop parallel finite difference schemes as applicable to two problems of interest to NDE community, namely heat diffusion and elastic wave propagation. The implementations are for two-dimensions. Performance improvement of the GPU implementation against serial CPU implementation is then discussed.

  10. Modeling soft factors in computer-based wargames

    Science.gov (United States)

    Alexander, Steven M.; Ross, David O.; Vinarskai, Jonathan S.; Farr, Steven D.

    2002-07-01

    Computer-based wargames have seen much improvement in recent years due to rapid increases in computing power. Because these games have been developed for the entertainment industry, most of these advances have centered on the graphics, sound, and user interfaces integrated into these wargames with less attention paid to the game's fidelity. However, for a wargame to be useful to the military, it must closely approximate as many of the elements of war as possible. Among the elements that are typically not modeled or are poorly modeled in nearly all military computer-based wargames are systematic effects, command and control, intelligence, morale, training, and other human and political factors. These aspects of war, with the possible exception of systematic effects, are individually modeled quite well in many board-based commercial wargames. The work described in this paper focuses on incorporating these elements from the board-based games into a computer-based wargame. This paper will also address the modeling and simulation of the systemic paralysis of an adversary that is implied by the concept of Effects Based Operations (EBO). Combining the fidelity of current commercial board wargames with the speed, ease of use, and advanced visualization of the computer can significantly improve the effectiveness of military decision making and education. Once in place, the process of converting board wargames concepts to computer wargames will allow the infusion of soft factors into military training and planning.

  11. Safeguards instrumentation: a computer-based catalog

    International Nuclear Information System (INIS)

    Fishbone, L.G.; Keisch, B.

    1981-08-01

    The information contained in this catalog is needed to provide a data base for safeguards studies and to help establish criteria and procedures for international safeguards for nuclear materials and facilities. The catalog primarily presents information on new safeguards equipment. It also describes entire safeguards systems for certain facilities, but it does not describe the inspection procedures. Because IAEA safeguards do not include physical security, devices for physical protection (as opposed to containment and surveillance) are not included. An attempt has been made to list capital costs, annual maintenance costs, replacement costs, and useful lifetime for the equipment. For equipment which is commercially available, representative sources have been listed whenever available

  12. Safeguards instrumentation: a computer-based catalog

    Energy Technology Data Exchange (ETDEWEB)

    Fishbone, L.G.; Keisch, B.

    1981-08-01

    The information contained in this catalog is needed to provide a data base for safeguards studies and to help establish criteria and procedures for international safeguards for nuclear materials and facilities. The catalog primarily presents information on new safeguards equipment. It also describes entire safeguards systems for certain facilities, but it does not describe the inspection procedures. Because IAEA safeguards do not include physical security, devices for physical protection (as opposed to containment and surveillance) are not included. An attempt has been made to list capital costs, annual maintenance costs, replacement costs, and useful lifetime for the equipment. For equipment which is commercially available, representative sources have been listed whenever available.

  13. Development of tight-binding based GW algorithm and its computational implementation for graphene

    Energy Technology Data Exchange (ETDEWEB)

    Majidi, Muhammad Aziz [Departemen Fisika, FMIPA, Universitas Indonesia, Kampus UI Depok (Indonesia); NUSNNI-NanoCore, Department of Physics, National University of Singapore (NUS), Singapore 117576 (Singapore); Singapore Synchrotron Light Source (SSLS), National University of Singapore (NUS), 5 Research Link, Singapore 117603 (Singapore); Naradipa, Muhammad Avicenna, E-mail: muhammad.avicenna11@ui.ac.id; Phan, Wileam Yonatan; Syahroni, Ahmad [Departemen Fisika, FMIPA, Universitas Indonesia, Kampus UI Depok (Indonesia); Rusydi, Andrivo [NUSNNI-NanoCore, Department of Physics, National University of Singapore (NUS), Singapore 117576 (Singapore); Singapore Synchrotron Light Source (SSLS), National University of Singapore (NUS), 5 Research Link, Singapore 117603 (Singapore)

    2016-04-19

    Graphene has been a hot subject of research in the last decade as it holds a promise for various applications. One interesting issue is whether or not graphene should be classified into a strongly or weakly correlated system, as the optical properties may change upon several factors, such as the substrate, voltage bias, adatoms, etc. As the Coulomb repulsive interactions among electrons can generate the correlation effects that may modify the single-particle spectra (density of states) and the two-particle spectra (optical conductivity) of graphene, we aim to explore such interactions in this study. The understanding of such correlation effects is important because eventually they play an important role in inducing the effective attractive interactions between electrons and holes that bind them into excitons. We do this study theoretically by developing a GW method implemented on the basis of the tight-binding (TB) model Hamiltonian. Unlike the well-known GW method developed within density functional theory (DFT) framework, our TB-based GW implementation may serve as an alternative technique suitable for systems which Hamiltonian is to be constructed through a tight-binding based or similar models. This study includes theoretical formulation of the Green’s function G, the renormalized interaction function W from random phase approximation (RPA), and the corresponding self energy derived from Feynman diagrams, as well as the development of the algorithm to compute those quantities. As an evaluation of the method, we perform calculations of the density of states and the optical conductivity of graphene, and analyze the results.

  14. Development of tight-binding based GW algorithm and its computational implementation for graphene

    International Nuclear Information System (INIS)

    Majidi, Muhammad Aziz; Naradipa, Muhammad Avicenna; Phan, Wileam Yonatan; Syahroni, Ahmad; Rusydi, Andrivo

    2016-01-01

    Graphene has been a hot subject of research in the last decade as it holds a promise for various applications. One interesting issue is whether or not graphene should be classified into a strongly or weakly correlated system, as the optical properties may change upon several factors, such as the substrate, voltage bias, adatoms, etc. As the Coulomb repulsive interactions among electrons can generate the correlation effects that may modify the single-particle spectra (density of states) and the two-particle spectra (optical conductivity) of graphene, we aim to explore such interactions in this study. The understanding of such correlation effects is important because eventually they play an important role in inducing the effective attractive interactions between electrons and holes that bind them into excitons. We do this study theoretically by developing a GW method implemented on the basis of the tight-binding (TB) model Hamiltonian. Unlike the well-known GW method developed within density functional theory (DFT) framework, our TB-based GW implementation may serve as an alternative technique suitable for systems which Hamiltonian is to be constructed through a tight-binding based or similar models. This study includes theoretical formulation of the Green’s function G, the renormalized interaction function W from random phase approximation (RPA), and the corresponding self energy derived from Feynman diagrams, as well as the development of the algorithm to compute those quantities. As an evaluation of the method, we perform calculations of the density of states and the optical conductivity of graphene, and analyze the results.

  15. Novel Schemes for Measurement-Based Quantum Computation

    International Nuclear Information System (INIS)

    Gross, D.; Eisert, J.

    2007-01-01

    We establish a framework which allows one to construct novel schemes for measurement-based quantum computation. The technique develops tools from many-body physics--based on finitely correlated or projected entangled pair states--to go beyond the cluster-state based one-way computer. We identify resource states radically different from the cluster state, in that they exhibit nonvanishing correlations, can be prepared using nonmaximally entangling gates, or have very different local entanglement properties. In the computational models, randomness is compensated in a different manner. It is shown that there exist resource states which are locally arbitrarily close to a pure state. We comment on the possibility of tailoring computational models to specific physical systems

  16. Novel schemes for measurement-based quantum computation.

    Science.gov (United States)

    Gross, D; Eisert, J

    2007-06-01

    We establish a framework which allows one to construct novel schemes for measurement-based quantum computation. The technique develops tools from many-body physics-based on finitely correlated or projected entangled pair states-to go beyond the cluster-state based one-way computer. We identify resource states radically different from the cluster state, in that they exhibit nonvanishing correlations, can be prepared using nonmaximally entangling gates, or have very different local entanglement properties. In the computational models, randomness is compensated in a different manner. It is shown that there exist resource states which are locally arbitrarily close to a pure state. We comment on the possibility of tailoring computational models to specific physical systems.

  17. Towards a fullerene-based quantum computer

    International Nuclear Information System (INIS)

    Benjamin, Simon C; Ardavan, Arzhang; Briggs, G Andrew D; Britz, David A; Gunlycke, Daniel; Jefferson, John; Jones, Mark A G; Leigh, David F; Lovett, Brendon W; Khlobystov, Andrei N; Lyon, S A; Morton, John J L; Porfyrakis, Kyriakos; Sambrook, Mark R; Tyryshkin, Alexei M

    2006-01-01

    Molecular structures appear to be natural candidates for a quantum technology: individual atoms can support quantum superpositions for long periods, and such atoms can in principle be embedded in a permanent molecular scaffolding to form an array. This would be true nanotechnology, with dimensions of order of a nanometre. However, the challenges of realizing such a vision are immense. One must identify a suitable elementary unit and demonstrate its merits for qubit storage and manipulation, including input/output. These units must then be formed into large arrays corresponding to an functional quantum architecture, including a mechanism for gate operations. Here we report our efforts, both experimental and theoretical, to create such a technology based on endohedral fullerenes or 'buckyballs'. We describe our successes with respect to these criteria, along with the obstacles we are currently facing and the questions that remain to be addressed

  18. Reheating breakfast: Age and multitasking on a computer-based and a non-computer-based task

    OpenAIRE

    Feinkohl, I.; Cress, U.; Kimmerle, J.

    2016-01-01

    Computer-based assessments are popular means to measure individual differences, including age differences, in cognitive ability, but are rarely tested for the extent to which they correspond to more realistic behavior. In the present study, we explored the extent to which performance on an existing computer-based task of multitasking ('cooking breakfast') may be generalizable by comparing it with a newly developed version of the same task that required interaction with physical objects. Twent...

  19. Soil Erosion Estimation Using Grid-based Computation

    Directory of Open Access Journals (Sweden)

    Josef Vlasák

    2005-06-01

    Full Text Available Soil erosion estimation is an important part of a land consolidation process. Universal soil loss equation (USLE was presented by Wischmeier and Smith. USLE computation uses several factors, namely R – rainfall factor, K – soil erodability, L – slope length factor, S – slope gradient factor, C – cropping management factor, and P – erosion control management factor. L and S factors are usually combined to one LS factor – Topographic factor. The single factors are determined from several sources, such as DTM (Digital Terrain Model, BPEJ – soil type map, aerial and satellite images, etc. A conventional approach to the USLE computation, which is widely used in the Czech Republic, is based on the selection of characteristic profiles for which all above-mentioned factors must be determined. The result (G – annual soil loss of such computation is then applied for a whole area (slope of interest. Another approach to the USLE computation uses grids as a main data-structure. A prerequisite for a grid-based USLE computation is that each of the above-mentioned factors exists as a separate grid layer. The crucial step in this computation is a selection of appropriate grid resolution (grid cell size. A large cell size can cause an undesirable precision degradation. Too small cell size can noticeably slow down the whole computation. Provided that the cell size is derived from the source’s precision, the appropriate cell size for the Czech Republic varies from 30m to 50m. In some cases, especially when new surveying was done, grid computations can be performed with higher accuracy, i.e. with a smaller grid cell size. In such case, we have proposed a new method using the two-step computation. The first step computation uses a bigger cell size and is designed to identify higher erosion spots. The second step then uses a smaller cell size but it make the computation only the area identified in the previous step. This decomposition allows a

  20. COMPUTING

    CERN Multimedia

    M. Kasemann

    Overview During the past three months activities were focused on data operations, testing and re-enforcing shift and operational procedures for data production and transfer, MC production and on user support. Planning of the computing resources in view of the new LHC calendar in ongoing. Two new task forces were created for supporting the integration work: Site Commissioning, which develops tools helping distributed sites to monitor job and data workflows, and Analysis Support, collecting the user experience and feedback during analysis activities and developing tools to increase efficiency. The development plan for DMWM for 2009/2011 was developed at the beginning of the year, based on the requirements from the Physics, Computing and Offline groups (see Offline section). The Computing management meeting at FermiLab on February 19th and 20th was an excellent opportunity discussing the impact and for addressing issues and solutions to the main challenges facing CMS computing. The lack of manpower is particul...

  1. Multi-scale multi-physics computational chemistry simulation based on ultra-accelerated quantum chemical molecular dynamics method for structural materials in boiling water reactor

    International Nuclear Information System (INIS)

    Miyamoto, Akira; Sato, Etsuko; Sato, Ryo; Inaba, Kenji; Hatakeyama, Nozomu

    2014-01-01

    In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computational chemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computational chemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computational chemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computational chemistry simulation based on the UA-QCMD method for

  2. Computational aeroelasticity using a pressure-based solver

    Science.gov (United States)

    Kamakoti, Ramji

    A computational methodology for performing fluid-structure interaction computations for three-dimensional elastic wing geometries is presented. The flow solver used is based on an unsteady Reynolds-Averaged Navier-Stokes (RANS) model. A well validated k-ε turbulence model with wall function treatment for near wall region was used to perform turbulent flow calculations. Relative merits of alternative flow solvers were investigated. The predictor-corrector-based Pressure Implicit Splitting of Operators (PISO) algorithm was found to be computationally economic for unsteady flow computations. Wing structure was modeled using Bernoulli-Euler beam theory. A fully implicit time-marching scheme (using the Newmark integration method) was used to integrate the equations of motion for structure. Bilinear interpolation and linear extrapolation techniques were used to transfer necessary information between fluid and structure solvers. Geometry deformation was accounted for by using a moving boundary module. The moving grid capability was based on a master/slave concept and transfinite interpolation techniques. Since computations were performed on a moving mesh system, the geometric conservation law must be preserved. This is achieved by appropriately evaluating the Jacobian values associated with each cell. Accurate computation of contravariant velocities for unsteady flows using the momentum interpolation method on collocated, curvilinear grids was also addressed. Flutter computations were performed for the AGARD 445.6 wing at subsonic, transonic and supersonic Mach numbers. Unsteady computations were performed at various dynamic pressures to predict the flutter boundary. Results showed favorable agreement of experiment and previous numerical results. The computational methodology exhibited capabilities to predict both qualitative and quantitative features of aeroelasticity.

  3. Fog computing job scheduling optimization based on bees swarm

    Science.gov (United States)

    Bitam, Salim; Zeadally, Sherali; Mellouk, Abdelhamid

    2018-04-01

    Fog computing is a new computing architecture, composed of a set of near-user edge devices called fog nodes, which collaborate together in order to perform computational services such as running applications, storing an important amount of data, and transmitting messages. Fog computing extends cloud computing by deploying digital resources at the premise of mobile users. In this new paradigm, management and operating functions, such as job scheduling aim at providing high-performance, cost-effective services requested by mobile users and executed by fog nodes. We propose a new bio-inspired optimization approach called Bees Life Algorithm (BLA) aimed at addressing the job scheduling problem in the fog computing environment. Our proposed approach is based on the optimized distribution of a set of tasks among all the fog computing nodes. The objective is to find an optimal tradeoff between CPU execution time and allocated memory required by fog computing services established by mobile users. Our empirical performance evaluation results demonstrate that the proposal outperforms the traditional particle swarm optimization and genetic algorithm in terms of CPU execution time and allocated memory.

  4. Spintronic Circuits: The Building Blocks of Spin-Based Computation

    Directory of Open Access Journals (Sweden)

    Roshan Warman

    2016-10-01

    Full Text Available In the most general situation, binary computation is implemented by means of microscopic logical gates known as transistors. According to Moore’s Law, the size of transistors will half every two years, and as these transistors reach their fundamental size limit, the quantum effects of the electrons passing through the transistors will be observed. Due to the inherent randomness of these quantum fluctuations, the basic binary logic will become uncontrollable. This project describes the basic principle governing quantum spin-based computing devices, which may provide an alternative to the conventional solid-state computing devices and circumvent the technological limitations of the current implementation of binary logic.

  5. Nanophotonic quantum computer based on atomic quantum transistor

    International Nuclear Information System (INIS)

    Andrianov, S N; Moiseev, S A

    2015-01-01

    We propose a scheme of a quantum computer based on nanophotonic elements: two buses in the form of nanowaveguide resonators, two nanosized units of multiatom multiqubit quantum memory and a set of nanoprocessors in the form of photonic quantum transistors, each containing a pair of nanowaveguide ring resonators coupled via a quantum dot. The operation modes of nanoprocessor photonic quantum transistors are theoretically studied and the execution of main logical operations by means of them is demonstrated. We also discuss the prospects of the proposed nanophotonic quantum computer for operating in high-speed optical fibre networks. (quantum computations)

  6. Morphing-Based Shape Optimization in Computational Fluid Dynamics

    Science.gov (United States)

    Rousseau, Yannick; Men'Shov, Igor; Nakamura, Yoshiaki

    In this paper, a Morphing-based Shape Optimization (MbSO) technique is presented for solving Optimum-Shape Design (OSD) problems in Computational Fluid Dynamics (CFD). The proposed method couples Free-Form Deformation (FFD) and Evolutionary Computation, and, as its name suggests, relies on the morphing of shape and computational domain, rather than direct shape parameterization. Advantages of the FFD approach compared to traditional parameterization are first discussed. Then, examples of shape and grid deformations by FFD are presented. Finally, the MbSO approach is illustrated and applied through an example: the design of an airfoil for a future Mars exploration airplane.

  7. Nanophotonic quantum computer based on atomic quantum transistor

    Energy Technology Data Exchange (ETDEWEB)

    Andrianov, S N [Institute of Advanced Research, Academy of Sciences of the Republic of Tatarstan, Kazan (Russian Federation); Moiseev, S A [Kazan E. K. Zavoisky Physical-Technical Institute, Kazan Scientific Center, Russian Academy of Sciences, Kazan (Russian Federation)

    2015-10-31

    We propose a scheme of a quantum computer based on nanophotonic elements: two buses in the form of nanowaveguide resonators, two nanosized units of multiatom multiqubit quantum memory and a set of nanoprocessors in the form of photonic quantum transistors, each containing a pair of nanowaveguide ring resonators coupled via a quantum dot. The operation modes of nanoprocessor photonic quantum transistors are theoretically studied and the execution of main logical operations by means of them is demonstrated. We also discuss the prospects of the proposed nanophotonic quantum computer for operating in high-speed optical fibre networks. (quantum computations)

  8. ISAT promises fail-safe computer-based reactor protection

    International Nuclear Information System (INIS)

    Anon.

    1989-01-01

    AEA Technology's ISAT system is a multiplexed microprocessor-based reactor protection system which has very extensive self-monitoring capabilities and is inherently fail safe. It provides a way of addressing software reliability problems that have tended to hamper widespread introduction of computer-based reactor protection. (author)

  9. Computer-Aided Test Flow in Core-Based Design

    NARCIS (Netherlands)

    Zivkovic, V.; Tangelder, R.J.W.T.; Kerkhoff, Hans G.

    2000-01-01

    This paper copes with the test-pattern generation and fault coverage determination in the core based design. The basic core-test strategy that one has to apply in the core-based design is stated in this work. A Computer-Aided Test (CAT) flow is proposed resulting in accurate fault coverage of

  10. Evolution of a Computer-Based Testing Laboratory

    Science.gov (United States)

    Moskal, Patrick; Caldwell, Richard; Ellis, Taylor

    2009-01-01

    In 2003, faced with increasing growth in technology-based and large-enrollment courses, the College of Business Administration at the University of Central Florida opened a computer-based testing lab to facilitate administration of course examinations. Patrick Moskal, Richard Caldwell, and Taylor Ellis describe the development and evolution of the…

  11. On computation of Groebner bases for linear difference systems

    Energy Technology Data Exchange (ETDEWEB)

    Gerdt, Vladimir P. [Laboratory of Information Technologies, Joint Institute for Nuclear Research, 141980 Dubna (Russian Federation)]. E-mail: gerdt@jinr.ru

    2006-04-01

    In this paper, we present an algorithm for computing Groebner bases of linear ideals in a difference polynomial ring over a ground difference field. The input difference polynomials generating the ideal are also assumed to be linear. The algorithm is an adaptation to difference ideals of our polynomial algorithm based on Janet-like reductions.

  12. On computation of Groebner bases for linear difference systems

    International Nuclear Information System (INIS)

    Gerdt, Vladimir P.

    2006-01-01

    In this paper, we present an algorithm for computing Groebner bases of linear ideals in a difference polynomial ring over a ground difference field. The input difference polynomials generating the ideal are also assumed to be linear. The algorithm is an adaptation to difference ideals of our polynomial algorithm based on Janet-like reductions

  13. Issues in Text Design and Layout for Computer Based Communications.

    Science.gov (United States)

    Andresen, Lee W.

    1991-01-01

    Discussion of computer-based communications (CBC) focuses on issues involved with screen design and layout for electronic text, based on experiences with electronic messaging, conferencing, and publishing within the Australian Open Learning Information Network (AOLIN). Recommendations for research on design and layout for printed text are also…

  14. Data Mining Based on Cloud-Computing Technology

    Directory of Open Access Journals (Sweden)

    Ren Ying

    2016-01-01

    Full Text Available There are performance bottlenecks and scalability problems when traditional data-mining system is used in cloud computing. In this paper, we present a data-mining platform based on cloud computing. Compared with a traditional data mining system, this platform is highly scalable, has massive data processing capacities, is service-oriented, and has low hardware cost. This platform can support the design and applications of a wide range of distributed data-mining systems.

  15. Computer-Based Simulation Games in Public Administration Education

    OpenAIRE

    Kutergina Evgeniia

    2017-01-01

    Computer simulation, an active learning technique, is now one of the advanced pedagogical technologies. Th e use of simulation games in the educational process allows students to gain a firsthand understanding of the processes of real life. Public- administration, public-policy and political-science courses increasingly adopt simulation games in universities worldwide. Besides person-to-person simulation games, there are computer-based simulations in public-administration education. Currently...

  16. Development of a computer writing system based on EOG

    OpenAIRE

    López, A.; Ferrero, F.; Yangüela, D.; Álvarez, C.; Postolache, O.

    2017-01-01

    WOS:000407517600044 (Nº de Acesso Web of Science) The development of a novel computer writing system based on eye movements is introduced herein. A system of these characteristics requires the consideration of three subsystems: (1) A hardware device for the acquisition and transmission of the signals generated by eye movement to the computer; (2) A software application that allows, among other functions, data processing in order to minimize noise and classify signals; and (3) A graphical i...

  17. Solid-State Quantum Computer Based on Scanning Tunneling Microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Berman, G. P.; Brown, G. W.; Hawley, M. E.; Tsifrinovich, V. I.

    2001-08-27

    We propose a solid-state nuclear-spin quantum computer based on application of scanning tunneling microscopy (STM) and well-developed silicon technology. It requires the measurement of tunneling-current modulation caused by the Larmor precession of a single electron spin. Our envisioned STM quantum computer would operate at the high magnetic field ({approx}10 T) and at low temperature {approx}1 K .

  18. Solid-State Quantum Computer Based on Scanning Tunneling Microscopy

    International Nuclear Information System (INIS)

    Berman, G. P.; Brown, G. W.; Hawley, M. E.; Tsifrinovich, V. I.

    2001-01-01

    We propose a solid-state nuclear-spin quantum computer based on application of scanning tunneling microscopy (STM) and well-developed silicon technology. It requires the measurement of tunneling-current modulation caused by the Larmor precession of a single electron spin. Our envisioned STM quantum computer would operate at the high magnetic field (∼10 T) and at low temperature ∼1 K

  19. Cluster-based localization and tracking in ubiquitous computing systems

    CERN Document Server

    Martínez-de Dios, José Ramiro; Torres-González, Arturo; Ollero, Anibal

    2017-01-01

    Localization and tracking are key functionalities in ubiquitous computing systems and techniques. In recent years a very high variety of approaches, sensors and techniques for indoor and GPS-denied environments have been developed. This book briefly summarizes the current state of the art in localization and tracking in ubiquitous computing systems focusing on cluster-based schemes. Additionally, existing techniques for measurement integration, node inclusion/exclusion and cluster head selection are also described in this book.

  20. A DFT-based comparative equilibrium study of thermal dehydration and hydrolysis of CaCl2 hydrates and MgCl2 hydrates for seasonal heat storage

    NARCIS (Netherlands)

    Pathak, A.D.; Gaastra-Nedea, S.V.; Zondag, H.A.; Rindt, C.C.M.; Smeulders, D.M.J.

    2016-01-01

    Salt hydrates store solar energy in chemical form via a reversible dehydration–hydration reaction. However, as a side reaction to dehydration, hydrolysis (HCl formation) may occur in chloride based salt hydrates (specially in MgCl2 hydrates), affecting the durability of the storage system. The

  1. Silicon CMOS architecture for a spin-based quantum computer.

    Science.gov (United States)

    Veldhorst, M; Eenink, H G J; Yang, C H; Dzurak, A S

    2017-12-15

    Recent advances in quantum error correction codes for fault-tolerant quantum computing and physical realizations of high-fidelity qubits in multiple platforms give promise for the construction of a quantum computer based on millions of interacting qubits. However, the classical-quantum interface remains a nascent field of exploration. Here, we propose an architecture for a silicon-based quantum computer processor based on complementary metal-oxide-semiconductor (CMOS) technology. We show how a transistor-based control circuit together with charge-storage electrodes can be used to operate a dense and scalable two-dimensional qubit system. The qubits are defined by the spin state of a single electron confined in quantum dots, coupled via exchange interactions, controlled using a microwave cavity, and measured via gate-based dispersive readout. We implement a spin qubit surface code, showing the prospects for universal quantum computation. We discuss the challenges and focus areas that need to be addressed, providing a path for large-scale quantum computing.

  2. DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting.

    Science.gov (United States)

    Bedoya-Martínez, Natalia; Schrode, Benedikt; Jones, Andrew O F; Salzillo, Tommaso; Ruzié, Christian; Demitri, Nicola; Geerts, Yves H; Venuti, Elisabetta; Della Valle, Raffaele Guido; Zojer, Egbert; Resel, Roland

    2017-08-03

    A combined experimental and theoretical approach, consisting of lattice phonon Raman spectroscopy and density functional theory (DFT) calculations, is proposed as a tool for lattice dynamics characterization and polymorph phase identification. To illustrate the reliability of the method, the lattice phonon Raman spectra of two polymorphs of the molecule 2,7-dioctyloxy[1]benzothieno[3,2-b]benzothiophene are investigated. We show that DFT calculations of the lattice vibrations based on the known crystal structures, including many-body dispersion van der Waals (MBD-vdW) corrections, predict experimental data within an accuracy of ≪5 cm -1 (≪0.6 meV). Due to the high accuracy of the simulations, they can be used to unambiguously identify different polymorphs and to characterize the nature of the lattice vibrations and their relationship to the structural properties. More generally, this work implies that DFT-MBD-vdW is a promising method to describe also other physical properties that depend on lattice dynamics like charge transport.

  3. A DFT based analysis of adsorption of Hg2+ ion on chitosan monomer and its citralidene and salicylidene derivatives: Prior to the removal of Hg toxicity.

    Science.gov (United States)

    Hassan, Basila; Rajan, Vijisha K; Mujeeb, V M Abdul; K, Muraleedharan

    2017-06-01

    A Density functional theory based study of adsorption of the toxic metal Hg (II) ion by chitosan monomer and two of its derivatives; citralidene and salicylidene chitosan, has been performed. The effect of structural features on the stability of studied complexes has been analyzed by using Gaussian03 software package. All the possible conformations of these adsorbents were studied using the global minimum geometries. All the adsorbing sites were studied by placing the metal ion on the centroid of the atoms and the stable conformer of the adsorbent-metal ion complex was identified. Interaction between Hg (II) and the adsorbents is found to be electrostatic. Metal ion binding with nitrogen atom is stronger than that with oxygen atoms in all the cases as the charge density of nitrogen is enhanced on Schiff base formation. The advantage of derivatives over chitosan monomer is their stability in acidic media. ΔE value of the complexes are in the order SC-Hg (II)>chitosan-Hg (II)>CC-Hg (II) which indicates that the stability of complexes increases with increase in energy gap. The study reveals that aromatic Schiff base derivatives of chitosan is better for Hg(II) intake than aliphatic derivatives. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. Stepwise or concerted? DFT study on the mechanism of ionic Diels-Alder reaction of chromanes

    Directory of Open Access Journals (Sweden)

    Haghdadi Mina

    2016-01-01

    Full Text Available The stepwise and concerted Ionic Diels-Alder reaction between phenyl (pyridin-2-ylmethylene oxonium and styrene derivatives are explored using theoretical method. The results support using computational method via persistent intermediates. The DFT method was essential to reproduce a reasonable potential energy surface for these challenging systems.

  5. RHF and DFT study of the optimized molecular structure and atomic ...

    African Journals Online (AJOL)

    Restricted HartreeFock (RHF) and Density Functional Theory (DFT) studies were carried out on the organic semi conductor material Pentacene. 6-31G and 6-31G* basis sets were used to optimize the molecule and compute the charge distribution at both levels of theory. The results show that the Carbon-Hydrogen bonds in ...

  6. A DFT study on benzene adsorption over tungsten sulfides: surface model and adsorption geometries

    NARCIS (Netherlands)

    Koide, R.; Hensen, E.J.M.; Paul, J.F.; Cristol, S.; Payen, E.; Nakamura, H.; Santen, van R.A.

    2007-01-01

    Benzene adsorption on a WS2(100) surface was studied by ab initio periodic DFT computations. Benzene adsorption is facile on the bridge site of the bare W edge via ¿2 or ¿3 coordination. Taking into account the stable configuration at the W edge under typical hydrotreating reaction conditions (623

  7. Unprecedented .pi. ... .pi. interaction between an aromatic ring and a pseudo-aromatic ring formed through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and DFT calculations

    Czech Academy of Sciences Publication Activity Database

    Dutta, A.; Jana, A. D.; Gangopadhyay, S.; Das, K. K.; Marek, J.; Marek, R.; Brus, Jiří; Ali, M.

    2011-01-01

    Roč. 13, č. 35 (2011), s. 15845-15853 ISSN 1463-9076 Institutional research plan: CEZ:AV0Z40500505 Keywords : X-Ray diffraction * ss-NMR * DFT Subject RIV: CD - Macromolecular Chemistry Impact factor: 3.573, year: 2011

  8. Standardized computer-based organized reporting of EEG:SCORE

    DEFF Research Database (Denmark)

    Beniczky, Sandor; H, Aurlien,; JC, Brøgger,

    2013-01-01

    process, organized by the European Chapter of the International Federation of Clinical Neurophysiology. The Standardised Computer-based Organised Reporting of EEG (SCORE) software was constructed based on the terms and features of the consensus statement and it was tested in the clinical practice...... in free-text format. The purpose of our endeavor was to create a computer-based system for EEG assessment and reporting, where the physicians would construct the reports by choosing from predefined elements for each relevant EEG feature, as well as the clinical phenomena (for video-EEG recordings....... SCORE can potentially improve the quality of EEG assessment and reporting; it will help incorporate the results of computer-assisted analysis into the report, it will make possible the build-up of a multinational database, and it will help in training young neurophysiologists....

  9. An expert fitness diagnosis system based on elastic cloud computing.

    Science.gov (United States)

    Tseng, Kevin C; Wu, Chia-Chuan

    2014-01-01

    This paper presents an expert diagnosis system based on cloud computing. It classifies a user's fitness level based on supervised machine learning techniques. This system is able to learn and make customized diagnoses according to the user's physiological data, such as age, gender, and body mass index (BMI). In addition, an elastic algorithm based on Poisson distribution is presented to allocate computation resources dynamically. It predicts the required resources in the future according to the exponential moving average of past observations. The experimental results show that Naïve Bayes is the best classifier with the highest accuracy (90.8%) and that the elastic algorithm is able to capture tightly the trend of requests generated from the Internet and thus assign corresponding computation resources to ensure the quality of service.

  10. An Expert Fitness Diagnosis System Based on Elastic Cloud Computing

    Directory of Open Access Journals (Sweden)

    Kevin C. Tseng

    2014-01-01

    Full Text Available This paper presents an expert diagnosis system based on cloud computing. It classifies a user’s fitness level based on supervised machine learning techniques. This system is able to learn and make customized diagnoses according to the user’s physiological data, such as age, gender, and body mass index (BMI. In addition, an elastic algorithm based on Poisson distribution is presented to allocate computation resources dynamically. It predicts the required resources in the future according to the exponential moving average of past observations. The experimental results show that Naïve Bayes is the best classifier with the highest accuracy (90.8% and that the elastic algorithm is able to capture tightly the trend of requests generated from the Internet and thus assign corresponding computation resources to ensure the quality of service.

  11. Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells--a DFT study.

    Science.gov (United States)

    Mohajeri, Afshan; Omidvar, Akbar

    2015-09-14

    Fossil fuel alternatives, such as solar energy, are moving to the forefront in a variety of research fields. Polymer solar cells (PSCs) hold promise for their potential to be used as low-cost and efficient solar energy converters. PSCs have been commonly made from bicontinuous polymer:fullerene composites or so-called bulk heterojunctions. The conjugated polymer donors and the fullerene derivative acceptors are the key materials for high performance PSCs. In the present study, we have performed density functional theory calculations to investigate the electronic structures and magnetic properties of several representative C60 fullerene derivatives, seeking ways to improve their efficiency as acceptors of photovoltaic devices. In our survey, we have successfully correlated the LUMO energy level as well as chemical hardness, hyper-hardness, nucleus-independent chemical shift, and static dipole polarizability of PC60BM-like fullerene derivative acceptors with the experimental open circuit voltage of the photovoltaic device based on the P3HT:fullerene blend. The obtained structure-property correlations allow finding the best fullerene acceptor match for the P3HT donor. For this purpose, four new fullerene derivatives are proposed and the output parameters for the corresponding P3HT-based devices are predicted. It is found that the proposed fullerene derivatives exhibit better photovoltaic properties than the traditional PC60BM acceptor. The present study opens the way for manipulating fullerene derivatives and developing promising acceptors for solar cell applications.

  12. A DFT and semiempirical model-based study of opioid receptor affinity and selectivity in a group of molecules with a morphine structural core.

    Science.gov (United States)

    Bruna-Larenas, Tamara; Gómez-Jeria, Juan S

    2012-01-01

    We report the results of a search for model-based relationships between mu, delta, and kappa opioid receptor binding affinity and molecular structure for a group of molecules having in common a morphine structural core. The wave functions and local reactivity indices were obtained at the ZINDO/1 and B3LYP/6-31G(∗∗) levels of theory for comparison. New developments in the expression for the drug-receptor interaction energy expression allowed several local atomic reactivity indices to be included, such as local electronic chemical potential, local hardness, and local electrophilicity. These indices, together with a new proposal for the ordering of the independent variables, were incorporated in the statistical study. We found and discussed several statistically significant relationships for mu, delta, and kappa opioid receptor binding affinity at both levels of theory. Some of the new local reactivity indices incorporated in the theory appear in several equations for the first time in the history of model-based equations. Interaction pharmacophores were generated for mu, delta, and kappa receptors. We discuss possible differences regulating binding and selectivity in opioid receptor subtypes. This study, contrarily to the statistically backed ones, is able to provide a microscopic insight of the mechanisms involved in the binding process.

  13. A DFT and Semiempirical Model-Based Study of Opioid Receptor Affinity and Selectivity in a Group of Molecules with a Morphine Structural Core

    Directory of Open Access Journals (Sweden)

    Tamara Bruna-Larenas

    2012-01-01

    Full Text Available We report the results of a search for model-based relationships between mu, delta, and kappa opioid receptor binding affinity and molecular structure for a group of molecules having in common a morphine structural core. The wave functions and local reactivity indices were obtained at the ZINDO/1 and B3LYP/6-31 levels of theory for comparison. New developments in the expression for the drug-receptor interaction energy expression allowed several local atomic reactivity indices to be included, such as local electronic chemical potential, local hardness, and local electrophilicity. These indices, together with a new proposal for the ordering of the independent variables, were incorporated in the statistical study. We found and discussed several statistically significant relationships for mu, delta, and kappa opioid receptor binding affinity at both levels of theory. Some of the new local reactivity indices incorporated in the theory appear in several equations for the first time in the history of model-based equations. Interaction pharmacophores were generated for mu, delta, and kappa receptors. We discuss possible differences regulating binding and selectivity in opioid receptor subtypes. This study, contrarily to the statistically backed ones, is able to provide a microscopic insight of the mechanisms involved in the binding process.

  14. Computer-based quantitative computed tomography image analysis in idiopathic pulmonary fibrosis: A mini review.

    Science.gov (United States)

    Ohkubo, Hirotsugu; Nakagawa, Hiroaki; Niimi, Akio

    2018-01-01

    Idiopathic pulmonary fibrosis (IPF) is the most common type of progressive idiopathic interstitial pneumonia in adults. Many computer-based image analysis methods of chest computed tomography (CT) used in patients with IPF include the mean CT value of the whole lungs, density histogram analysis, density mask technique, and texture classification methods. Most of these methods offer good assessment of pulmonary functions, disease progression, and mortality. Each method has merits that can be used in clinical practice. One of the texture classification methods is reported to be superior to visual CT scoring by radiologist for correlation with pulmonary function and prediction of mortality. In this mini review, we summarize the current literature on computer-based CT image analysis of IPF and discuss its limitations and several future directions. Copyright © 2017 The Japanese Respiratory Society. Published by Elsevier B.V. All rights reserved.

  15. The Activity-Based Computing Project - A Software Architecture for Pervasive Computing Final Report

    DEFF Research Database (Denmark)

    Bardram, Jakob Eyvind

    . Special attention should be drawn to publication [25], which gives an overview of the ABC project to the IEEE Pervasive Computing community; the ACM CHI 2006 [19] paper that documents the implementation of the ABC technology; and the ACM ToCHI paper [12], which is the main publication of the project......, documenting all of the project’s four objectives. All of these publication venues are top-tier journals and conferences within computer science. From a business perspective, the project had the objective of incorporating relevant parts of the ABC technology into the products of Medical Insight, which has been...... done. Moreover, partly based on the research done in the ABC project, the company Cetrea A/S has been founded, which incorporate ABC concepts and technologies in its products. The concepts of activity-based computing have also been researched in cooperation with IBM Research, and the ABC project has...

  16. A personal computer-based nuclear magnetic resonance spectrometer

    Science.gov (United States)

    Job, Constantin; Pearson, Robert M.; Brown, Michael F.

    1994-11-01

    Nuclear magnetic resonance (NMR) spectroscopy using personal computer-based hardware has the potential of enabling the application of NMR methods to fields where conventional state of the art equipment is either impractical or too costly. With such a strategy for data acquisition and processing, disciplines including civil engineering, agriculture, geology, archaeology, and others have the possibility of utilizing magnetic resonance techniques within the laboratory or conducting applications directly in the field. Another aspect is the possibility of utilizing existing NMR magnets which may be in good condition but unused because of outdated or nonrepairable electronics. Moreover, NMR applications based on personal computer technology may open up teaching possibilities at the college or even secondary school level. The goal of developing such a personal computer (PC)-based NMR standard is facilitated by existing technologies including logic cell arrays, direct digital frequency synthesis, use of PC-based electrical engineering software tools to fabricate electronic circuits, and the use of permanent magnets based on neodymium-iron-boron alloy. Utilizing such an approach, we have been able to place essentially an entire NMR spectrometer console on two printed circuit boards, with the exception of the receiver and radio frequency power amplifier. Future upgrades to include the deuterium lock and the decoupler unit are readily envisioned. The continued development of such PC-based NMR spectrometers is expected to benefit from the fast growing, practical, and low cost personal computer market.

  17. Prediction of the chemo- and regioselectivity of Diels-Alder reactions of o-benzoquinone derivatives with thiophenes by means of DFT-based reactivity indices

    Science.gov (United States)

    Ghomri, Amina; Mekelleche, Sidi Mohamed

    2014-03-01

    Global and local reactivity indices derived from density functional theory were used to elucidate the regio- and chemoselectivity of Diels-Alder reactions of masked o-benzoquinones with thiophenes acting as dienophiles. The polarity of the studied reactions is evaluated in terms of the difference of electrophilicity powers between the diene and dienophile partners. Preferential cyclisation modes of these cycloadditions are predicted using Domingo's polar model based on the local electrophilicity index, ωk, of the electrophile and the local nucleophilicity index, Nuk, of the nucleophile. The theoretical calculations, carried out at the B3LYP/6-311G(d,p) level of theory, are in good agreement with experimental findings.

  18. Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

    Science.gov (United States)

    Thomas, Renjith; Hossain, Mossaraf; Mary, Y. Sheena; Resmi, K. S.; Armaković, Stevan; Armaković, Sanja J.; Nanda, Ashis Kumar; Ranjan, Vivek Kumar; Vijayakumar, G.; Van Alsenoy, C.

    2018-04-01

    Solvent-free synthesis pathway for obtaining two imidazole derivatives (2-chloro-1-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole (CLMPDI) and 1-(4-bromophenyl)-2-chloro-4,5-dimethyl-1H-imidazole (BPCLDI) has been reported in this work, followed by detailed experimental and computational spectroscopic characterization and reactivity study. Spectroscopic methods encompassed IR, FT-Raman and NMR techniques, with the mutual comparison of experimentally and computationally obtained results at DFT/B3LYP level of theory. Reactivity study based on DFT calculations encompassed molecular orbitals analysis, followed by calculations of molecular electrostatic potential (MEP) and average local ionization energy (ALIE) values, Fukui functions and bond dissociation energies (BDE). Additionally, the stability of title molecules in water has been investigated via molecular dynamics (MD) simulations, while interactivity with aspulvinonedimethylallyl transferase protein has been evaluated by molecular docking procedure. CLMPDI compound showed antimicrobial activity against all four bacterial strain in both gram positive and gram negative bacteria while, BPCLDI showed only in gram positive bacteria, Staphylococcus Aureus (MTCC1144). The first order hyperpolarizability of CLMPDI and BPCLDI are 20.15 and 6.10 times that of the standard NLO material urea.

  19. Computer-Based Simulation Games in Public Administration Education

    Directory of Open Access Journals (Sweden)

    Kutergina Evgeniia

    2017-12-01

    Full Text Available Computer simulation, an active learning technique, is now one of the advanced pedagogical technologies. Th e use of simulation games in the educational process allows students to gain a firsthand understanding of the processes of real life. Public- administration, public-policy and political-science courses increasingly adopt simulation games in universities worldwide. Besides person-to-person simulation games, there are computer-based simulations in public-administration education. Currently in Russia the use of computer-based simulation games in Master of Public Administration (MPA curricula is quite limited. Th is paper focuses on computer- based simulation games for students of MPA programmes. Our aim was to analyze outcomes of implementing such games in MPA curricula. We have done so by (1 developing three computer-based simulation games about allocating public finances, (2 testing the games in the learning process, and (3 conducting a posttest examination to evaluate the effect of simulation games on students’ knowledge of municipal finances. Th is study was conducted in the National Research University Higher School of Economics (HSE and in the Russian Presidential Academy of National Economy and Public Administration (RANEPA during the period of September to December 2015, in Saint Petersburg, Russia. Two groups of students were randomly selected in each university and then randomly allocated either to the experimental or the control group. In control groups (n=12 in HSE, n=13 in RANEPA students had traditional lectures. In experimental groups (n=12 in HSE, n=13 in RANEPA students played three simulation games apart from traditional lectures. Th is exploratory research shows that the use of computer-based simulation games in MPA curricula can improve students’ outcomes by 38 %. In general, the experimental groups had better performances on the post-test examination (Figure 2. Students in the HSE experimental group had 27.5 % better

  20. Remote media vision-based computer input device

    Science.gov (United States)

    Arabnia, Hamid R.; Chen, Ching-Yi

    1991-11-01

    In this paper, we introduce a vision-based computer input device which has been built at the University of Georgia. The user of this system gives commands to the computer without touching any physical device. The system receives input through a CCD camera; it is PC- based and is built on top of the DOS operating system. The major components of the input device are: a monitor, an image capturing board, a CCD camera, and some software (developed by use). These are interfaced with a standard PC running under the DOS operating system.

  1. A DFT + DMFT approach for nanosystems

    Energy Technology Data Exchange (ETDEWEB)

    Turkowski, Volodymyr; Kabir, Alamgir; Nayyar, Neha; Rahman, Talat S, E-mail: vturkows@mail.ucf.ed [Department of Physics, University of Central Florida, Orlando, FL 32816 (United States)

    2010-11-24

    We propose a combined density-functional-theory-dynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electron-electron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the magnetic properties of a set of small iron clusters (number of atoms 2 {<=} N {<=} 5). It is shown that the inclusion of dynamical effects leads to a reduction in the cluster magnetization (as compared to results from DFT + U) and that, even for such small clusters, the magnetization values agree well with experimental estimations. These results justify confidence in the ability of the method to accurately describe the magnetic properties of clusters of interest to nanoscience. (fast track communication)

  2. A DFT + DMFT approach for nanosystems

    International Nuclear Information System (INIS)

    Turkowski, Volodymyr; Kabir, Alamgir; Nayyar, Neha; Rahman, Talat S

    2010-01-01

    We propose a combined density-functional-theory-dynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electron-electron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the magnetic properties of a set of small iron clusters (number of atoms 2 ≤ N ≤ 5). It is shown that the inclusion of dynamical effects leads to a reduction in the cluster magnetization (as compared to results from DFT + U) and that, even for such small clusters, the magnetization values agree well with experimental estimations. These results justify confidence in the ability of the method to accurately describe the magnetic properties of clusters of interest to nanoscience. (fast track communication)

  3. Acid-base properties of the N3 ruthenium(II) solar cell sensitizer: a combined experimental and computational analysis.

    Science.gov (United States)

    Pizzoli, Giuliano; Lobello, Maria Grazia; Carlotti, Benedetta; Elisei, Fausto; Nazeeruddin, Mohammad K; Vitillaro, Giuseppe; De Angelis, Filippo

    2012-10-14

    We report a combined spectro-photometric and computational investigation of the acid-base equilibria of the N3 solar cell sensitizer [Ru(dcbpyH(2))(2)(NCS)(2)] (dcbpyH(2) = 4,4'-dicarboxyl-2,2' bipyridine) in aqueous/ethanol solutions. The absorption spectra of N3 recorded at various pH values were analyzed by Single Value Decomposition techniques, followed by Global Fitting procedures, allowing us to identify four separate acid-base equilibria and their corresponding ground state pK(a) values. DFT/TDDFT calculations were performed for the N3 dye in solution, investigating the possible relevant species obtained by sequential deprotonation of the four dye carboxylic groups. TDDFT excited state calculations provided UV-vis absorption spectra which nicely agree with the experimental spectral shapes at various pH values. The calculated pK(a) values are also in good agreement with experimental data, within <1 pK(a) unit. Based on the calculated energy differences a tentative assignment of the N3 deprotonation pathway is reported.

  4. A security mechanism based on evolutionary game in fog computing.

    Science.gov (United States)

    Sun, Yan; Lin, Fuhong; Zhang, Nan

    2018-02-01

    Fog computing is a distributed computing paradigm at the edge of the network and requires cooperation of users and sharing of resources. When users in fog computing open their resources, their devices are easily intercepted and attacked because they are accessed through wireless network and present an extensive geographical distribution. In this study, a credible third party was introduced to supervise the behavior of users and protect the security of user cooperation. A fog computing security mechanism based on human nervous system is proposed, and the strategy for a stable system evolution is calculated. The MATLAB simulation results show that the proposed mechanism can reduce the number of attack behaviors effectively and stimulate users to cooperate in application tasks positively.

  5. Machine learning based Intelligent cognitive network using fog computing

    Science.gov (United States)

    Lu, Jingyang; Li, Lun; Chen, Genshe; Shen, Dan; Pham, Khanh; Blasch, Erik

    2017-05-01

    In this paper, a Cognitive Radio Network (CRN) based on artificial intelligence is proposed to distribute the limited radio spectrum resources more efficiently. The CRN framework can analyze the time-sensitive signal data close to the signal source using fog computing with different types of machine learning techniques. Depending on the computational capabilities of the fog nodes, different features and machine learning techniques are chosen to optimize spectrum allocation. Also, the computing nodes send the periodic signal summary which is much smaller than the original signal to the cloud so that the overall system spectrum source allocation strategies are dynamically updated. Applying fog computing, the system is more adaptive to the local environment and robust to spectrum changes. As most of the signal data is processed at the fog level, it further strengthens the system security by reducing the communication burden of the communications network.

  6. A security mechanism based on evolutionary game in fog computing

    Directory of Open Access Journals (Sweden)

    Yan Sun

    2018-02-01

    Full Text Available Fog computing is a distributed computing paradigm at the edge of the network and requires cooperation of users and sharing of resources. When users in fog computing open their resources, their devices are easily intercepted and attacked because they are accessed through wireless network and present an extensive geographical distribution. In this study, a credible third party was introduced to supervise the behavior of users and protect the security of user cooperation. A fog computing security mechanism based on human nervous system is proposed, and the strategy for a stable system evolution is calculated. The MATLAB simulation results show that the proposed mechanism can reduce the number of attack behaviors effectively and stimulate users to cooperate in application tasks positively.

  7. Development of a Computer Writing System Based on EOG.

    Science.gov (United States)

    López, Alberto; Ferrero, Francisco; Yangüela, David; Álvarez, Constantina; Postolache, Octavian

    2017-06-26

    The development of a novel computer writing system based on eye movements is introduced herein. A system of these characteristics requires the consideration of three subsystems: (1) A hardware device for the acquisition and transmission of the signals generated by eye movement to the computer; (2) A software application that allows, among other functions, data processing in order to minimize noise and classify signals; and (3) A graphical interface that allows the user to write text easily on the computer screen using eye movements only. This work analyzes these three subsystems and proposes innovative and low cost solutions for each one of them. This computer writing system was tested with 20 users and its efficiency was compared to a traditional virtual keyboard. The results have shown an important reduction in the time spent on writing, which can be very useful, especially for people with severe motor disorders.

  8. Development of a Computer Writing System Based on EOG

    Directory of Open Access Journals (Sweden)

    Alberto López

    2017-06-01

    Full Text Available The development of a novel computer writing system based on eye movements is introduced herein. A system of these characteristics requires the consideration of three subsystems: (1 A hardware device for the acquisition and transmission of the signals generated by eye movement to the computer; (2 A software application that allows, among other functions, data processing in order to minimize noise and classify signals; and (3 A graphical interface that allows the user to write text easily on the computer screen using eye movements only. This work analyzes these three subsystems and proposes innovative and low cost solutions for each one of them. This computer writing system was tested with 20 users and its efficiency was compared to a traditional virtual keyboard. The results have shown an important reduction in the time spent on writing, which can be very useful, especially for people with severe motor disorders.

  9. GPU-based high-performance computing for radiation therapy

    International Nuclear Information System (INIS)

    Jia, Xun; Jiang, Steve B; Ziegenhein, Peter

    2014-01-01

    Recent developments in radiotherapy therapy demand high computation powers to solve challenging problems in a timely fashion in a clinical environment. The graphics processing unit (GPU), as an emerging high-performance computing platform, has been introduced to radiotherapy. It is particularly attractive due to its high computational power, small size, and low cost for facility deployment and maintenance. Over the past few years, GPU-based high-performance computing in radiotherapy has experienced rapid developments. A tremendous amount of study has been conducted, in which large acceleration factors compared with the conventional CPU platform have been observed. In this paper, we will first give a brief introduction to the GPU hardware structure and programming model. We will then review the current applications of GPU in major imaging-related and therapy-related problems encountered in radiotherapy. A comparison of GPU with other platforms will also be presented. (topical review)

  10. Essential Means for Urban Computing : Specification of Web-Based Computing Platforms for Urban Planning, a Hitchhiker’s Guide

    NARCIS (Netherlands)

    Nourian, P.; Martinez-Ortiz, Carlos; Arroyo Ohori, G.A.K.

    2018-01-01

    This article provides an overview of the specifications of web-based computing platforms for urban data analytics and computational urban planning practice. There are currently a variety of tools and platforms that can be used in urban computing practices, including scientific computing languages,

  11. Spectroscopic, Electrochemical and DFT Studies of Phosphorescent Homoleptic Cyclometalated Iridium(III) Complexes Based on Substituted 4-Fluorophenylvinyl- and 4-Methoxyphenylvinylquinolines.

    Science.gov (United States)

    Adeloye, Adewale O; Mphahlele, Malose J; Adekunle, Abolanle S; Rhyman, Lydia; Ramasami, Ponnadurai

    2017-09-21

    This study reports the synthesis and comparative investigation of the substituent effects of a new series of highly luminescent homoleptic tris-cyclometalated iridium(III) complexes of the type [Ir(N ˄ C)₃]. These are based on two ligand type derivatives comprising of 4-fluorophenylvinylquinolines and 4-methoxyphenylvinylquinolines with electron-donating and/or electron-withdrawing groups as aryl substituents at 2-position. The structures of the ligands and their complexes were characterized by means of FT-IR, UV-Vis and NMR spectrometry complemented with photoluminescence and cyclic voltammetry. The photophysical properties of 2-aryl-4-(4-fluorophenylvinyl)quinoline and its corresponding complex were also studied using the density functional theory method. The photoluminescent properties of the ligands and the corresponding complexes showed high fluorescent intensities and quantum yields in solvents of different polarities. The photoluminescence spectra of the complexes in solid film, showed common transmission curves at longer wavelengths maximum (λ em = 697 nm) possibly originating from the interference of scattered light of higher-order transmission of monochromators.

  12. A Research Roadmap for Computation-Based Human Reliability Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Boring, Ronald [Idaho National Lab. (INL), Idaho Falls, ID (United States); Mandelli, Diego [Idaho National Lab. (INL), Idaho Falls, ID (United States); Joe, Jeffrey [Idaho National Lab. (INL), Idaho Falls, ID (United States); Smith, Curtis [Idaho National Lab. (INL), Idaho Falls, ID (United States); Groth, Katrina [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-08-01

    The United States (U.S.) Department of Energy (DOE) is sponsoring research through the Light Water Reactor Sustainability (LWRS) program to extend the life of the currently operating fleet of commercial nuclear power plants. The Risk Informed Safety Margin Characterization (RISMC) research pathway within LWRS looks at ways to maintain and improve the safety margins of these plants. The RISMC pathway includes significant developments in the area of thermalhydraulics code modeling and the development of tools to facilitate dynamic probabilistic risk assessment (PRA). PRA is primarily concerned with the risk of hardware systems at the plant; yet, hardware reliability is often secondary in overall risk significance to human errors that can trigger or compound undesirable events at the plant. This report highlights ongoing efforts to develop a computation-based approach to human reliability analysis (HRA). This computation-based approach differs from existing static and dynamic HRA approaches in that it: (i) interfaces with a dynamic computation engine that includes a full scope plant model, and (ii) interfaces with a PRA software toolset. The computation-based HRA approach presented in this report is called the Human Unimodels for Nuclear Technology to Enhance Reliability (HUNTER) and incorporates in a hybrid fashion elements of existing HRA methods to interface with new computational tools developed under the RISMC pathway. The goal of this research effort is to model human performance more accurately than existing approaches, thereby minimizing modeling uncertainty found in current plant risk models.

  13. A Research Roadmap for Computation-Based Human Reliability Analysis

    International Nuclear Information System (INIS)

    Boring, Ronald; Mandelli, Diego; Joe, Jeffrey; Smith, Curtis; Groth, Katrina

    2015-01-01

    The United States (U.S.) Department of Energy (DOE) is sponsoring research through the Light Water Reactor Sustainability (LWRS) program to extend the life of the currently operating fleet of commercial nuclear power plants. The Risk Informed Safety Margin Characterization (RISMC) research pathway within LWRS looks at ways to maintain and improve the safety margins of these plants. The RISMC pathway includes significant developments in the area of thermalhydraulics code modeling and the development of tools to facilitate dynamic probabilistic risk assessment (PRA). PRA is primarily concerned with the risk of hardware systems at the plant; yet, hardware reliability is often secondary in overall risk significance to human errors that can trigger or compound undesirable events at the plant. This report highlights ongoing efforts to develop a computation-based approach to human reliability analysis (HRA). This computation-based approach differs from existing static and dynamic HRA approaches in that it: (i) interfaces with a dynamic computation engine that includes a full scope plant model, and (ii) interfaces with a PRA software toolset. The computation-based HRA approach presented in this report is called the Human Unimodels for Nuclear Technology to Enhance Reliability (HUNTER) and incorporates in a hybrid fashion elements of existing HRA methods to interface with new computational tools developed under the RISMC pathway. The goal of this research effort is to model human performance more accurately than existing approaches, thereby minimizing modeling uncertainty found in current plant risk models.

  14. Internet messenger based smart virtual class learning using ubiquitous computing

    Science.gov (United States)

    Umam, K.; Mardi, S. N. S.; Hariadi, M.

    2017-06-01

    Internet messenger (IM) has become an important educational technology component in college education, IM makes it possible for students to engage in learning and collaborating at smart virtual class learning (SVCL) using ubiquitous computing. However, the model of IM-based smart virtual class learning using ubiquitous computing and empirical evidence that would favor a broad application to improve engagement and behavior are still limited. In addition, the expectation that IM based SVCL using ubiquitous computing could improve engagement and behavior on smart class cannot be confirmed because the majority of the reviewed studies followed instructions paradigms. This article aims to present the model of IM-based SVCL using ubiquitous computing and showing learners’ experiences in improved engagement and behavior for learner-learner and learner-lecturer interactions. The method applied in this paper includes design process and quantitative analysis techniques, with the purpose of identifying scenarios of ubiquitous computing and realize the impressions of learners and lecturers about engagement and behavior aspect and its contribution to learning

  15. Evaluation of Computer Based Testing in lieu of Regular Examinations in Computer Literacy

    Science.gov (United States)

    Murayama, Koichi

    Because computer based testing (CBT) has many advantages compared with the conventional paper and pencil testing (PPT) examination method, CBT has begun to be used in various situations in Japan, such as in qualifying examinations and in the TOEFL. This paper describes the usefulness and the problems of CBT applied to a regular college examination. The regular computer literacy examinations for first year students were held using CBT, and the results were analyzed. Responses to a questionnaire indicated many students accepted CBT with no unpleasantness and considered CBT a positive factor, improving their motivation to study. CBT also decreased the work of faculty in terms of marking tests and reducing data.

  16. An E-learning System based on Affective Computing

    Science.gov (United States)

    Duo, Sun; Song, Lu Xue

    In recent years, e-learning as a learning system is very popular. But the current e-learning systems cannot instruct students effectively since they do not consider the emotional state in the context of instruction. The emergence of the theory about "Affective computing" can solve this question. It can make the computer's intelligence no longer be a pure cognitive one. In this paper, we construct an emotional intelligent e-learning system based on "Affective computing". A dimensional model is put forward to recognize and analyze the student's emotion state and a virtual teacher's avatar is offered to regulate student's learning psychology with consideration of teaching style based on his personality trait. A "man-to-man" learning environment is built to simulate the traditional classroom's pedagogy in the system.

  17. Proton affinities of maingroup-element hydrides and noble gases: trends across the periodic table, structural effects, and DFT validation.

    Science.gov (United States)

    Swart, Marcel; Rösler, Ernst; Bickelhaupt, F Matthias

    2006-10-01

    We have carried out an extensive exploration of the gas-phase basicity of archetypal neutral bases across the periodic system using the generalized gradient approximation (GGA) of the density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. First, we validate DFT as a reliable tool for computing proton affinities and related thermochemical quantities: BP86/QZ4P//BP86/TZ2P is shown to yield a mean absolute deviation of 2.0 kcal/mol for the proton affinity at 298 K with respect to experiment, and 1.2 kcal/mol with high-level ab initio benchmark data. The main purpose of this work is to provide the proton affinities (and corresponding entropies) at 298 K of the neutral bases constituted by all maingroup-element hydrides of groups 15-17 and the noble gases, that is, group 18, and periods 1-6. We have also studied the effect of step-wise methylation of the protophilic center of the second- and third-period bases. Copyright 2006 Wiley Periodicals, Inc.

  18. Centralized computer-based controls of the Nova Laser Facility

    International Nuclear Information System (INIS)

    Krammen, J.

    1985-01-01

    This article introduces the overall architecture of the computer-based Nova Laser Control System and describes its basic components. Use of standard hardware and software components ensures that the system, while specialized and distributed throughout the facility, is adaptable. 9 references, 6 figures

  19. An Intelligent Computer-Based System for Sign Language Tutoring

    Science.gov (United States)

    Ritchings, Tim; Khadragi, Ahmed; Saeb, Magdy

    2012-01-01

    A computer-based system for sign language tutoring has been developed using a low-cost data glove and a software application that processes the movement signals for signs in real-time and uses Pattern Matching techniques to decide if a trainee has closely replicated a teacher's recorded movements. The data glove provides 17 movement signals from…

  20. Activity-based computing for medical work in hospitals

    DEFF Research Database (Denmark)

    Bardram, Jakob Eyvind

    2009-01-01

    principles, the Java-based implementation of the ABC Framework, and an experimental evaluation together with a group of hospital clinicians. The article contributes to the growing research on support for human activities, mobility, collaboration, and context-aware computing. The ABC Framework presents...

  1. Students' Motivation toward Computer-Based Language Learning

    Science.gov (United States)

    Genc, Gulten; Aydin, Selami

    2011-01-01

    The present article examined some factors affecting the motivation level of the preparatory school students in using a web-based computer-assisted language-learning course. The sample group of the study consisted of 126 English-as-a-foreign-language learners at a preparatory school of a state university. After performing statistical analyses…

  2. Simulation of quantum computation : A deterministic event-based approach

    NARCIS (Netherlands)

    Michielsen, K; De Raedt, K; De Raedt, H

    We demonstrate that locally connected networks of machines that have primitive learning capabilities can be used to perform a deterministic, event-based simulation of quantum computation. We present simulation results for basic quantum operations such as the Hadamard and the controlled-NOT gate, and

  3. Simulation of Quantum Computation : A Deterministic Event-Based Approach

    NARCIS (Netherlands)

    Michielsen, K.; Raedt, K. De; Raedt, H. De

    2005-01-01

    We demonstrate that locally connected networks of machines that have primitive learning capabilities can be used to perform a deterministic, event-based simulation of quantum computation. We present simulation results for basic quantum operations such as the Hadamard and the controlled-NOT gate, and

  4. Content Analysis of a Computer-Based Faculty Activity Repository

    Science.gov (United States)

    Baker-Eveleth, Lori; Stone, Robert W.

    2013-01-01

    The research presents an analysis of faculty opinions regarding the introduction of a new computer-based faculty activity repository (FAR) in a university setting. The qualitative study employs content analysis to better understand the phenomenon underlying these faculty opinions and to augment the findings from a quantitative study. A web-based…

  5. Computer Game-based Learning: Applied Game Development Made Simpler

    NARCIS (Netherlands)

    Nyamsuren, Enkhbold

    2018-01-01

    The RAGE project (Realising an Applied Gaming Ecosystem, http://rageproject.eu/) is an ongoing initiative that aims to offer an ecosystem to support serious games’ development and use. Its two main objectives are to provide technologies for computer game-based pedagogy and learning and to establish

  6. The Use of Audio and Animation in Computer Based Instruction.

    Science.gov (United States)

    Koroghlanian, Carol; Klein, James D.

    This study investigated the effects of audio, animation, and spatial ability in a computer-based instructional program for biology. The program presented instructional material via test or audio with lean text and included eight instructional sequences presented either via static illustrations or animations. High school students enrolled in a…

  7. Novel Ethernet Based Optical Local Area Networks for Computer Interconnection

    NARCIS (Netherlands)

    Radovanovic, Igor; van Etten, Wim; Taniman, R.O.; Kleinkiskamp, Ronny

    2003-01-01

    In this paper we present new optical local area networks for fiber-to-the-desk application. Presented networks are expected to bring a solution for having optical fibers all the way to computers. To bring the overall implementation costs down we have based our networks on short-wavelength optical

  8. The Accuracy of Cognitive Monitoring during Computer-Based Instruction.

    Science.gov (United States)

    Garhart, Casey; Hannafin, Michael J.

    This study was conducted to determine the accuracy of learners' comprehension monitoring during computer-based instruction and to assess the relationship between enroute monitoring and different levels of learning. Participants were 50 university undergraduate students enrolled in an introductory educational psychology class. All students received…

  9. Optimal Sequential Rules for Computer-Based Instruction.

    Science.gov (United States)

    Vos, Hans J.

    1998-01-01

    Formulates sequential rules for adapting the appropriate amount of instruction to learning needs in the context of computer-based instruction. Topics include Bayesian decision theory, threshold and linear-utility structure, psychometric model, optimal sequential number of test questions, and an empirical example of sequential instructional…

  10. The use of computer based instructions to enhance Rwandan ...

    African Journals Online (AJOL)

    Annestar

    (2) To what extent the newly acquired ICT skills impact on teachers' competency? (3) How suitable is computer based instruction to enhance teachers' continuous professional development? Literature review. ICT competency for teachers. Regardless of the quantity and quality of technology available in classrooms, the key ...

  11. ORGANIZATION OF CLOUD COMPUTING INFRASTRUCTURE BASED ON SDN NETWORK

    Directory of Open Access Journals (Sweden)

    Alexey A. Efimenko

    2013-01-01

    Full Text Available The article presents the main approaches to cloud computing infrastructure based on the SDN network in present data processing centers (DPC. The main indexes of management effectiveness of network infrastructure of DPC are determined. The examples of solutions for the creation of virtual network devices are provided.

  12. Discovery of technical methanation catalysts based on computational screening

    DEFF Research Database (Denmark)

    Sehested, Jens; Larsen, Kasper Emil; Kustov, Arkadii

    2007-01-01

    Methanation is a classical reaction in heterogeneous catalysis and significant effort has been put into improving the industrially preferred nickel-based catalysts. Recently, a computational screening study showed that nickel-iron alloys should be more active than the pure nickel catalyst and at ...

  13. A computer-based teaching programme (CBTP) developed for ...

    African Journals Online (AJOL)

    The nursing profession, like other professions, is focused on preparing students for practice, and particular attention must be paid to the ability of student nurses to extend their knowledge and to solve nursing care problems effectively. A computer-based teaching programme (CBTP) for clinical practice to achieve these ...

  14. Evaluation of computer-based library services at Kenneth Dike ...

    African Journals Online (AJOL)

    This study evaluated computer-based library services/routines at Kenneth Dike Library, University of Ibadan. Four research questions were developed and answered. A survey research design was adopted; using questionnaire as the instrument for data collection. A total of 200 respondents randomly selected from 10 ...

  15. A Computer-Based Instrument That Identifies Common Science Misconceptions

    Science.gov (United States)

    Larrabee, Timothy G.; Stein, Mary; Barman, Charles

    2006-01-01

    This article describes the rationale for and development of a computer-based instrument that helps identify commonly held science misconceptions. The instrument, known as the Science Beliefs Test, is a 47-item instrument that targets topics in chemistry, physics, biology, earth science, and astronomy. The use of an online data collection system…

  16. Synthesis, Spectroscopic Properties and DFT Calculation of Novel ...

    Indian Academy of Sciences (India)

    density functional theory (DFT) calculations. Keywords. ... time-dependent density functional theory (TD-DFT) calcu- lations. .... reaction, the pH of the solution was adjusted to 7 .... ORTEP diagram for L1 showing 30% probability ellipsoids.

  17. Computer-Based Technologies in Dentistry: Types and Applications

    Directory of Open Access Journals (Sweden)

    Rajaa Mahdi Musawi

    2016-10-01

    Full Text Available During dental education, dental students learn how to examine patients, make diagnosis, plan treatment and perform dental procedures perfectly and efficiently. However, progresses in computer-based technologies including virtual reality (VR simulators, augmented reality (AR and computer aided design/computer aided manufacturing (CAD/CAM systems have resulted in new modalities for instruction and practice of dentistry. Virtual reality dental simulators enable repeated, objective and assessable practice in various controlled situations. Superimposition of three-dimensional (3D virtual images on actual images in AR allows surgeons to simultaneously visualize the surgical site and superimpose informative 3D images of invisible regions on the surgical site to serve as a guide. The use of CAD/CAM systems for designing and manufacturing of dental appliances and prostheses has been well established.This article reviews computer-based technologies, their application in dentistry and their potentials and limitations in promoting dental education, training and practice. Practitioners will be able to choose from a broader spectrum of options in their field of practice by becoming familiar with new modalities of training and practice.Keywords: Virtual Reality Exposure Therapy; Immersion; Computer-Aided Design; Dentistry; Education

  18. Computer Based Asset Management System For Commercial Banks

    Directory of Open Access Journals (Sweden)

    Amanze

    2015-08-01

    Full Text Available ABSTRACT The Computer-based Asset Management System is a web-based system. It allows commercial banks to keep track of their assets. The most advantages of this system are the effective management of asset by keeping records of the asset and retrieval of information. In this research I gather the information to define the requirements of the new application and look at factors how commercial banks managed their asset.

  19. Computer-Aided Test Flow in Core-Based Design

    OpenAIRE

    Zivkovic, V.; Tangelder, R.J.W.T.; Kerkhoff, Hans G.

    2000-01-01

    This paper copes with the test-pattern generation and fault coverage determination in the core based design. The basic core-test strategy that one has to apply in the core-based design is stated in this work. A Computer-Aided Test (CAT) flow is proposed resulting in accurate fault coverage of embedded cores. The CAT now is applied to a few cores within the Philips Core Test Pilot IC project

  20. Essential Means for Urban Computing: Specification of Web-Based Computing Platforms for Urban Planning, a Hitchhiker’s Guide

    OpenAIRE

    Pirouz Nourian; Carlos Martinez-Ortiz; Ken Arroyo Ohori

    2018-01-01

    This article provides an overview of the specifications of web-based computing platforms for urban data analytics and computational urban planning practice. There are currently a variety of tools and platforms that can be used in urban computing practices, including scientific computing languages, interactive web languages, data sharing platforms and still many desktop computing environments, e.g., GIS software applications. We have reviewed a list of technologies considering their potential ...

  1. Quantum computing based on space states without charge transfer

    International Nuclear Information System (INIS)

    Vyurkov, V.; Filippov, S.; Gorelik, L.

    2010-01-01

    An implementation of a quantum computer based on space states in double quantum dots is discussed. There is no charge transfer in qubits during a calculation, therefore, uncontrolled entanglement between qubits due to long-range Coulomb interaction is suppressed. Encoding and processing of quantum information is merely performed on symmetric and antisymmetric states of the electron in double quantum dots. Other plausible sources of decoherence caused by interaction with phonons and gates could be substantially suppressed in the structure as well. We also demonstrate how all necessary quantum logic operations, initialization, writing, and read-out could be carried out in the computer.

  2. A review of computer-based simulators for ultrasound training.

    Science.gov (United States)

    Blum, Tobias; Rieger, Andreas; Navab, Nassir; Friess, Helmut; Martignoni, Marc

    2013-04-01

    Computer-based simulators for ultrasound training are a topic of recent interest. During the last 15 years, many different systems and methods have been proposed. This article provides an overview and classification of systems in this domain and a discussion of their advantages. Systems are classified and discussed according to the image simulation method, user interactions and medical applications. Computer simulation of ultrasound has one key advantage over traditional training. It enables novel training concepts, for example, through advanced visualization, case databases, and automatically generated feedback. Qualitative evaluations have mainly shown positive learning effects. However, few quantitative evaluations have been performed and long-term effects have to be examined.

  3. Environmental sciences and computations: a modular data based systems approach

    International Nuclear Information System (INIS)

    Crawford, T.V.; Bailey, C.E.

    1975-07-01

    A major computer code for environmental calculations is under development at the Savannah River Laboratory. The primary aim is to develop a flexible, efficient capability to calculate, for all significant pathways, the dose to man resulting from releases of radionuclides from the Savannah River Plant and from other existing and potential radioactive sources in the southeastern United States. The environmental sciences programs at SRP are described, with emphasis on the development of the calculational system. It is being developed as a modular data-based system within the framework of the larger JOSHUA Computer System, which provides data management, terminal, and job execution facilities. (U.S.)

  4. An Interactive Computer-Based Circulation System: Design and Development

    Directory of Open Access Journals (Sweden)

    James S. Aagaard

    1972-03-01

    Full Text Available An on-line computer-based circulation control system has been installed at the Northwestern University library. Features of the system include self-service book charge, remote terminal inquiry and update, and automatic production of notices for call-ins and books available. Fine notices are also prepared daily and overdue notices weekly. Important considerations in the design of the system were to minimize costs of operation and to include technical services functions eventually. The system operates on a relatively small computer in a multiprogrammed mode.

  5. Connection machine: a computer architecture based on cellular automata

    Energy Technology Data Exchange (ETDEWEB)

    Hillis, W D

    1984-01-01

    This paper describes the connection machine, a programmable computer based on cellular automata. The essential idea behind the connection machine is that a regular locally-connected cellular array can be made to behave as if the processing cells are connected into any desired topology. When the topology of the machine is chosen to match the topology of the application program, the result is a fast, powerful computing engine. The connection machine was originally designed to implement knowledge retrieval operations in artificial intelligence programs, but the hardware and the programming techniques are apparently applicable to a much larger class of problems. A machine with 100000 processing cells is currently being constructed. 27 references.

  6. Component-based software for high-performance scientific computing

    Energy Technology Data Exchange (ETDEWEB)

    Alexeev, Yuri; Allan, Benjamin A; Armstrong, Robert C; Bernholdt, David E; Dahlgren, Tamara L; Gannon, Dennis; Janssen, Curtis L; Kenny, Joseph P; Krishnan, Manojkumar; Kohl, James A; Kumfert, Gary; McInnes, Lois Curfman; Nieplocha, Jarek; Parker, Steven G; Rasmussen, Craig; Windus, Theresa L

    2005-01-01

    Recent advances in both computational hardware and multidisciplinary science have given rise to an unprecedented level of complexity in scientific simulation software. This paper describes an ongoing grass roots effort aimed at addressing complexity in high-performance computing through the use of Component-Based Software Engineering (CBSE). Highlights of the benefits and accomplishments of the Common Component Architecture (CCA) Forum and SciDAC ISIC are given, followed by an illustrative example of how the CCA has been applied to drive scientific discovery in quantum chemistry. Thrusts for future research are also described briefly.

  7. Component-based software for high-performance scientific computing

    International Nuclear Information System (INIS)

    Alexeev, Yuri; Allan, Benjamin A; Armstrong, Robert C; Bernholdt, David E; Dahlgren, Tamara L; Gannon, Dennis; Janssen, Curtis L; Kenny, Joseph P; Krishnan, Manojkumar; Kohl, James A; Kumfert, Gary; McInnes, Lois Curfman; Nieplocha, Jarek; Parker, Steven G; Rasmussen, Craig; Windus, Theresa L

    2005-01-01

    Recent advances in both computational hardware and multidisciplinary science have given rise to an unprecedented level of complexity in scientific simulation software. This paper describes an ongoing grass roots effort aimed at addressing complexity in high-performance computing through the use of Component-Based Software Engineering (CBSE). Highlights of the benefits and accomplishments of the Common Component Architecture (CCA) Forum and SciDAC ISIC are given, followed by an illustrative example of how the CCA has been applied to drive scientific discovery in quantum chemistry. Thrusts for future research are also described briefly

  8. An ab initio and TD DFT

    Indian Academy of Sciences (India)

    The photophysical behaviour of N-(2-hydroxy benzylidene) aniline or most commonly known as salicylideneaniline (SA) has been investigated using the ab initio and DFT levels of theory. The quantum chemical calculations show that the optimized non planar enol (1) form of the SA molecule is the most stable conformer ...

  9. Security Framework for Agent-Based Cloud Computing

    Directory of Open Access Journals (Sweden)

    K Venkateshwaran

    2015-06-01

    Full Text Available Agent can play a key role in bringing suitable cloud services to the customer based on their requirements. In agent based cloud computing, agent does negotiation, coordination, cooperation and collaboration on behalf of the customer to make the decisions in efficient manner. However the agent based cloud computing have some security issues like (a. addition of malicious agent in the cloud environment which could demolish the process by attacking other agents, (b. denial of service by creating flooding attacks on other involved agents. (c. Some of the exceptions in the agent interaction protocol such as Not-Understood and Cancel_Meta protocol can be misused and may lead to terminating the connection of all the other agents participating in the negotiating services. Also, this paper proposes algorithms to solve these issues to ensure that there will be no intervention of any malicious activities during the agent interaction.

  10. Developing a personal computer based expert system for radionuclide identification

    International Nuclear Information System (INIS)

    Aarnio, P.A.; Hakulinen, T.T.

    1990-01-01

    Several expert system development tools are available for personal computers today. We have used one of the LISP-based high end tools for nearly two years in developing an expert system for identification of gamma sources. The system contains a radionuclide database of 2055 nuclides and 48000 gamma transitions with a knowledge base of about sixty rules. This application combines a LISP-based inference engine with database management and relatively heavy numerical calculations performed using C-language. The most important feature needed has been the possibility to use LISP and C together with the more advanced object oriented features of the development tool. Main difficulties have been long response times and the big amount (10-16 MB) of computer memory required

  11. Design Of Computer Based Test Using The Unified Modeling Language

    Science.gov (United States)

    Tedyyana, Agus; Danuri; Lidyawati

    2017-12-01

    The Admission selection of Politeknik Negeri Bengkalis through interest and talent search (PMDK), Joint Selection of admission test for state Polytechnics (SB-UMPN) and Independent (UM-Polbeng) were conducted by using paper-based Test (PBT). Paper Based Test model has some weaknesses. They are wasting too much paper, the leaking of the questios to the public, and data manipulation of the test result. This reasearch was Aimed to create a Computer-based Test (CBT) models by using Unified Modeling Language (UML) the which consists of Use Case diagrams, Activity diagram and sequence diagrams. During the designing process of the application, it is important to pay attention on the process of giving the password for the test questions before they were shown through encryption and description process. RSA cryptography algorithm was used in this process. Then, the questions shown in the questions banks were randomized by using the Fisher-Yates Shuffle method. The network architecture used in Computer Based test application was a client-server network models and Local Area Network (LAN). The result of the design was the Computer Based Test application for admission to the selection of Politeknik Negeri Bengkalis.

  12. Towards minimal resources of measurement-based quantum computation

    International Nuclear Information System (INIS)

    Perdrix, Simon

    2007-01-01

    We improve the upper bound on the minimal resources required for measurement-only quantum computation (M A Nielsen 2003 Phys. Rev. A 308 96-100; D W Leung 2004 Int. J. Quantum Inform. 2 33; S Perdrix 2005 Int. J. Quantum Inform. 3 219-23). Minimizing the resources required for this model is a key issue for experimental realization of a quantum computer based on projective measurements. This new upper bound also allows one to reply in the negative to the open question presented by Perdrix (2004 Proc. Quantum Communication Measurement and Computing) about the existence of a trade-off between observable and ancillary qubits in measurement-only QC

  13. Template based parallel checkpointing in a massively parallel computer system

    Science.gov (United States)

    Archer, Charles Jens [Rochester, MN; Inglett, Todd Alan [Rochester, MN

    2009-01-13

    A method and apparatus for a template based parallel checkpoint save for a massively parallel super computer system using a parallel variation of the rsync protocol, and network broadcast. In preferred embodiments, the checkpoint data for each node is compared to a template checkpoint file that resides in the storage and that was previously produced. Embodiments herein greatly decrease the amount of data that must be transmitted and stored for faster checkpointing and increased efficiency of the computer system. Embodiments are directed to a parallel computer system with nodes arranged in a cluster with a high speed interconnect that can perform broadcast communication. The checkpoint contains a set of actual small data blocks with their corresponding checksums from all nodes in the system. The data blocks may be compressed using conventional non-lossy data compression algorithms to further reduce the overall checkpoint size.

  14. Computer Based Test Untuk Seleksi Masuk Politeknik Negeri Bengkalis

    Directory of Open Access Journals (Sweden)

    Agus Tedyyana

    2017-11-01

    Full Text Available AbstrakPenyeleksian calon mahasiswa baru dapat dilakukan dengan aplikasi Computer Based Test (CBT. Metode yang digunakan meliputi teknik pengumpulan data, analisis sistem, model perancangan, implementasi dan pengujian. Penelitian ini menghasilkan aplikasi CBT dimana soal yang dimunculkan dari bank soal melalui proses pengacakan dengan tidak akan memunculkan soal yang sama dengan menggunakan metoda Fisher-Yates Shuffle. Dalam proses pengamanan informasi soal saat terhubung ke jaringan maka diperlukan teknik untuk penyandian pesan agar soal tersebut sebeum dimunculkan melewati proses enkripsi dan deskripsi data terlebih dahulu maka digunakan algoritma kriptografi  RSA. Metode perancangan perangkat lunak menggunakan model waterfall, perancangan database menggunakan entity relationship diagram, perancangan antarmuka menggunakan hypertext markup language (HTML Cascading Style Sheet (CSS dan jQuery serta diimplementasikan berbasis web dengan menggunakan bahasa pemrograman PHP dan database MySQL, Arsitektur jaringan yang digunakan aplikasi Computer Based Test adalah model jaringan client-server dengan jaringan Local Area Network (LAN. Kata kunci: Computer Based Test, Fisher-Yates Shuffle, Criptography, Local Area Network AbstractSelection of new student candidates can be done with Computer Based Test (CBT application. The methods used include data collection techniques, system analysis, design model, implementation and testing. This study produces a CBT application where the questions raised from the question bank through randomization process will not bring up the same problem using the Fisher-Yates Shuffle method. In the process of securing information about the problem when connected to the network it is necessary techniques for encoding the message so that the problem before appear through the process of encryption and description of data first then used RSA cryptography algorithm. Software design method using waterfall model, database design

  15. QM Computations on Complete Nucleic Acids Building Blocks: Analysis of the Sarcin-Ricin RNA Motif Using DFT-D3, HF-3c, PM6-D3H, and MM Approaches

    Czech Academy of Sciences Publication Activity Database

    Kruse, H.; Havrila, Marek; Šponer, Jiří

    2014-01-01

    Roč. 10, č. 6 (2014), s. 2615-2629 ISSN 1549-9618 R&D Projects: GA ČR(CZ) GBP305/12/G034; GA MŠk(CZ) ED1.1.00/02.0068 Institutional support: RVO:68081707 Keywords : DENSITY-FUNCTIONAL THEORY * MOLECULAR-DYNAMICS SIMULATIONS * QUANTUM -CHEMICAL COMPUTATIONS Subject RIV: BO - Biophysics Impact factor: 5.498, year: 2014

  16. Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes.

    Science.gov (United States)

    Fayet, Guillaume; Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A; Rotureau, Patricia; Adamo, Carlo

    2010-02-26

    This work presents a quantitative structure-property relationship (QSPR)-based approach allowing an accurate prediction of the excited-state properties of organic dyes (anthraquinones and azobenzenes) from ground-state molecular descriptors, obtained within the (conceptual) density functional theory (DFT) framework. The ab initio computation of the descriptors was achieved at several levels of theory, so that the influence of the basis set size as well as of the modeling of environmental effects could be statistically quantified. It turns out that, for the entire data set, a statistically-robust four-variable multiple linear regression based on PCM-PBE0/6-31G calculations delivers a R(adj)(2) of 0.93 associated to predictive errors allowing for rapid and efficient dye design. All the selected descriptors are independent of the dye's family, an advantage over previously designed QSPR schemes. On top of that, the obtained accuracy is comparable to the one of the today's reference methods while exceeding the one of hardness-based fittings. QSPR relationships specific to both families of dyes have also been built up. This work paves the way towards reliable and computationally affordable color design for organic dyes. Copyright 2009 Elsevier Inc. All rights reserved.

  17. Parallel processing using an optical delay-based reservoir computer

    Science.gov (United States)

    Van der Sande, Guy; Nguimdo, Romain Modeste; Verschaffelt, Guy

    2016-04-01

    Delay systems subject to delayed optical feedback have recently shown great potential in solving computationally hard tasks. By implementing a neuro-inspired computational scheme relying on the transient response to optical data injection, high processing speeds have been demonstrated. However, reservoir computing systems based on delay dynamics discussed in the literature are designed by coupling many different stand-alone components which lead to bulky, lack of long-term stability, non-monolithic systems. Here we numerically investigate the possibility of implementing reservoir computing schemes based on semiconductor ring lasers. Semiconductor ring lasers are semiconductor lasers where the laser cavity consists of a ring-shaped waveguide. SRLs are highly integrable and scalable, making them ideal candidates for key components in photonic integrated circuits. SRLs can generate light in two counterpropagating directions between which bistability has been demonstrated. We demonstrate that two independent machine learning tasks , even with different nature of inputs with different input data signals can be simultaneously computed using a single photonic nonlinear node relying on the parallelism offered by photonics. We illustrate the performance on simultaneous chaotic time series prediction and a classification of the Nonlinear Channel Equalization. We take advantage of different directional modes to process individual tasks. Each directional mode processes one individual task to mitigate possible crosstalk between the tasks. Our results indicate that prediction/classification with errors comparable to the state-of-the-art performance can be obtained even with noise despite the two tasks being computed simultaneously. We also find that a good performance is obtained for both tasks for a broad range of the parameters. The results are discussed in detail in [Nguimdo et al., IEEE Trans. Neural Netw. Learn. Syst. 26, pp. 3301-3307, 2015

  18. Trend of computer-based console for nuclear power plants

    International Nuclear Information System (INIS)

    Wajima, Tsunetaka; Serizawa, Michiya

    1975-01-01

    The amount of informations to be watched by the operators in the central operation room increased with the increase of the capacity of nuclear power generation plants, and the necessity of computer-based consoles, in which the informations are compiled and the rationalization of the interface between the operators and the plants is intended by introducing CRT displays and process computers, became to be recognized. The integrated monitoring and controlling system is explained briefly by taking Dungeness B Nuclear Power Station in Britain as a typical example. This power station comprises two AGRs, and these two plants can be controlled in one central control room, each by one man. Three computers including stand-by one are installed. Each computer has the core memory of 16 K words (24 bits/word), and 4 magnetic drums of 256 K words are installed as the external memory. The peripheral equipments are 12 CRT displays, 6 typewriters, high speed tape reader and tape punch for each plant. The display and record of plant data, the analysis, display and record of alarms, the control of plants including reactors, and post incident record are assigned to the computers. In Hitachi Ltd. in Japan, the introduction of color CRTs, the developments of operating consoles, new data-accessing method, and the consoles for maintenance management are in progress. (Kako, I.)

  19. Industrial application of a graphics computer-based training system

    International Nuclear Information System (INIS)

    Klemm, R.W.

    1985-01-01

    Graphics Computer Based Training (GCBT) roles include drilling, tutoring, simulation and problem solving. Of these, Commonwealth Edison uses mainly tutoring, simulation and problem solving. These roles are not separate in any particular program. They are integrated to provide tutoring and part-task simulation, part-task simulation and problem solving, or problem solving tutoring. Commonwealth's Graphics Computer Based Training program was a result of over a year's worth of research and planning. The keys to the program are it's flexibility and control. Flexibility is maintained through stand alone units capable of program authoring and modification for plant/site specific users. Yet, the system has the capability to support up to 31 terminals with a 40 mb hard disk drive. Control of the GCBT program is accomplished through establishment of development priorities and a central development facility (Commonwealth Edison's Production Training Center)

  20. A Reputation-Based Identity Management Model for Cloud Computing

    Directory of Open Access Journals (Sweden)

    Lifa Wu

    2015-01-01

    Full Text Available In the field of cloud computing, most research on identity management has concentrated on protecting user data. However, users typically leave a trail when they access cloud services, and the resulting user traceability can potentially lead to the leakage of sensitive user information. Meanwhile, malicious users can do harm to cloud providers through the use of pseudonyms. To solve these problems, we introduce a reputation mechanism and design a reputation-based identity management model for cloud computing. In the model, pseudonyms are generated based on a reputation signature so as to guarantee the untraceability of pseudonyms, and a mechanism that calculates user reputation is proposed, which helps cloud service providers to identify malicious users. Analysis verifies that the model can ensure that users access cloud services anonymously and that cloud providers assess the credibility of users effectively without violating user privacy.

  1. Security personnel training using a computer-based game

    International Nuclear Information System (INIS)

    Ralph, J.; Bickner, L.

    1987-01-01

    Security personnel training is an integral part of a total physical security program, and is essential in enabling security personnel to perform their function effectively. Several training tools are currently available for use by security supervisors, including: textbook study, classroom instruction, and live simulations. However, due to shortcomings inherent in each of these tools, a need exists for the development of low-cost alternative training methods. This paper discusses one such alternative: a computer-based, game-type security training system. This system would be based on a personal computer with high-resolution graphics. Key features of this system include: a high degree of realism; flexibility in use and maintenance; high trainee motivation; and low cost

  2. Could one make a diamond-based quantum computer?

    International Nuclear Information System (INIS)

    Stoneham, A Marshall; Harker, A H; Morley, Gavin W

    2009-01-01

    We assess routes to a diamond-based quantum computer, where we specifically look towards scalable devices, with at least 10 linked quantum gates. Such a computer should satisfy the deVincenzo rules and might be used at convenient temperatures. The specific examples that we examine are based on the optical control of electron spins. For some such devices, nuclear spins give additional advantages. Since there have already been demonstrations of basic initialization and readout, our emphasis is on routes to two-qubit quantum gate operations and the linking of perhaps 10-20 such gates. We analyse the dopant properties necessary, especially centres containing N and P, and give results using simple scoping calculations for the key interactions determining gate performance. Our conclusions are cautiously optimistic: it may be possible to develop a useful quantum information processor that works above cryogenic temperatures.

  3. Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Webster, R., E-mail: ross.webster07@imperial.ac.uk; Harrison, N. M. [Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Bernasconi, L. [Rutherford Appleton Laboratory, STFC, Harwell Oxford, Didcot OX11 0QX (United Kingdom)

    2015-06-07

    We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green’s function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional c{sub HF} and show that there exists one value of c{sub HF} (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

  4. MCPLOTS: a particle physics resource based on volunteer computing

    CERN Document Server

    Karneyeu, A; Prestel, S; Skands, P Z

    2014-01-01

    The mcplots.cern.ch web site (MCPLOTS) provides a simple online repository of plots made with high-energy-physics event generators, comparing them to a wide variety of experimental data. The repository is based on the HEPDATA online database of experimental results and on the RIVET Monte Carlo analysis tool. The repository is continually updated and relies on computing power donated by volunteers, via the LHC@HOME platform.

  5. Computer based approach to fatigue analysis and design

    International Nuclear Information System (INIS)

    Comstock, T.R.; Bernard, T.; Nieb, J.

    1979-01-01

    An approach is presented which uses a mini-computer based system for data acquisition, analysis and graphic displays relative to fatigue life estimation and design. Procedures are developed for identifying an eliminating damaging events due to overall duty cycle, forced vibration and structural dynamic characteristics. Two case histories, weld failures in heavy vehicles and low cycle fan blade failures, are discussed to illustrate the overall approach. (orig.) 891 RW/orig. 892 RKD [de

  6. A scalable PC-based parallel computer for lattice QCD

    International Nuclear Information System (INIS)

    Fodor, Z.; Katz, S.D.; Pappa, G.

    2003-01-01

    A PC-based parallel computer for medium/large scale lattice QCD simulations is suggested. The Eoetvoes Univ., Inst. Theor. Phys. cluster consists of 137 Intel P4-1.7GHz nodes. Gigabit Ethernet cards are used for nearest neighbor communication in a two-dimensional mesh. The sustained performance for dynamical staggered (wilson) quarks on large lattices is around 70(110) GFlops. The exceptional price/performance ratio is below $1/Mflop

  7. A scalable PC-based parallel computer for lattice QCD

    International Nuclear Information System (INIS)

    Fodor, Z.; Papp, G.

    2002-09-01

    A PC-based parallel computer for medium/large scale lattice QCD simulations is suggested. The Eoetvoes Univ., Inst. Theor. Phys. cluster consists of 137 Intel P4-1.7 GHz nodes. Gigabit Ethernet cards are used for nearest neighbor communication in a two-dimensional mesh. The sustained performance for dynamical staggered(wilson) quarks on large lattices is around 70(110) GFlops. The exceptional price/performance ratio is below $1/Mflop. (orig.)

  8. Arcade: A Web-Java Based Framework for Distributed Computing

    Science.gov (United States)

    Chen, Zhikai; Maly, Kurt; Mehrotra, Piyush; Zubair, Mohammad; Bushnell, Dennis M. (Technical Monitor)

    2000-01-01

    Distributed heterogeneous environments are being increasingly used to execute a variety of large size simulations and computational problems. We are developing Arcade, a web-based environment to design, execute, monitor, and control distributed applications. These targeted applications consist of independent heterogeneous modules which can be executed on a distributed heterogeneous environment. In this paper we describe the overall design of the system and discuss the prototype implementation of the core functionalities required to support such a framework.

  9. +Cloud: An Agent-Based Cloud Computing Platform

    OpenAIRE

    González, Roberto; Hernández de la Iglesia, Daniel; de la Prieta Pintado, Fernando; Gil González, Ana Belén

    2017-01-01

    Cloud computing is revolutionizing the services provided through the Internet, and is continually adapting itself in order to maintain the quality of its services. This study presents the platform +Cloud, which proposes a cloud environment for storing information and files by following the cloud paradigm. This study also presents Warehouse 3.0, a cloud-based application that has been developed to validate the services provided by +Cloud.

  10. MCPLOTS. A particle physics resource based on volunteer computing

    Energy Technology Data Exchange (ETDEWEB)

    Karneyeu, A. [Joint Inst. for Nuclear Research, Moscow (Russian Federation); Mijovic, L. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Irfu/SPP, CEA-Saclay, Gif-sur-Yvette (France); Prestel, S. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Lund Univ. (Sweden). Dept. of Astronomy and Theoretical Physics; Skands, P.Z. [European Organization for Nuclear Research (CERN), Geneva (Switzerland)

    2013-07-15

    The mcplots.cern.ch web site (MCPLOTS) provides a simple online repository of plots made with high-energy-physics event generators, comparing them to a wide variety of experimental data. The repository is based on the HEPDATA online database of experimental results and on the RIVET Monte Carlo analysis tool. The repository is continually updated and relies on computing power donated by volunteers, via the LHC rate at HOME 2.0 platform.

  11. MCPLOTS: a particle physics resource based on volunteer computing

    International Nuclear Information System (INIS)

    Karneyeu, A.; Mijovic, L.; Prestel, S.; Skands, P.Z.

    2014-01-01

    The mcplots.cern.ch web site (mcplots) provides a simple online repository of plots made with high-energy-physics event generators, comparing them to a wide variety of experimental data. The repository is based on the hepdata online database of experimental results and on the rivet Monte Carlo analysis tool. The repository is continually updated and relies on computing power donated by volunteers, via the lhc rate at home 2.0 platform. (orig.)

  12. Gamma spectrometric system based on the personal computer Pravetz-83

    International Nuclear Information System (INIS)

    Yanakiev, K; Grigorov, T.; Vuchkov, M.

    1985-01-01

    A gamma spectrometric system based on a personal microcomputer Pravets-85 is described. The analog modules are NIM standard. ADC data are stored in the memory of the computer via a DMA channel and a real-time data processing is possible. The results from a series of tests indicate that the performance of the system is comparable with that of comercially avalable computerized spectrometers Ortec and Canberra

  13. ARGOS-NT: A computer based emergency management system

    International Nuclear Information System (INIS)

    Hoe, S.; Thykier-Nielsen, S.; Steffensen, L.B.

    2000-01-01

    In case of a nuclear accident or a threat of a release the Danish Emergency Management Agency is responsible for actions to minimize the consequences in Danish territory. To provide an overview of the situation, a computer based system called ARGOS-NT has been developed in 1993/94. This paper gives an overview of the system with emphasis on the prognostic part of the system. An example calculation shows the importance of correct landscape modeling. (author)

  14. MCPLOTS. A particle physics resource based on volunteer computing

    International Nuclear Information System (INIS)

    Karneyeu, A.; Mijovic, L.; Prestel, S.

    2013-07-01

    The mcplots.cern.ch web site (MCPLOTS) provides a simple online repository of plots made with high-energy-physics event generators, comparing them to a wide variety of experimental data. The repository is based on the HEPDATA online database of experimental results and on the RIVET Monte Carlo analysis tool. The repository is continually updated and relies on computing power donated by volunteers, via the LHC rate at HOME 2.0 platform.

  15. USE OF ONTOLOGIES FOR KNOWLEDGE BASES CREATION TUTORING COMPUTER SYSTEMS

    OpenAIRE

    Cheremisina Lyubov

    2014-01-01

    This paper deals with the use of ontology for the use and development of intelligent tutoring systems. We consider the shortcomings of educational software and distance learning systems and the advantages of using ontology’s in their design. Actuality creates educational computer systems based on systematic knowledge. We consider classification of properties, use and benefits of ontology’s. Characterized approaches to the problem of ontology mapping, the first of which – manual mapping, the s...

  16. Why advanced computing? The key to space-based operations

    Science.gov (United States)

    Phister, Paul W., Jr.; Plonisch, Igor; Mineo, Jack

    2000-11-01

    The 'what is the requirement?' aspect of advanced computing and how it relates to and supports Air Force space-based operations is a key issue. In support of the Air Force Space Command's five major mission areas (space control, force enhancement, force applications, space support and mission support), two-fifths of the requirements have associated stringent computing/size implications. The Air Force Research Laboratory's 'migration to space' concept will eventually shift Science and Technology (S&T) dollars from predominantly airborne systems to airborne-and-space related S&T areas. One challenging 'space' area is in the development of sophisticated on-board computing processes for the next generation smaller, cheaper satellite systems. These new space systems (called microsats or nanosats) could be as small as a softball, yet perform functions that are currently being done by large, vulnerable ground-based assets. The Joint Battlespace Infosphere (JBI) concept will be used to manage the overall process of space applications coupled with advancements in computing. The JBI can be defined as a globally interoperable information 'space' which aggregates, integrates, fuses, and intelligently disseminates all relevant battlespace knowledge to support effective decision-making at all echelons of a Joint Task Force (JTF). This paper explores a single theme -- on-board processing is the best avenue to take advantage of advancements in high-performance computing, high-density memories, communications, and re-programmable architecture technologies. The goal is to break away from 'no changes after launch' design to a more flexible design environment that can take advantage of changing space requirements and needs while the space vehicle is 'on orbit.'

  17. An endohedral fullerene-based nuclear spin quantum computer

    International Nuclear Information System (INIS)

    Ju Chenyong; Suter, Dieter; Du Jiangfeng

    2011-01-01

    We propose a new scalable quantum computer architecture based on endohedral fullerene molecules. Qubits are encoded in the nuclear spins of the endohedral atoms, which posses even longer coherence times than the electron spins which are used as the qubits in previous proposals. To address the individual qubits, we use the hyperfine interaction, which distinguishes two modes (active and passive) of the nuclear spin. Two-qubit quantum gates are effectively implemented by employing the electronic dipolar interaction between adjacent molecules. The electron spins also assist in the qubit initialization and readout. Our architecture should be significantly easier to implement than earlier proposals for spin-based quantum computers, such as the concept of Kane [B.E. Kane, Nature 393 (1998) 133]. - Research highlights: → We propose an endohedral fullerene-based scalable quantum computer architecture. → Qubits are encoded on nuclear spins, while electron spins serve as auxiliaries. → Nuclear spins are individually addressed using the hyperfine interaction. → Two-qubit gates are implemented through the medium of electron spins.

  18. Standardized computer-based organized reporting of EEG

    DEFF Research Database (Denmark)

    Beniczky, Sándor; Aurlien, Harald; Brøgger, Jan C.

    2017-01-01

    Standardized terminology for computer-based assessment and reporting of EEG has been previously developed in Europe. The International Federation of Clinical Neurophysiology established a taskforce in 2013 to develop this further, and to reach international consensus. This work resulted in the se......Standardized terminology for computer-based assessment and reporting of EEG has been previously developed in Europe. The International Federation of Clinical Neurophysiology established a taskforce in 2013 to develop this further, and to reach international consensus. This work resulted...... in the second, revised version of SCORE (Standardized Computer-based Organized Reporting of EEG), which is presented in this paper. The revised terminology was implemented in a software package (SCORE EEG), which was tested in clinical practice on 12,160 EEG recordings. Standardized terms implemented in SCORE...... are used to report the features of clinical relevance, extracted while assessing the EEGs. Selection of the terms is context sensitive: initial choices determine the subsequently presented sets of additional choices. This process automatically generates a report and feeds these features into a database...

  19. Standardized computer-based organized reporting of EEG

    DEFF Research Database (Denmark)

    Beniczky, Sándor; Aurlien, Harald; Brøgger, Jan C.

    2017-01-01

    Standardized terminology for computer-based assessment and reporting of EEG has been previously developed in Europe. The International Federation of Clinical Neurophysiology established a taskforce in 2013 to develop this further, and to reach international consensus. This work resulted in the se......Standardized terminology for computer-based assessment and reporting of EEG has been previously developed in Europe. The International Federation of Clinical Neurophysiology established a taskforce in 2013 to develop this further, and to reach international consensus. This work resulted...... in the second, revised version of SCORE (Standardized Computer-based Organized Reporting of EEG), which is presented in this paper. The revised terminology was implemented in a software package (SCORE EEG), which was tested in clinical practice on 12,160 EEG recordings. Standardized terms implemented in SCORE....... In the end, the diagnostic significance is scored, using a standardized list of terms. SCORE has specific modules for scoring seizures (including seizure semiology and ictal EEG patterns), neonatal recordings (including features specific for this age group), and for Critical Care EEG Terminology. SCORE...

  20. Knowledge-based computer systems for radiotherapy planning.

    Science.gov (United States)

    Kalet, I J; Paluszynski, W

    1990-08-01

    Radiation therapy is one of the first areas of clinical medicine to utilize computers in support of routine clinical decision making. The role of the computer has evolved from simple dose calculations to elaborate interactive graphic three-dimensional simulations. These simulations can combine external irradiation from megavoltage photons, electrons, and particle beams with interstitial and intracavitary sources. With the flexibility and power of modern radiotherapy equipment and the ability of computer programs that simulate anything the machinery can do, we now face a challenge to utilize this capability to design more effective radiation treatments. How can we manage the increased complexity of sophisticated treatment planning? A promising approach will be to use artificial intelligence techniques to systematize our present knowledge about design of treatment plans, and to provide a framework for developing new treatment strategies. Far from replacing the physician, physicist, or dosimetrist, artificial intelligence-based software tools can assist the treatment planning team in producing more powerful and effective treatment plans. Research in progress using knowledge-based (AI) programming in treatment planning already has indicated the usefulness of such concepts as rule-based reasoning, hierarchical organization of knowledge, and reasoning from prototypes. Problems to be solved include how to handle continuously varying parameters and how to evaluate plans in order to direct improvements.

  1. Using computer-based training to facilitate radiation protection review

    International Nuclear Information System (INIS)

    Abercrombie, J.S.; Copenhaver, E.D.

    1989-01-01

    In a national laboratory setting, it is necessary to provide radiation protection overview and training to diverse parts of the laboratory population. This includes employees at research reactors, accelerators, waste facilities, radiochemical isotope processing, and analytical laboratories, among others. In addition, our own radiation protection and monitoring staffs must be trained. To assist in the implementation of this full range of training, ORNL has purchased prepackaged computer-based training in health physics and technical mathematics with training modules that can be selected from many topics. By selection of specific modules, appropriate radiation protection review packages can be determined to meet many individual program needs. Because our radiation protection personnel must have some previous radiation protection experience or the equivalent of an associate's degree in radiation protection for entry level, the computer-based training will serve primarily as review of major principles. Others may need very specific prior training to make the computer-based training effective in their work situations. 4 refs

  2. Computer vision based nacre thickness measurement of Tahitian pearls

    Science.gov (United States)

    Loesdau, Martin; Chabrier, Sébastien; Gabillon, Alban

    2017-03-01

    The Tahitian Pearl is the most valuable export product of French Polynesia contributing with over 61 million Euros to more than 50% of the total export income. To maintain its excellent reputation on the international market, an obligatory quality control for every pearl deemed for exportation has been established by the local government. One of the controlled quality parameters is the pearls nacre thickness. The evaluation is currently done manually by experts that are visually analyzing X-ray images of the pearls. In this article, a computer vision based approach to automate this procedure is presented. Even though computer vision based approaches for pearl nacre thickness measurement exist in the literature, the very specific features of the Tahitian pearl, namely the large shape variety and the occurrence of cavities, have so far not been considered. The presented work closes the. Our method consists of segmenting the pearl from X-ray images with a model-based approach, segmenting the pearls nucleus with an own developed heuristic circle detection and segmenting possible cavities with region growing. Out of the obtained boundaries, the 2-dimensional nacre thickness profile can be calculated. A certainty measurement to consider imaging and segmentation imprecisions is included in the procedure. The proposed algorithms are tested on 298 manually evaluated Tahitian pearls, showing that it is generally possible to automatically evaluate the nacre thickness of Tahitian pearls with computer vision. Furthermore the results show that the automatic measurement is more precise and faster than the manual one.

  3. Plancton: an opportunistic distributed computing project based on Docker containers

    Science.gov (United States)

    Concas, Matteo; Berzano, Dario; Bagnasco, Stefano; Lusso, Stefano; Masera, Massimo; Puccio, Maximiliano; Vallero, Sara

    2017-10-01

    The computing power of most modern commodity computers is far from being fully exploited by standard usage patterns. In this work we describe the development and setup of a virtual computing cluster based on Docker containers used as worker nodes. The facility is based on Plancton: a lightweight fire-and-forget background service. Plancton spawns and controls a local pool of Docker containers on a host with free resources, by constantly monitoring its CPU utilisation. It is designed to release the resources allocated opportunistically, whenever another demanding task is run by the host user, according to configurable policies. This is attained by killing a number of running containers. One of the advantages of a thin virtualization layer such as Linux containers is that they can be started almost instantly upon request. We will show how fast the start-up and disposal of containers eventually enables us to implement an opportunistic cluster based on Plancton daemons without a central control node, where the spawned Docker containers behave as job pilots. Finally, we will show how Plancton was configured to run up to 10 000 concurrent opportunistic jobs on the ALICE High-Level Trigger facility, by giving a considerable advantage in terms of management compared to virtual machines.

  4. Computational simulation in architectural and environmental acoustics methods and applications of wave-based computation

    CERN Document Server

    Sakamoto, Shinichi; Otsuru, Toru

    2014-01-01

    This book reviews a variety of methods for wave-based acoustic simulation and recent applications to architectural and environmental acoustic problems. Following an introduction providing an overview of computational simulation of sound environment, the book is in two parts: four chapters on methods and four chapters on applications. The first part explains the fundamentals and advanced techniques for three popular methods, namely, the finite-difference time-domain method, the finite element method, and the boundary element method, as well as alternative time-domain methods. The second part demonstrates various applications to room acoustics simulation, noise propagation simulation, acoustic property simulation for building components, and auralization. This book is a valuable reference that covers the state of the art in computational simulation for architectural and environmental acoustics.  

  5. Organization of the secure distributed computing based on multi-agent system

    Science.gov (United States)

    Khovanskov, Sergey; Rumyantsev, Konstantin; Khovanskova, Vera

    2018-04-01

    Nowadays developing methods for distributed computing is received much attention. One of the methods of distributed computing is using of multi-agent systems. The organization of distributed computing based on the conventional network computers can experience security threats performed by computational processes. Authors have developed the unified agent algorithm of control system of computing network nodes operation. Network PCs is used as computing nodes. The proposed multi-agent control system for the implementation of distributed computing allows in a short time to organize using of the processing power of computers any existing network to solve large-task by creating a distributed computing. Agents based on a computer network can: configure a distributed computing system; to distribute the computational load among computers operated agents; perform optimization distributed computing system according to the computing power of computers on the network. The number of computers connected to the network can be increased by connecting computers to the new computer system, which leads to an increase in overall processing power. Adding multi-agent system in the central agent increases the security of distributed computing. This organization of the distributed computing system reduces the problem solving time and increase fault tolerance (vitality) of computing processes in a changing computing environment (dynamic change of the number of computers on the network). Developed a multi-agent system detects cases of falsification of the results of a distributed system, which may lead to wrong decisions. In addition, the system checks and corrects wrong results.

  6. The computer-based control system of the NAC accelerator

    International Nuclear Information System (INIS)

    Burdzik, G.F.; Bouckaert, R.F.A.; Cloete, I.; Du Toit, J.S.; Kohler, I.H.; Truter, J.N.J.; Visser, K.

    1982-01-01

    The National Accelerator Centre (NAC) of the CSIR is building a two-stage accelerator which will provide charged-particle beams for the use in medical and research applications. The control system for this accelerator is based on three mini-computers and a CAMAC interfacing network. Closed-loop control is being relegated to the various subsystems of the accelerators, and the computers and CAMAC network will be used in the first instance for data transfer, monitoring and servicing of the control consoles. The processing power of the computers will be utilized for automating start-up and beam-change procedures, for providing flexible and convenient information at the control consoles, for fault diagnosis and for beam-optimizing procedures. Tasks of a localized or dedicated nature are being off-loaded onto microcomputers, which are being used either in front-end devices or as slaves to the mini-computers. On the control consoles only a few instruments for setting and monitoring variables are being provided, but these instruments are universally-linkable to any appropriate machine variable

  7. Industrial Personal Computer based Display for Nuclear Safety System

    International Nuclear Information System (INIS)

    Kim, Ji Hyeon; Kim, Aram; Jo, Jung Hee; Kim, Ki Beom; Cheon, Sung Hyun; Cho, Joo Hyun; Sohn, Se Do; Baek, Seung Min

    2014-01-01

    The safety display of nuclear system has been classified as important to safety (SIL:Safety Integrity Level 3). These days the regulatory agencies are imposing more strict safety requirements for digital safety display system. To satisfy these requirements, it is necessary to develop a safety-critical (SIL 4) grade safety display system. This paper proposes industrial personal computer based safety display system with safety grade operating system and safety grade display methods. The description consists of three parts, the background, the safety requirements and the proposed safety display system design. The hardware platform is designed using commercially available off-the-shelf processor board with back plane bus. The operating system is customized for nuclear safety display application. The display unit is designed adopting two improvement features, i.e., one is to provide two separate processors for main computer and display device using serial communication, and the other is to use Digital Visual Interface between main computer and display device. In this case the main computer uses minimized graphic functions for safety display. The display design is at the conceptual phase, and there are several open areas to be concreted for a solid system. The main purpose of this paper is to describe and suggest a methodology to develop a safety-critical display system and the descriptions are focused on the safety requirement point of view

  8. Industrial Personal Computer based Display for Nuclear Safety System

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Ji Hyeon; Kim, Aram; Jo, Jung Hee; Kim, Ki Beom; Cheon, Sung Hyun; Cho, Joo Hyun; Sohn, Se Do; Baek, Seung Min [KEPCO, Youngin (Korea, Republic of)

    2014-08-15

    The safety display of nuclear system has been classified as important to safety (SIL:Safety Integrity Level 3). These days the regulatory agencies are imposing more strict safety requirements for digital safety display system. To satisfy these requirements, it is necessary to develop a safety-critical (SIL 4) grade safety display system. This paper proposes industrial personal computer based safety display system with safety grade operating system and safety grade display methods. The description consists of three parts, the background, the safety requirements and the proposed safety display system design. The hardware platform is designed using commercially available off-the-shelf processor board with back plane bus. The operating system is customized for nuclear safety display application. The display unit is designed adopting two improvement features, i.e., one is to provide two separate processors for main computer and display device using serial communication, and the other is to use Digital Visual Interface between main computer and display device. In this case the main computer uses minimized graphic functions for safety display. The display design is at the conceptual phase, and there are several open areas to be concreted for a solid system. The main purpose of this paper is to describe and suggest a methodology to develop a safety-critical display system and the descriptions are focused on the safety requirement point of view.

  9. Intelligent Aggregation Based on Content Routing Scheme for Cloud Computing

    Directory of Open Access Journals (Sweden)

    Jiachen Xu

    2017-10-01

    Full Text Available Cloud computing has emerged as today’s most exciting computing paradigm for providing services using a shared framework, which opens a new door for solving the problems of the explosive growth of digital resource demands and their corresponding convenience. With the exponential growth of the number of data types and data size in so-called big data work, the backbone network is under great pressure due to its transmission capacity, which is lower than the growth of the data size and would seriously hinder the development of the network without an effective approach to solve this problem. In this paper, an Intelligent Aggregation based on a Content Routing (IACR scheme for cloud computing, which could reduce the amount of data in the network effectively and play a basic supporting role in the development of cloud computing, is first put forward. All in all, the main innovations in this paper are: (1 A framework for intelligent aggregation based on content routing is proposed, which can support aggregation based content routing; (2 The proposed IACR scheme could effectively route the high aggregation ratio data to the data center through the same routing path so as to effectively reduce the amount of data that the network transmits. The theoretical analyses experiments and results show that, compared with the previous original routing scheme, the IACR scheme can balance the load of the whole network, reduce the amount of data transmitted in the network by 41.8%, and reduce the transmission time by 31.6% in the same network with a more balanced network load.

  10. Water at silica/liquid water interfaces investigated by DFT-MD simulations

    Science.gov (United States)

    Gaigeot, Marie-Pierre

    This talk is dedicated to probing the microscopic structural organization of water at silica/liquid water interfaces including electrolytes by first principles DFT-based molecular dynamics simulations (DFT-MD). We will present our very recent DFT-MD simulations of electrolytic (KCl, NaCl, NaI) silica/liquid water interfaces in order to unravel the intertwined structural properties of water and electrolytes at the crystalline quartz/liquid water and amorphous silica/liquid water interfaces. DFT-MD simulations provide direct knowledge of the structural organization of water and the H-Bond network formed between the water molecules within the different water layers above the silica surface. One can furthermore extract vibrational signatures of the water molecules within the interfacial layers from the DFT-MD simulations, especially non-linear SFG (Sum Frequency generation) signatures that are active at solid/liquid interfaces. The strength of the simulated spectra is that a detailed analysis of the signatures in terms of the water/water H-Bond networks formed within the interfacial water layers and in terms of the water/silica or water/electrolytes H-Bond networks can be given. Comparisons of SFG spectra between quartz/water/electrolytes and amorphous silica/water/electrolytes interfaces allow us to definitely conclude on how the structural arrangements of liquid water at these electrolytic interfaces modulate the final spectroscopic signatures. Invited speaker.

  11. Learners’ views about cloud computing-based group activities

    Directory of Open Access Journals (Sweden)

    Yildirim Serkan

    2017-01-01

    Full Text Available Thanks to its use independently of time and place during the process of software development and by making it easier to access to information with mobile technologies, cloud based environments attracted the attention of education world and this technology started to be used in various activities. In this study, for programming education, the effects of extracurricular group assignments in cloud based environments on learners were evaluated in terms of group work satisfaction, ease of use and user satisfaction. Within the scope of computer programming education lasting eight weeks, a total of 100 students participated in the study including 34 men and 66 women. Participants were divided into groups of at least three people considering the advantages of cooperative learning in programming education. In this study carried out in both conventional and cloud based environments, between groups factorial design was used as research design. The data collected by questionnaires of opinions of group work were examined with quantitative analysis method. According to the study results extracurricular learning activities as group activity created satisfaction. However, perceptions of easy use of the environment and user satisfaction were partly positive. Despite the similar understandings; male participants were easier to perceive use of cloud computing based environments. Some variables such as class level, satisfaction, computer and internet usage time do not have any effect on satisfaction and perceptions of ease of use. Evening class students stated that they found it easy to use cloud based learning environments and became more satisfied with using these environments besides being happier with group work than daytime students.

  12. Identifying systematic DFT errors in catalytic reactions

    DEFF Research Database (Denmark)

    Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs

    2015-01-01

    Using CO2 reduction reactions as examples, we present a widely applicable method for identifying the main source of errors in density functional theory (DFT) calculations. The method has broad applications for error correction in DFT calculations in general, as it relies on the dependence...... of the applied exchange–correlation functional on the reaction energies rather than on errors versus the experimental data. As a result, improved energy corrections can now be determined for both gas phase and adsorbed reaction species, particularly interesting within heterogeneous catalysis. We show...... that for the CO2 reduction reactions, the main source of error is associated with the C[double bond, length as m-dash]O bonds and not the typically energy corrected OCO backbone....

  13. Customizable Computer-Based Interaction Analysis for Coaching and Self-Regulation in Synchronous CSCL Systems

    Science.gov (United States)

    Lonchamp, Jacques

    2010-01-01

    Computer-based interaction analysis (IA) is an automatic process that aims at understanding a computer-mediated activity. In a CSCL system, computer-based IA can provide information directly to learners for self-assessment and regulation and to tutors for coaching support. This article proposes a customizable computer-based IA approach for a…

  14. Towards Modeling False Memory With Computational Knowledge Bases.

    Science.gov (United States)

    Li, Justin; Kohanyi, Emma

    2017-01-01

    One challenge to creating realistic cognitive models of memory is the inability to account for the vast common-sense knowledge of human participants. Large computational knowledge bases such as WordNet and DBpedia may offer a solution to this problem but may pose other challenges. This paper explores some of these difficulties through a semantic network spreading activation model of the Deese-Roediger-McDermott false memory task. In three experiments, we show that these knowledge bases only capture a subset of human associations, while irrelevant information introduces noise and makes efficient modeling difficult. We conclude that the contents of these knowledge bases must be augmented and, more important, that the algorithms must be refined and optimized, before large knowledge bases can be widely used for cognitive modeling. Copyright © 2016 Cognitive Science Society, Inc.

  15. The Computer Student Worksheet Based Mathematical Literacy for Statistics

    Science.gov (United States)

    Manoy, J. T.; Indarasati, N. A.

    2018-01-01

    The student worksheet is one of media teaching which is able to improve teaching an activity in the classroom. Indicators in mathematical literacy were included in a student worksheet is able to help the students for applying the concept in daily life. Then, the use of computers in learning can create learning with environment-friendly. This research used developmental research which was Thiagarajan (Four-D) development design. There are 4 stages in the Four-D, define, design, develop, and disseminate. However, this research was finish until the third stage, develop stage. The computer student worksheet based mathematical literacy for statistics executed good quality. This student worksheet is achieving the criteria if able to achieve three aspects, validity, practicality, and effectiveness. The subject in this research was the students at The 1st State Senior High School of Driyorejo, Gresik, grade eleven of The 5th Mathematics and Natural Sciences. The computer student worksheet products based mathematical literacy for statistics executed good quality, while it achieved the aspects for validity, practical, and effectiveness. This student worksheet achieved the validity aspects with an average of 3.79 (94.72%), and practical aspects with an average of 2.85 (71.43%). Besides, it achieved the effectiveness aspects with a percentage of the classical complete students of 94.74% and a percentage of the student positive response of 75%.

  16. Demonstration of optical computing logics based on binary decision diagram.

    Science.gov (United States)

    Lin, Shiyun; Ishikawa, Yasuhiko; Wada, Kazumi

    2012-01-16

    Optical circuits are low power consumption and fast speed alternatives for the current information processing based on transistor circuits. However, because of no transistor function available in optics, the architecture for optical computing should be chosen that optics prefers. One of which is Binary Decision Diagram (BDD), where signal is processed by sending an optical signal from the root through a serial of switching nodes to the leaf (terminal). Speed of optical computing is limited by either transmission time of optical signals from the root to the leaf or switching time of a node. We have designed and experimentally demonstrated 1-bit and 2-bit adders based on the BDD architecture. The switching nodes are silicon ring resonators with a modulation depth of 10 dB and the states are changed by the plasma dispersion effect. The quality, Q of the rings designed is 1500, which allows fast transmission of signal, e.g., 1.3 ps calculated by a photon escaping time. A total processing time is thus analyzed to be ~9 ps for a 2-bit adder and would scales linearly with the number of bit. It is two orders of magnitude faster than the conventional CMOS circuitry, ~ns scale of delay. The presented results show the potential of fast speed optical computing circuits.

  17. Some computer simulations based on the linear relative risk model

    International Nuclear Information System (INIS)

    Gilbert, E.S.

    1991-10-01

    This report presents the results of computer simulations designed to evaluate and compare the performance of the likelihood ratio statistic and the score statistic for making inferences about the linear relative risk mode. The work was motivated by data on workers exposed to low doses of radiation, and the report includes illustration of several procedures for obtaining confidence limits for the excess relative risk coefficient based on data from three studies of nuclear workers. The computer simulations indicate that with small sample sizes and highly skewed dose distributions, asymptotic approximations to the score statistic or to the likelihood ratio statistic may not be adequate. For testing the null hypothesis that the excess relative risk is equal to zero, the asymptotic approximation to the likelihood ratio statistic was adequate, but use of the asymptotic approximation to the score statistic rejected the null hypothesis too often. Frequently the likelihood was maximized at the lower constraint, and when this occurred, the asymptotic approximations for the likelihood ratio and score statistics did not perform well in obtaining upper confidence limits. The score statistic and likelihood ratio statistics were found to perform comparably in terms of power and width of the confidence limits. It is recommended that with modest sample sizes, confidence limits be obtained using computer simulations based on the score statistic. Although nuclear worker studies are emphasized in this report, its results are relevant for any study investigating linear dose-response functions with highly skewed exposure distributions. 22 refs., 14 tabs

  18. IMPACT OF COMPUTER BASED ONLINE ENTREPRENEURSHIP DISTANCE EDUCATION IN INDIA

    Directory of Open Access Journals (Sweden)

    Bhagwan SHREE RAM

    2012-07-01

    Full Text Available The success of Indian enterprises and professionals in the computer and information technology (CIT domain during the twenty year has been spectacular. Entrepreneurs, bureaucrats and technocrats are now advancing views about how India can ride CIT bandwagon and leapfrog into a knowledge-based economy in the area of entrepreneurship distance education on-line. Isolated instances of remotely located villagers sending and receiving email messages, effective application of mobile communications and surfing the Internet are being promoted as examples of how the nation can achieve this transformation, while vanquishing socio-economic challenges such as illiteracy, high growth of population, poverty, and the digital divide along the way. Likewise, even while a small fraction of the urban population in India has access to computers and the Internet, e-governance is being projected as the way of the future. There is no dearth of fascinating stories about CIT enabled changes, yet there is little discussion about whether such changes are effective and sustainable in the absence of the basic infrastructure that is accessible to the citizens of more advanced economies. When used appropriately, different CITs are said to help expand access to entrepreneurship distance education, strengthen the relevance of education to the increasingly digital workplace, and raise technical and managerial educational quality by, among others, helping make teaching and learning into an engaging, active process connected to real life. This research paper investigates on the impact of computer based online entrepreneurship distance education in India.

  19. Dataflow-Based Mapping of Computer Vision Algorithms onto FPGAs

    Directory of Open Access Journals (Sweden)

    Ivan Corretjer

    2007-01-01

    Full Text Available We develop a design methodology for mapping computer vision algorithms onto an FPGA through the use of coarse-grain reconfigurable dataflow graphs as a representation to guide the designer. We first describe a new dataflow modeling technique called homogeneous parameterized dataflow (HPDF, which effectively captures the structure of an important class of computer vision applications. This form of dynamic dataflow takes advantage of the property that in a large number of image processing applications, data production and consumption rates can vary, but are equal across dataflow graph edges for any particular application iteration. After motivating and defining the HPDF model of computation, we develop an HPDF-based design methodology that offers useful properties in terms of verifying correctness and exposing performance-enhancing transformations; we discuss and address various challenges in efficiently mapping an HPDF-based application representation into target-specific HDL code; and we present experimental results pertaining to the mapping of a gesture recognition application onto the Xilinx Virtex II FPGA.

  20. Fail-safe computer-based plant protection systems

    International Nuclear Information System (INIS)

    Keats, A.B.

    1983-01-01

    A fail-safe mode of operation for computers used in nuclear reactor protection systems was first evolved in the UK for application to a sodium cooled fast reactor. The fail-safe properties of both the hardware and the software were achieved by permanently connecting test signals to some of the multiplexed inputs. This results in an unambiguous data pattern, each time the inputs are sequentially scanned by the multiplexer. The ''test inputs'' simulate transient excursions beyond defined safe limits. The alternating response of the trip algorithms to the ''out-of-limits'' test signals and the normal plant measurements is recognised by hardwired pattern recognition logic external to the computer system. For more general application to plant protection systems, a ''Test Signal Generator'' (TSG) is used to compute and generate test signals derived from prevailing operational conditions. The TSG, from its knowledge of the sensitivity of the trip algorithm to each of the input variables, generates a ''test disturbance'' which is superimposed upon each variable in turn, to simulate a transient excursion beyond the safe limits. The ''tripped'' status yielded by the trip algorithm when using data from a ''disturbed'' input forms part of a pattern determined by the order in which the disturbances are applied to the multiplexer inputs. The data pattern formed by the interleaved test disturbances is again recognised by logic external to the protection system's computers. This fail-safe mode of operation of computer-based protection systems provides a powerful defence against common-mode failure. It also reduces the importance of software verification in the licensing procedure. (author)

  1. Computer based C and I systems in Indian PHWRs

    International Nuclear Information System (INIS)

    Govindarajan, G.; Sharma, M.P.

    1997-01-01

    Benefits of programmable digital technology have been well recognized and employment of computer based systems in Indian PHWRs has evolved in a phased manner, keeping in view the regulatory requirements for their use. In the initial phase some operator information functions and control of on-power fuel handling system were implemented and then some systems performing control and safety functions have been employed. The availability of powerful microcomputer hardware at reasonable cost and indigenous capability in design and execution has encouraged wider use of digital technology in the nuclear power programme. To achieve the desired level of quality and reliability, the hardware modules for the implementation of these systems in the plants under construction, have been standardized and methodology for software verification and validation has been evolved. A large number of C and I functions including those for equipment diagnostics are being implemented. The paper describes the various applications of computers in Indian NPPs and their current status of implementation. (author)

  2. Nanotube devices based crossbar architecture: toward neuromorphic computing

    International Nuclear Information System (INIS)

    Zhao, W S; Gamrat, C; Agnus, G; Derycke, V; Filoramo, A; Bourgoin, J-P

    2010-01-01

    Nanoscale devices such as carbon nanotube and nanowires based transistors, memristors and molecular devices are expected to play an important role in the development of new computing architectures. While their size represents a decisive advantage in terms of integration density, it also raises the critical question of how to efficiently address large numbers of densely integrated nanodevices without the need for complex multi-layer interconnection topologies similar to those used in CMOS technology. Two-terminal programmable devices in crossbar geometry seem particularly attractive, but suffer from severe addressing difficulties due to cross-talk, which implies complex programming procedures. Three-terminal devices can be easily addressed individually, but with limited gain in terms of interconnect integration. We show how optically gated carbon nanotube devices enable efficient individual addressing when arranged in a crossbar geometry with shared gate electrodes. This topology is particularly well suited for parallel programming or learning in the context of neuromorphic computing architectures.

  3. A Computer- Based Digital Signal Processing for Nuclear Scintillator Detectors

    International Nuclear Information System (INIS)

    Ashour, M.A.; Abo Shosha, A.M.

    2000-01-01

    In this paper, a Digital Signal Processing (DSP) Computer-based system for the nuclear scintillation signals with exponential decay is presented. The main objective of this work is to identify the characteristics of the acquired signals smoothly, this can be done by transferring the signal environment from random signal domain to deterministic domain using digital manipulation techniques. The proposed system consists of two major parts. The first part is the high performance data acquisition system (DAQ) that depends on a multi-channel Logic Scope. Which is interfaced with the host computer through the General Purpose Interface Board (GPIB) Ver. IEEE 488.2. Also, a Graphical User Interface (GUI) has been designed for this purpose using the graphical programming facilities. The second of the system is the DSP software Algorithm which analyses, demonstrates, monitoring these data to obtain the main characteristics of the acquired signals; the amplitude, the pulse count, the pulse width, decay factor, and the arrival time

  4. Monitoring system of multiple fire fighting based on computer vision

    Science.gov (United States)

    Li, Jinlong; Wang, Li; Gao, Xiaorong; Wang, Zeyong; Zhao, Quanke

    2010-10-01

    With the high demand of fire control in spacious buildings, computer vision is playing a more and more important role. This paper presents a new monitoring system of multiple fire fighting based on computer vision and color detection. This system can adjust to the fire position and then extinguish the fire by itself. In this paper, the system structure, working principle, fire orientation, hydrant's angle adjusting and system calibration are described in detail; also the design of relevant hardware and software is introduced. At the same time, the principle and process of color detection and image processing are given as well. The system runs well in the test, and it has high reliability, low cost, and easy nodeexpanding, which has a bright prospect of application and popularization.

  5. Mechatronic Model Based Computed Torque Control of a Parallel Manipulator

    Directory of Open Access Journals (Sweden)

    Zhiyong Yang

    2008-11-01

    Full Text Available With high speed and accuracy the parallel manipulators have wide application in the industry, but there still exist many difficulties in the actual control process because of the time-varying and coupling. Unfortunately, the present-day commercial controlles cannot provide satisfying performance for its single axis linear control only. Therefore, aimed at a novel 2-DOF (Degree of Freedom parallel manipulator called Diamond 600, a motor-mechanism coupling dynamic model based control scheme employing the computed torque control algorithm are presented in this paper. First, the integrated dynamic coupling model is deduced, according to equivalent torques between the mechanical structure and the PM (Permanent Magnetism servomotor. Second, computed torque controller is described in detail for the above proposed model. At last, a series of numerical simulations and experiments are carried out to test the effectiveness of the system, and the results verify the favourable tracking ability and robustness.

  6. Mechatronic Model Based Computed Torque Control of a Parallel Manipulator

    Directory of Open Access Journals (Sweden)

    Zhiyong Yang

    2008-03-01

    Full Text Available With high speed and accuracy the parallel manipulators have wide application in the industry, but there still exist many difficulties in the actual control process because of the time-varying and coupling. Unfortunately, the present-day commercial controlles cannot provide satisfying performance for its single axis linear control only. Therefore, aimed at a novel 2-DOF (Degree of Freedom parallel manipulator called Diamond 600, a motor-mechanism coupling dynamic model based control scheme employing the computed torque control algorithm are presented in this paper. First, the integrated dynamic coupling model is deduced, according to equivalent torques between the mechanical structure and the PM (Permanent Magnetism servomotor. Second, computed torque controller is described in detail for the above proposed model. At last, a series of numerical simulations and experiments are carried out to test the effectiveness of the system, and the results verify the favourable tracking ability and robustness.

  7. Man-machine interfaces analysis system based on computer simulation

    International Nuclear Information System (INIS)

    Chen Xiaoming; Gao Zuying; Zhou Zhiwei; Zhao Bingquan

    2004-01-01

    The paper depicts a software assessment system, Dynamic Interaction Analysis Support (DIAS), based on computer simulation technology for man-machine interfaces (MMI) of a control room. It employs a computer to simulate the operation procedures of operations on man-machine interfaces in a control room, provides quantified assessment, and at the same time carries out analysis on operational error rate of operators by means of techniques for human error rate prediction. The problems of placing man-machine interfaces in a control room and of arranging instruments can be detected from simulation results. DIAS system can provide good technical supports to the design and improvement of man-machine interfaces of the main control room of a nuclear power plant

  8. A Nuclear Safety System based on Industrial Computer

    International Nuclear Information System (INIS)

    Kim, Ji Hyeon; Oh, Do Young; Lee, Nam Hoon; Kim, Chang Ho; Kim, Jae Hack

    2011-01-01

    The Plant Protection System(PPS), a nuclear safety Instrumentation and Control (I and C) system for Nuclear Power Plants(NPPs), generates reactor trip on abnormal reactor condition. The Core Protection Calculator System (CPCS) is a safety system that generates and transmits the channel trip signal to the PPS on an abnormal condition. Currently, these systems are designed on the Programmable Logic Controller(PLC) based system and it is necessary to consider a new system platform to adapt simpler system configuration and improved software development process. The CPCS was the first implementation using a micro computer in a nuclear power plant safety protection system in 1980 which have been deployed in Ulchin units 3,4,5,6 and Younggwang units 3,4,5,6. The CPCS software was developed in the Concurrent Micro5 minicomputer using assembly language and embedded into the Concurrent 3205 computer. Following the micro computer based CPCS, PLC based Common-Q platform has been used for the ShinKori/ShinWolsong units 1,2 PPS and CPCS, and the POSAFE-Q PLC platform is used for the ShinUlchin units 1,2 PPS and CPCS. In developing the next generation safety system platform, several factors (e.g., hardware/software reliability, flexibility, licensibility and industrial support) can be considered. This paper suggests an Industrial Computer(IC) based protection system that can be developed with improved flexibility without losing system reliability. The IC based system has the advantage of a simple system configuration with optimized processor boards because of improved processor performance and unlimited interoperability between the target system and development system that use commercial CASE tools. This paper presents the background to selecting the IC based system with a case study design of the CPCS. Eventually, this kind of platform can be used for nuclear power plant safety systems like the PPS, CPCS, Qualified Indication and Alarm . Pami(QIAS-P), and Engineering Safety

  9. A Nuclear Safety System based on Industrial Computer

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Ji Hyeon; Oh, Do Young; Lee, Nam Hoon; Kim, Chang Ho; Kim, Jae Hack [Korea Electric Power Corporation Engineering and Construction, Daejeon (Korea, Republic of)

    2011-05-15

    The Plant Protection System(PPS), a nuclear safety Instrumentation and Control (I and C) system for Nuclear Power Plants(NPPs), generates reactor trip on abnormal reactor condition. The Core Protection Calculator System (CPCS) is a safety system that generates and transmits the channel trip signal to the PPS on an abnormal condition. Currently, these systems are designed on the Programmable Logic Controller(PLC) based system and it is necessary to consider a new system platform to adapt simpler system configuration and improved software development process. The CPCS was the first implementation using a micro computer in a nuclear power plant safety protection system in 1980 which have been deployed in Ulchin units 3,4,5,6 and Younggwang units 3,4,5,6. The CPCS software was developed in the Concurrent Micro5 minicomputer using assembly language and embedded into the Concurrent 3205 computer. Following the micro computer based CPCS, PLC based Common-Q platform has been used for the ShinKori/ShinWolsong units 1,2 PPS and CPCS, and the POSAFE-Q PLC platform is used for the ShinUlchin units 1,2 PPS and CPCS. In developing the next generation safety system platform, several factors (e.g., hardware/software reliability, flexibility, licensibility and industrial support) can be considered. This paper suggests an Industrial Computer(IC) based protection system that can be developed with improved flexibility without losing system reliability. The IC based system has the advantage of a simple system configuration with optimized processor boards because of improved processor performance and unlimited interoperability between the target system and development system that use commercial CASE tools. This paper presents the background to selecting the IC based system with a case study design of the CPCS. Eventually, this kind of platform can be used for nuclear power plant safety systems like the PPS, CPCS, Qualified Indication and Alarm . Pami(QIAS-P), and Engineering Safety

  10. Spectroscopic investigation on structure (monomer and dimer), molecular characteristics and comparative study on vibrational analysis of picolinic and isonicotinic acids using experimental and theoretical (DFT & IVP) methods

    Science.gov (United States)

    Ramesh, Gaddam; Reddy, Byru Venkatram

    2018-05-01

    In this investigation, the monomeric structure is determined for picolinic and isonicotinic acids based on geometry optimization for one of the four possible conformers and intramolecular hydrogen bond of Osbnd H⋯O using density functional theory (DFT) employing B3LYP functional supplemented with 6-311++G(d,p) basis set. Using this optimized monomeric form, the dimer structure is determined based on minimum energy and length of hydrogen bonds obtained for two possible dimeric forms yielded due to head-to-tail intermolecular Osbnd H⋯N hydrogen bond (dimer 1) linkage and tail-to -tail intermolecular Osbnd H⋯O hydrogen bond (dimer 2) linkage between pyridine ring and carboxyl group. The structure parameters obtained for monomer and dimer forms are in good agreement with the experimental literature values. The vibrational assignments have been made unambiguously for all the vibrations from FTIR and FT-Raman spectra based on the potential energy distribution (PED) and eigen vectors obtained in DFT and inverse vibrational problem (IVP) computations. The rms error between the observed and scaled frequencies is 7.7 and 9.4 cm-1 for PIA and INA, respectively. A 74-element modified valence force field is derived by Wilson's GF matrix method using 58 experimental frequencies of the two molecules in overlay least-squares technique. The average error between observed and computed frequencies by this method is calculated to be 10.39 cm-1. The results of both DFT and IVP computations yielded good agreement between observed and calculated frequencies. The NLO behaviour using hyperpolarizability values; and HOMO and LUMO energies; of the two molecules are investigated by DFT. Charge density distribution and site of chemical reactivity of the molecules are studied by molecular electrostatic surface potential (MESP). Stability of the molecules arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO

  11. Interactive computer-assisted instruction in acid-base physiology for mobile computer platforms.

    Science.gov (United States)

    Longmuir, Kenneth J

    2014-03-01

    In this project, the traditional lecture hall presentation of acid-base physiology in the first-year medical school curriculum was replaced by interactive, computer-assisted instruction designed primarily for the iPad and other mobile computer platforms. Three learning modules were developed, each with ∼20 screens of information, on the subjects of the CO2-bicarbonate buffer system, other body buffer systems, and acid-base disorders. Five clinical case modules were also developed. For the learning modules, the interactive, active learning activities were primarily step-by-step learner control of explanations of complex physiological concepts, usually presented graphically. For the clinical cases, the active learning activities were primarily question-and-answer exercises that related clinical findings to the relevant basic science concepts. The student response was remarkably positive, with the interactive, active learning aspect of the instruction cited as the most important feature. Also, students cited the self-paced instruction, extensive use of interactive graphics, and side-by-side presentation of text and graphics as positive features. Most students reported that it took less time to study the subject matter with this online instruction compared with subject matter presented in the lecture hall. However, the approach to learning was highly examination driven, with most students delaying the study of the subject matter until a few days before the scheduled examination. Wider implementation of active learning computer-assisted instruction will require that instructors present subject matter interactively, that students fully embrace the responsibilities of independent learning, and that institutional administrations measure instructional effort by criteria other than scheduled hours of instruction.

  12. Security Considerations and Recommendations in Computer-Based Testing

    Directory of Open Access Journals (Sweden)

    Saleh M. Al-Saleem

    2014-01-01

    Full Text Available Many organizations and institutions around the globe are moving or planning to move their paper-and-pencil based testing to computer-based testing (CBT. However, this conversion will not be the best option for all kinds of exams and it will require significant resources. These resources may include the preparation of item banks, methods for test delivery, procedures for test administration, and last but not least test security. Security aspects may include but are not limited to the identification and authentication of examinee, the risks that are associated with cheating on the exam, and the procedures related to test delivery to the examinee. This paper will mainly investigate the security considerations associated with CBT and will provide some recommendations for the security of these kinds of tests. We will also propose a palm-based biometric authentication system incorporated with basic authentication system (username/password in order to check the identity and authenticity of the examinee.

  13. Security considerations and recommendations in computer-based testing.

    Science.gov (United States)

    Al-Saleem, Saleh M; Ullah, Hanif

    2014-01-01

    Many organizations and institutions around the globe are moving or planning to move their paper-and-pencil based testing to computer-based testing (CBT). However, this conversion will not be the best option for all kinds of exams and it will require significant resources. These resources may include the preparation of item banks, methods for test delivery, procedures for test administration, and last but not least test security. Security aspects may include but are not limited to the identification and authentication of examinee, the risks that are associated with cheating on the exam, and the procedures related to test delivery to the examinee. This paper will mainly investigate the security considerations associated with CBT and will provide some recommendations for the security of these kinds of tests. We will also propose a palm-based biometric authentication system incorporated with basic authentication system (username/password) in order to check the identity and authenticity of the examinee.

  14. Resistive content addressable memory based in-memory computation architecture

    KAUST Repository

    Salama, Khaled N.; Zidan, Mohammed A.; Kurdahi, Fadi; Eltawil, Ahmed M.

    2016-01-01

    Various examples are provided examples related to resistive content addressable memory (RCAM) based in-memory computation architectures. In one example, a system includes a content addressable memory (CAM) including an array of cells having a memristor based crossbar and an interconnection switch matrix having a gateless memristor array, which is coupled to an output of the CAM. In another example, a method, includes comparing activated bit values stored a key register with corresponding bit values in a row of a CAM, setting a tag bit value to indicate that the activated bit values match the corresponding bit values, and writing masked key bit values to corresponding bit locations in the row of the CAM based on the tag bit value.

  15. Resistive content addressable memory based in-memory computation architecture

    KAUST Repository

    Salama, Khaled N.

    2016-12-08

    Various examples are provided examples related to resistive content addressable memory (RCAM) based in-memory computation architectures. In one example, a system includes a content addressable memory (CAM) including an array of cells having a memristor based crossbar and an interconnection switch matrix having a gateless memristor array, which is coupled to an output of the CAM. In another example, a method, includes comparing activated bit values stored a key register with corresponding bit values in a row of a CAM, setting a tag bit value to indicate that the activated bit values match the corresponding bit values, and writing masked key bit values to corresponding bit locations in the row of the CAM based on the tag bit value.

  16. Image based Monte Carlo modeling for computational phantom

    International Nuclear Information System (INIS)

    Cheng, M.; Wang, W.; Zhao, K.; Fan, Y.; Long, P.; Wu, Y.

    2013-01-01

    Full text of the publication follows. The evaluation on the effects of ionizing radiation and the risk of radiation exposure on human body has been becoming one of the most important issues for radiation protection and radiotherapy fields, which is helpful to avoid unnecessary radiation and decrease harm to human body. In order to accurately evaluate the dose on human body, it is necessary to construct more realistic computational phantom. However, manual description and verification of the models for Monte Carlo (MC) simulation are very tedious, error-prone and time-consuming. In addition, it is difficult to locate and fix the geometry error, and difficult to describe material information and assign it to cells. MCAM (CAD/Image-based Automatic Modeling Program for Neutronics and Radiation Transport Simulation) was developed as an interface program to achieve both CAD- and image-based automatic modeling. The advanced version (Version 6) of MCAM can achieve automatic conversion from CT/segmented sectioned images to computational phantoms such as MCNP models. Imaged-based automatic modeling program(MCAM6.0) has been tested by several medical images and sectioned images. And it has been applied in the construction of Rad-HUMAN. Following manual segmentation and 3D reconstruction, a whole-body computational phantom of Chinese adult female called Rad-HUMAN was created by using MCAM6.0 from sectioned images of a Chinese visible human dataset. Rad-HUMAN contains 46 organs/tissues, which faithfully represented the average anatomical characteristics of the Chinese female. The dose conversion coefficients (Dt/Ka) from kerma free-in-air to absorbed dose of Rad-HUMAN were calculated. Rad-HUMAN can be applied to predict and evaluate dose distributions in the Treatment Plan System (TPS), as well as radiation exposure for human body in radiation protection. (authors)

  17. Standardized Computer-based Organized Reporting of EEG: SCORE

    Science.gov (United States)

    Beniczky, Sándor; Aurlien, Harald; Brøgger, Jan C; Fuglsang-Frederiksen, Anders; Martins-da-Silva, António; Trinka, Eugen; Visser, Gerhard; Rubboli, Guido; Hjalgrim, Helle; Stefan, Hermann; Rosén, Ingmar; Zarubova, Jana; Dobesberger, Judith; Alving, Jørgen; Andersen, Kjeld V; Fabricius, Martin; Atkins, Mary D; Neufeld, Miri; Plouin, Perrine; Marusic, Petr; Pressler, Ronit; Mameniskiene, Ruta; Hopfengärtner, Rüdiger; Emde Boas, Walter; Wolf, Peter

    2013-01-01

    The electroencephalography (EEG) signal has a high complexity, and the process of extracting clinically relevant features is achieved by visual analysis of the recordings. The interobserver agreement in EEG interpretation is only moderate. This is partly due to the method of reporting the findings in free-text format. The purpose of our endeavor was to create a computer-based system for EEG assessment and reporting, where the physicians would construct the reports by choosing from predefined elements for each relevant EEG feature, as well as the clinical phenomena (for video-EEG recordings). A working group of EEG experts took part in consensus workshops in Dianalund, Denmark, in 2010 and 2011. The faculty was approved by the Commission on European Affairs of the International League Against Epilepsy (ILAE). The working group produced a consensus proposal that went through a pan-European review process, organized by the European Chapter of the International Federation of Clinical Neurophysiology. The Standardised Computer-based Organised Reporting of EEG (SCORE) software was constructed based on the terms and features of the consensus statement and it was tested in the clinical practice. The main elements of SCORE are the following: personal data of the patient, referral data, recording conditions, modulators, background activity, drowsiness and sleep, interictal findings, “episodes” (clinical or subclinical events), physiologic patterns, patterns of uncertain significance, artifacts, polygraphic channels, and diagnostic significance. The following specific aspects of the neonatal EEGs are scored: alertness, temporal organization, and spatial organization. For each EEG finding, relevant features are scored using predefined terms. Definitions are provided for all EEG terms and features. SCORE can potentially improve the quality of EEG assessment and reporting; it will help incorporate the results of computer-assisted analysis into the report, it will make

  18. Computer-Based Tools for Evaluating Graphical User Interfaces

    Science.gov (United States)

    Moore, Loretta A.

    1997-01-01

    The user interface is the component of a software system that connects two very complex system: humans and computers. Each of these two systems impose certain requirements on the final product. The user is the judge of the usability and utility of the system; the computer software and hardware are the tools with which the interface is constructed. Mistakes are sometimes made in designing and developing user interfaces because the designers and developers have limited knowledge about human performance (e.g., problem solving, decision making, planning, and reasoning). Even those trained in user interface design make mistakes because they are unable to address all of the known requirements and constraints on design. Evaluation of the user inter-face is therefore a critical phase of the user interface development process. Evaluation should not be considered the final phase of design; but it should be part of an iterative design cycle with the output of evaluation being feed back into design. The goal of this research was to develop a set of computer-based tools for objectively evaluating graphical user interfaces. The research was organized into three phases. The first phase resulted in the development of an embedded evaluation tool which evaluates the usability of a graphical user interface based on a user's performance. An expert system to assist in the design and evaluation of user interfaces based upon rules and guidelines was developed during the second phase. During the final phase of the research an automatic layout tool to be used in the initial design of graphical inter- faces was developed. The research was coordinated with NASA Marshall Space Flight Center's Mission Operations Laboratory's efforts in developing onboard payload display specifications for the Space Station.

  19. Computer-based systems important to safety (COMPSIS) - Reporting guidelines

    International Nuclear Information System (INIS)

    1999-07-01

    The objective of this procedure is to help the user to prepare an COMPSIS report on an event so that important lessons learned are most efficiently transferred to the database. This procedure focuses on the content of the information to be provided in the report rather than on its format. The established procedure follows to large extend the procedure chosen by the IRS incident reporting system. However this database is built for I and C equipment with the purpose of the event report database to collect and disseminate information on events of significance involving Computer-Based Systems important to safety in nuclear power plants, and feedback conclusions and lessons learnt from such events. For events where human performance is dominant to draw lessons, more detailed guidance on the specific information that should be supplied is spelled out in the present procedure. This guidance differs somewhat from that for the provision of technical information, and takes into account that the engineering world is usually less familiar with human behavioural analysis than with technical analysis. The events to be reported to the COMPSIS database should be based on the national reporting criteria in the participating member countries. The aim is that all reports including computer based systems that meet each country reporting criteria should be reported. The database should give a broad picture of events/incidents occurring in operation with computer control systems. As soon as an event has been identified, the insights and lessons learnt to be conveyed to the international nuclear community shall be clearly identified. On the basis of the description of the event, the event shall be analyzed in detail under the aspect of direct and potential impact to plant safety functions. The first part should show the common involvement of operation and safety systems and the second part should show the special aspects of I and C functions, hardware and software

  20. Computerbasiert prüfen [Computer-based Assessment

    Directory of Open Access Journals (Sweden)

    Frey, Peter

    2006-08-01

    Full Text Available [english] Computer-based testing in medical education offers new perspectives. Advantages are sequential or adaptive testing, integration of movies or sound, rapid feedback to candidates and management of web-based question banks. Computer-based testing can also be implemented in an OSCE examination. In e-learning environments formative self-assessment are often implemented and gives helpful feedbacks to learners. Disadvantages in high-stake exams are the high requirements as well for the quality of testing (e.g. standard setting as additionally for the information technology and especially for security. [german] Computerbasierte Prüfungen im Medizinstudium eröffnen neue Möglichkeiten. Vorteile solcher Prüfungen liegen im sequentiellen oder adaptiven Prüfen, in der Integration von Bewegtbildern oder Ton, der raschen Auswertung und zentraler Verwaltung der Prüfungsfragen via Internet. Ein Einsatzgebiet mit vertretbarem Aufwand sind Prüfungen mit mehreren Stationen wie beispielsweise die OSCE-Prüfung. Computerbasierte formative Selbsttests werden im Bereiche e-learning häufig angeboten. Das hilft den Lernenden ihren Wissensstand besser einzuschätzen oder sich mit den Leistungen anderer zu vergleichen. Grenzen zeigen sich bei den summativen Prüfungen beim Prüfungsort, da zuhause Betrug möglich ist. Höhere ärztliche Kompetenzen wie Untersuchungstechnik oder Kommunikation eigenen sich kaum für rechnergestützte Prüfungen.

  1. A novel polar-based human face recognition computational model

    Directory of Open Access Journals (Sweden)

    Y. Zana

    2009-07-01

    Full Text Available Motivated by a recently proposed biologically inspired face recognition approach, we investigated the relation between human behavior and a computational model based on Fourier-Bessel (FB spatial patterns. We measured human recognition performance of FB filtered face images using an 8-alternative forced-choice method. Test stimuli were generated by converting the images from the spatial to the FB domain, filtering the resulting coefficients with a band-pass filter, and finally taking the inverse FB transformation of the filtered coefficients. The performance of the computational models was tested using a simulation of the psychophysical experiment. In the FB model, face images were first filtered by simulated V1- type neurons and later analyzed globally for their content of FB components. In general, there was a higher human contrast sensitivity to radially than to angularly filtered images, but both functions peaked at the 11.3-16 frequency interval. The FB-based model presented similar behavior with regard to peak position and relative sensitivity, but had a wider frequency band width and a narrower response range. The response pattern of two alternative models, based on local FB analysis and on raw luminance, strongly diverged from the human behavior patterns. These results suggest that human performance can be constrained by the type of information conveyed by polar patterns, and consequently that humans might use FB-like spatial patterns in face processing.

  2. Synthesis, X-ray Single Crystal Structure, Molecular Docking and DFT Computations on N-[(1E)-1-(2H-1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-hydroxylamine: A New Potential Antifungal Agent Precursor.

    Science.gov (United States)

    Al-Wabli, Reem I; Al-Ghamdi, Alwah R; Ghabbour, Hazem A; Al-Agamy, Mohamed H; Monicka, James Clemy; Joe, Issac Hubert; Attia, Mohamed I

    2017-02-28

    Mycoses are serious health problem, especially in immunocompromised individuals. A new imidazole-bearing compound containing an oxime functionality was synthesized and characterized with different spectroscopic techniques to be used for the preparation of new antifungal agents. The stereochemistry of the oxime double bond was unequivocally determined via the single crystal X-ray technique. The title compound 4 , C 13 H 13 N₃O₃·C₃H₈O, crystallizes in the monoclinic space group P 2₁with a = 9.0963(3) Å, b = 14.7244(6) Å, c = 10.7035(4) Å, β = 94.298 (3)°, V = 1429.57(9) ų, Z = 2. The molecules were packed in the crystal structure by eight intermolecular hydrogen bond interactions. A comprehensive spectral analysis of the title molecule 4 has been performed based on the scaled quantum mechanical (SQM) force field obtained by density-functional theory (DFT) calculations. A molecular docking study illustrated the binding mode of the title compound 4 into its target protein. The preliminary antifungal activity of the title compound 4 was determined using a broth microdilution assay.

  3. Smart learning services based on smart cloud computing.

    Science.gov (United States)

    Kim, Svetlana; Song, Su-Mi; Yoon, Yong-Ik

    2011-01-01

    Context-aware technologies can make e-learning services smarter and more efficient since context-aware services are based on the user's behavior. To add those technologies into existing e-learning services, a service architecture model is needed to transform the existing e-learning environment, which is situation-aware, into the environment that understands context as well. The context-awareness in e-learning may include the awareness of user profile and terminal context. In this paper, we propose a new notion of service that provides context-awareness to smart learning content in a cloud computing environment. We suggest the elastic four smarts (E4S)--smart pull, smart prospect, smart content, and smart push--concept to the cloud services so smart learning services are possible. The E4S focuses on meeting the users' needs by collecting and analyzing users' behavior, prospecting future services, building corresponding contents, and delivering the contents through cloud computing environment. Users' behavior can be collected through mobile devices such as smart phones that have built-in sensors. As results, the proposed smart e-learning model in cloud computing environment provides personalized and customized learning services to its users.

  4. Smart Learning Services Based on Smart Cloud Computing

    Directory of Open Access Journals (Sweden)

    Yong-Ik Yoon

    2011-08-01

    Full Text Available Context-aware technologies can make e-learning services smarter and more efficient since context-aware services are based on the user’s behavior. To add those technologies into existing e-learning services, a service architecture model is needed to transform the existing e-learning environment, which is situation-aware, into the environment that understands context as well. The context-awareness in e-learning may include the awareness of user profile and terminal context. In this paper, we propose a new notion of service that provides context-awareness to smart learning content in a cloud computing environment. We suggest the elastic four smarts (E4S—smart pull, smart prospect, smart content, and smart push—concept to the cloud services so smart learning services are possible. The E4S focuses on meeting the users’ needs by collecting and analyzing users’ behavior, prospecting future services, building corresponding contents, and delivering the contents through cloud computing environment. Users’ behavior can be collected through mobile devices such as smart phones that have built-in sensors. As results, the proposed smart e-learning model in cloud computing environment provides personalized and customized learning services to its users.

  5. [Problem list in computer-based patient records].

    Science.gov (United States)

    Ludwig, C A

    1997-01-14

    Computer-based clinical information systems are capable of effectively processing even large amounts of patient-related data. However, physicians depend on rapid access to summarized, clearly laid out data on the computer screen to inform themselves about a patient's current clinical situation. In introducing a clinical workplace system, we therefore transformed the problem list-which for decades has been successfully used in clinical information management-into an electronic equivalent and integrated it into the medical record. The table contains a concise overview of diagnoses and problems as well as related findings. Graphical information can also be integrated into the table, and an additional space is provided for a summary of planned examinations or interventions. The digital form of the problem list makes it possible to use the entire list or selected text elements for generating medical documents. Diagnostic terms for medical reports are transferred automatically to corresponding documents. Computer technology has an immense potential for the further development of problem list concepts. With multimedia applications sound and images will be included in the problem list. For hyperlink purpose the problem list could become a central information board and table of contents of the medical record, thus serving as the starting point for database searches and supporting the user in navigating through the medical record.

  6. The extended RBAC model based on grid computing

    Institute of Scientific and Technical Information of China (English)

    CHEN Jian-gang; WANG Ru-chuan; WANG Hai-yan

    2006-01-01

    This article proposes the extended role-based access control (RBAC) model for solving dynamic and multidomain problems in grid computing, The formulated description of the model has been provided. The introduction of context and the mapping relations of context-to-role and context-to-permission help the model adapt to dynamic property in grid environment.The multidomain role inheritance relation by the authorization agent service realizes the multidomain authorization amongst the autonomy domain. A function has been proposed for solving the role inheritance conflict during the establishment of the multidomain role inheritance relation.

  7. Computer-Assisted Search Of Large Textual Data Bases

    Science.gov (United States)

    Driscoll, James R.

    1995-01-01

    "QA" denotes high-speed computer system for searching diverse collections of documents including (but not limited to) technical reference manuals, legal documents, medical documents, news releases, and patents. Incorporates previously available and emerging information-retrieval technology to help user intelligently and rapidly locate information found in large textual data bases. Technology includes provision for inquiries in natural language; statistical ranking of retrieved information; artificial-intelligence implementation of semantics, in which "surface level" knowledge found in text used to improve ranking of retrieved information; and relevance feedback, in which user's judgements of relevance of some retrieved documents used automatically to modify search for further information.

  8. Computer-based information management system for interventional radiology

    International Nuclear Information System (INIS)

    Forman, B.H.; Silverman, S.G.; Mueller, P.R.; Hahn, P.F.; Papanicolaou, N.; Tung, G.A.; Brink, J.A.; Ferrucci, J.T.

    1989-01-01

    The authors authored and implemented a computer-based information management system (CBIMS) for the integrated analysis of data from a variety of abdominal nonvascular interventional procedures. The CBIMS improved on their initial handwritten-card system (which listed only patient name, hospital number, and type of procedure) by capturing relevant patient data in an organized fashion and integrating information for meaningful analysis. Advantages of CBIMS include enhanced compilation of monthly census, easy access to a patient's interventional history, and flexible querying capability that allows easy extraction of subsets of information from the patient database

  9. Cost-effectiveness analysis of computer-based assessment

    Directory of Open Access Journals (Sweden)

    Pauline Loewenberger

    2003-12-01

    Full Text Available The need for more cost-effective and pedagogically acceptable combinations of teaching and learning methods to sustain increasing student numbers means that the use of innovative methods, using technology, is accelerating. There is an expectation that economies of scale might provide greater cost-effectiveness whilst also enhancing student learning. The difficulties and complexities of these expectations are considered in this paper, which explores the challenges faced by those wishing to evaluate the costeffectiveness of computer-based assessment (CBA. The paper outlines the outcomes of a survey which attempted to gather information about the costs and benefits of CBA.

  10. INFORMATION DISPLAY: CONSIDERATIONS FOR DESIGNING COMPUTER-BASED DISPLAY SYSTEMS

    International Nuclear Information System (INIS)

    O'HARA, J.M.; PIRUS, D.; BELTRATCCHI, L.

    2004-01-01

    This paper discussed the presentation of information in computer-based control rooms. Issues associated with the typical displays currently in use are discussed. It is concluded that these displays should be augmented with new displays designed to better meet the information needs of plant personnel and to minimize the need for interface management tasks (the activities personnel have to do to access and organize the information they need). Several approaches to information design are discussed, specifically addressing: (1) monitoring, detection, and situation assessment; (2) routine task performance; and (3) teamwork, crew coordination, collaborative work

  11. Information Security Scheme Based on Computational Temporal Ghost Imaging.

    Science.gov (United States)

    Jiang, Shan; Wang, Yurong; Long, Tao; Meng, Xiangfeng; Yang, Xiulun; Shu, Rong; Sun, Baoqing

    2017-08-09

    An information security scheme based on computational temporal ghost imaging is proposed. A sequence of independent 2D random binary patterns are used as encryption key to multiply with the 1D data stream. The cipher text is obtained by summing the weighted encryption key. The decryption process can be realized by correlation measurement between the encrypted information and the encryption key. Due to the instinct high-level randomness of the key, the security of this method is greatly guaranteed. The feasibility of this method and robustness against both occlusion and additional noise attacks are discussed with simulation, respectively.

  12. 3-D computer graphics based on integral photography.

    Science.gov (United States)

    Naemura, T; Yoshida, T; Harashima, H

    2001-02-12

    Integral photography (IP), which is one of the ideal 3-D photographic technologies, can be regarded as a method of capturing and displaying light rays passing through a plane. The NHK Science and Technical Research Laboratories have developed a real-time IP system using an HDTV camera and an optical fiber array. In this paper, the authors propose a method of synthesizing arbitrary views from IP images captured by the HDTV camera. This is a kind of image-based rendering system, founded on the 4-D data space Representation of light rays. Experimental results show the potential to improve the quality of images rendered by computer graphics techniques.

  13. Quantum-mechanical DFT calculation supported Raman spectroscopic study of some amino acids in bovine insulin.

    Science.gov (United States)

    Tah, Bidisha; Pal, Prabir; Roy, Sourav; Dutta, Debodyuti; Mishra, Sabyashachi; Ghosh, Manash; Talapatra, G B

    2014-08-14

    In this article Quantum mechanical (QM) calculations by Density Functional Theory (DFT) have been performed of all amino acids present in bovine insulin. Simulated Raman spectra of those amino acids are compared with their experimental spectra and the major bands are assigned. The results are in good agreement with experiment. We have also verified the DFT results with Quantum mechanical molecular mechanics (QM/MM) results for some amino acids. QM/MM results are very similar with the DFT results. Although the theoretical calculation of individual amino acids are feasible, but the calculated Raman spectrum of whole protein molecule is difficult or even quite impossible task, since it relies on lengthy and costly quantum-chemical computation. However, we have tried to simulate the Raman spectrum of whole protein by adding the proportionate contribution of the Raman spectra of each amino acid present in this protein. In DFT calculations, only the contributions of disulphide bonds between cysteines are included but the contribution of the peptide and hydrogen bonds have not been considered. We have recorded the Raman spectra of bovine insulin using micro-Raman set up. The experimental spectrum is found to be very similar with the resultant simulated Raman spectrum with some exceptions. Copyright © 2014 Elsevier B.V. All rights reserved.

  14. Sensitive Data Protection Based on Intrusion Tolerance in Cloud Computing

    OpenAIRE

    Jingyu Wang; xuefeng Zheng; Dengliang Luo

    2011-01-01

    Service integration and supply on-demand coming from cloud computing can significantly improve the utilization of computing resources and reduce power consumption of per service, and effectively avoid the error of computing resources. However, cloud computing is still facing the problem of intrusion tolerance of the cloud computing platform and sensitive data of new enterprise data center. In order to address the problem of intrusion tolerance of cloud computing platform and sensitive data in...

  15. A computer-based measure of resultant achievement motivation.

    Science.gov (United States)

    Blankenship, V

    1987-08-01

    Three experiments were conducted to develop a computer-based measure of individual differences in resultant achievement motivation (RAM) on the basis of level-of-aspiration, achievement motivation, and dynamics-of-action theories. In Experiment 1, the number of atypical shifts and greater responsiveness to incentives on 21 trials with choices among easy, intermediate, and difficult levels of an achievement-oriented game were positively correlated and were found to differentiate the 62 subjects (31 men, 31 women) on the amount of time they spent at a nonachievement task (watching a color design) 1 week later. In Experiment 2, test-retest reliability was established with the use of 67 subjects (15 men, 52 women). Point and no-point trials were offered in blocks, with point trials first for half the subjects and no-point trials first for the other half. Reliability was higher for the atypical-shift measure than for the incentive-responsiveness measure and was higher when points were offered first. In Experiment 3, computer anxiety was manipulated by creating a simulated computer breakdown in the experimental condition. Fifty-nine subjects (13 men, 46 women) were randomly assigned to the experimental condition or to one of two control conditions (an interruption condition and a no-interruption condition). Subjects with low RAM, as demonstrated by a low number of typical shifts, took longer to choose the achievement-oriented task, as predicted by the dynamics-of-action theory. The difference was evident in all conditions and most striking in the computer-breakdown condition. A change of focus from atypical to typical shifts is discussed.

  16. ARAC: a computer-based emergency dose-assessment service

    International Nuclear Information System (INIS)

    Sullivan, T.J.

    1990-01-01

    Over the past 15 years, the Lawrence Livermore National Laboratory's Atmospheric Release Advisory Capability (ARAC) has developed and evolved a computer-based, real-time, radiological-dose-assessment service for the United States Departments of Energy and Defense. This service is built on the integrated components of real-time computer-acquired meteorological data, extensive computer databases, numerical atmospheric-dispersion models, graphical displays, and operational-assessment-staff expertise. The focus of ARAC is the off-site problem where regional meteorology and topography are dominant influences on transport and dispersion. Through application to numerous radiological accidents/releases on scales from small accidental ventings to the Chernobyl reactor disaster, ARAC has developed methods to provide emergency dose assessments from the local to the hemispheric scale. As the power of computers has evolved inversely with respect to cost and size, ARAC has expanded its service and reduced the response time from hours to minutes for an accident within the United States. Concurrently the quality of the assessments has improved as more advanced models have been developed and incorporated into the ARAC system. Over the past six years, the number of directly connected facilities has increased from 6 to 73. All major U.S. Federal agencies now have access to ARAC via the Department of Energy. This assures a level of consistency as well as experience. ARAC maintains its real-time skills by participation in approximately 150 exercises per year; ARAC also continuously validates its modeling systems by application to all available tracer experiments and data sets

  17. COMPUTING

    CERN Multimedia

    2010-01-01

    Introduction Just two months after the “LHC First Physics” event of 30th March, the analysis of the O(200) million 7 TeV collision events in CMS accumulated during the first 60 days is well under way. The consistency of the CMS computing model has been confirmed during these first weeks of data taking. This model is based on a hierarchy of use-cases deployed between the different tiers and, in particular, the distribution of RECO data to T1s, who then serve data on request to T2s, along a topology known as “fat tree”. Indeed, during this period this model was further extended by almost full “mesh” commissioning, meaning that RECO data were shipped to T2s whenever possible, enabling additional physics analyses compared with the “fat tree” model. Computing activities at the CMS Analysis Facility (CAF) have been marked by a good time response for a load almost evenly shared between ALCA (Alignment and Calibration tasks - highest p...

  18. Cyst-based measurements for assessing lymphangioleiomyomatosis in computed tomography

    Energy Technology Data Exchange (ETDEWEB)

    Lo, P., E-mail: pechinlo@mednet.edu.ucla; Brown, M. S.; Kim, H.; Kim, H.; Goldin, J. G. [Center for Computer Vision and Imaging Biomarkers, Department of Radiological Sciences, David Geffen School of Medicine, University of California, Los Angeles, California 90024 (United States); Argula, R.; Strange, C. [Division of Pulmonary and Critical Care Medicine, Medical University of South Carolina, Charleston, South Carolina 29425 (United States)

    2015-05-15

    Purpose: To investigate the efficacy of a new family of measurements made on individual pulmonary cysts extracted from computed tomography (CT) for assessing the severity of lymphangioleiomyomatosis (LAM). Methods: CT images were analyzed using thresholding to identify a cystic region of interest from chest CT of LAM patients. Individual cysts were then extracted from the cystic region by the watershed algorithm, which separates individual cysts based on subtle edges within the cystic regions. A family of measurements were then computed, which quantify the amount, distribution, and boundary appearance of the cysts. Sequential floating feature selection was used to select a small subset of features for quantification of the severity of LAM. Adjusted R{sup 2} from multiple linear regression and R{sup 2} from linear regression against measurements from spirometry were used to compare the performance of our proposed measurements with currently used density based CT measurements in the literature, namely, the relative area measure and the D measure. Results: Volumetric CT data, performed at total lung capacity and residual volume, from a total of 49 subjects enrolled in the MILES trial were used in our study. Our proposed measures had adjusted R{sup 2} ranging from 0.42 to 0.59 when regressing against the spirometry measures, with p < 0.05. For previously used density based CT measurements in the literature, the best R{sup 2} was 0.46 (for only one instance), with the majority being lower than 0.3 or p > 0.05. Conclusions: The proposed family of CT-based cyst measurements have better correlation with spirometric measures than previously used density based CT measurements. They show potential as a sensitive tool for quantitatively assessing the severity of LAM.

  19. Evaluating Emulation-based Models of Distributed Computing Systems

    Energy Technology Data Exchange (ETDEWEB)

    Jones, Stephen T. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Cyber Initiatives; Gabert, Kasimir G. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Cyber Initiatives; Tarman, Thomas D. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Emulytics Initiatives

    2017-08-01

    Emulation-based models of distributed computing systems are collections of virtual ma- chines, virtual networks, and other emulation components configured to stand in for oper- ational systems when performing experimental science, training, analysis of design alterna- tives, test and evaluation, or idea generation. As with any tool, we should carefully evaluate whether our uses of emulation-based models are appropriate and justified. Otherwise, we run the risk of using a model incorrectly and creating meaningless results. The variety of uses of emulation-based models each have their own goals and deserve thoughtful evaluation. In this paper, we enumerate some of these uses and describe approaches that one can take to build an evidence-based case that a use of an emulation-based model is credible. Predictive uses of emulation-based models, where we expect a model to tell us something true about the real world, set the bar especially high and the principal evaluation method, called validation , is comensurately rigorous. We spend the majority of our time describing and demonstrating the validation of a simple predictive model using a well-established methodology inherited from decades of development in the compuational science and engineering community.

  20. Many-core computing for space-based stereoscopic imaging

    Science.gov (United States)

    McCall, Paul; Torres, Gildo; LeGrand, Keith; Adjouadi, Malek; Liu, Chen; Darling, Jacob; Pernicka, Henry

    The potential benefits of using parallel computing in real-time visual-based satellite proximity operations missions are investigated. Improvements in performance and relative navigation solutions over single thread systems can be achieved through multi- and many-core computing. Stochastic relative orbit determination methods benefit from the higher measurement frequencies, allowing them to more accurately determine the associated statistical properties of the relative orbital elements. More accurate orbit determination can lead to reduced fuel consumption and extended mission capabilities and duration. Inherent to the process of stereoscopic image processing is the difficulty of loading, managing, parsing, and evaluating large amounts of data efficiently, which may result in delays or highly time consuming processes for single (or few) processor systems or platforms. In this research we utilize the Single-Chip Cloud Computer (SCC), a fully programmable 48-core experimental processor, created by Intel Labs as a platform for many-core software research, provided with a high-speed on-chip network for sharing information along with advanced power management technologies and support for message-passing. The results from utilizing the SCC platform for the stereoscopic image processing application are presented in the form of Performance, Power, Energy, and Energy-Delay-Product (EDP) metrics. Also, a comparison between the SCC results and those obtained from executing the same application on a commercial PC are presented, showing the potential benefits of utilizing the SCC in particular, and any many-core platforms in general for real-time processing of visual-based satellite proximity operations missions.

  1. Computer-based systems for nuclear power stations

    International Nuclear Information System (INIS)

    Humble, P.J.; Welbourne, D.; Belcher, G.

    1995-01-01

    The published intentions of vendors are for extensive touch-screen control and computer-based protection. The software features needed for acceptance in the UK are indicated. The defence in depth needed is analyzed. Current practice in aircraft flight control systems and the software methods available are discussed. Software partitioning and mathematically formal methods are appropriate for the structures and simple logic needed for nuclear power applications. The potential for claims of diversity and independence between two computer-based subsystems of a protection system is discussed. Features needed to meet a single failure criterion applied to software are discussed. Conclusions are given on the main factors which a design should allow for. The work reported was done for the Health and Safety Executive of the UK (HSE), and acknowledgement is given to them, to NNC Ltd and to GEC-Marconi Avionics Ltd for permission to publish. The opinions and recommendations expressed are those of the authors and do not necessarily reflect those of HSE. (Author)

  2. A cloud computing based 12-lead ECG telemedicine service

    Science.gov (United States)

    2012-01-01

    Background Due to the great variability of 12-lead ECG instruments and medical specialists’ interpretation skills, it remains a challenge to deliver rapid and accurate 12-lead ECG reports with senior cardiologists’ decision making support in emergency telecardiology. Methods We create a new cloud and pervasive computing based 12-lead Electrocardiography (ECG) service to realize ubiquitous 12-lead ECG tele-diagnosis. Results This developed service enables ECG to be transmitted and interpreted via mobile phones. That is, tele-consultation can take place while the patient is on the ambulance, between the onsite clinicians and the off-site senior cardiologists, or among hospitals. Most importantly, this developed service is convenient, efficient, and inexpensive. Conclusions This cloud computing based ECG tele-consultation service expands the traditional 12-lead ECG applications onto the collaboration of clinicians at different locations or among hospitals. In short, this service can greatly improve medical service quality and efficiency, especially for patients in rural areas. This service has been evaluated and proved to be useful by cardiologists in Taiwan. PMID:22838382

  3. Computer Vision Based Measurement of Wildfire Smoke Dynamics

    Directory of Open Access Journals (Sweden)

    BUGARIC, M.

    2015-02-01

    Full Text Available This article presents a novel method for measurement of wildfire smoke dynamics based on computer vision and augmented reality techniques. The aspect of smoke dynamics is an important feature in video smoke detection that could distinguish smoke from visually similar phenomena. However, most of the existing smoke detection systems are not capable of measuring the real-world size of the detected smoke regions. Using computer vision and GIS-based augmented reality, we measure the real dimensions of smoke plumes, and observe the change in size over time. The measurements are performed on offline video data with known camera parameters and location. The observed data is analyzed in order to create a classifier that could be used to eliminate certain categories of false alarms induced by phenomena with different dynamics than smoke. We carried out an offline evaluation where we measured the improvement in the detection process achieved using the proposed smoke dynamics characteristics. The results show a significant increase in algorithm performance, especially in terms of reducing false alarms rate. From this it follows that the proposed method for measurement of smoke dynamics could be used to improve existing smoke detection algorithms, or taken into account when designing new ones.

  4. A cloud computing based 12-lead ECG telemedicine service.

    Science.gov (United States)

    Hsieh, Jui-Chien; Hsu, Meng-Wei

    2012-07-28

    Due to the great variability of 12-lead ECG instruments and medical specialists' interpretation skills, it remains a challenge to deliver rapid and accurate 12-lead ECG reports with senior cardiologists' decision making support in emergency telecardiology. We create a new cloud and pervasive computing based 12-lead Electrocardiography (ECG) service to realize ubiquitous 12-lead ECG tele-diagnosis. This developed service enables ECG to be transmitted and interpreted via mobile phones. That is, tele-consultation can take place while the patient is on the ambulance, between the onsite clinicians and the off-site senior cardiologists, or among hospitals. Most importantly, this developed service is convenient, efficient, and inexpensive. This cloud computing based ECG tele-consultation service expands the traditional 12-lead ECG applications onto the collaboration of clinicians at different locations or among hospitals. In short, this service can greatly improve medical service quality and efficiency, especially for patients in rural areas. This service has been evaluated and proved to be useful by cardiologists in Taiwan.

  5. A cloud computing based 12-lead ECG telemedicine service

    Directory of Open Access Journals (Sweden)

    Hsieh Jui-chien

    2012-07-01

    Full Text Available Abstract Background Due to the great variability of 12-lead ECG instruments and medical specialists’ interpretation skills, it remains a challenge to deliver rapid and accurate 12-lead ECG reports with senior cardiologists’ decision making support in emergency telecardiology. Methods We create a new cloud and pervasive computing based 12-lead Electrocardiography (ECG service to realize ubiquitous 12-lead ECG tele-diagnosis. Results This developed service enables ECG to be transmitted and interpreted via mobile phones. That is, tele-consultation can take place while the patient is on the ambulance, between the onsite clinicians and the off-site senior cardiologists, or among hospitals. Most importantly, this developed service is convenient, efficient, and inexpensive. Conclusions This cloud computing based ECG tele-consultation service expands the traditional 12-lead ECG applications onto the collaboration of clinicians at different locations or among hospitals. In short, this service can greatly improve medical service quality and efficiency, especially for patients in rural areas. This service has been evaluated and proved to be useful by cardiologists in Taiwan.

  6. Applying computer-based procedures in nuclear power plants

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Mauro V. de; Carvalho, Paulo V.R. de; Santos, Isaac J.A.L. dos; Grecco, Claudio H.S. [Instituto de Engenharia Nuclear (IEN/CNEN-RJ), Rio de Janeiro, RJ (Brazil). Div. de Instrumentacao e Confiabilidade Humana], e-mail: mvitor@ien.gov.br, e-mail: paulov@ien.gov.br, e-mail: luquetti@ien.gov.br, e-mail: grecco@ien.gov.br; Bruno, Diego S. [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Escola Politecnica. Curso de Engenharia de Controle e Automacao], e-mail: diegosalomonebruno@gmail.com

    2009-07-01

    Plant operation procedures are used to guide operators in coping with normal, abnormal or emergency situations in a process control system. Historically, the plant procedures have been paper-based (PBP), with the digitalisation trend in these complex systems computer-based procedures (CBPs) are being developed to support procedure use. This work shows briefly the research on CBPs at the Human-System Interface Laboratory (LABIHS). The emergency operation procedure EOP-0 of the LABIHS NPP simulator was implemented in the ImPRO CBP system. The ImPRO system was chosen for test because it is available for download in the Internet. A preliminary operation test using the implemented procedure in the CBP system was realized and the results were compared to the operation through PBP use. (author)

  7. A personal computer based console monitor for a TRIGA reactor

    International Nuclear Information System (INIS)

    Rieke, Phillip E.; Hood, William E.; Razvi, Junaid

    1990-01-01

    Numerous improvements have been made to the Mark F facility to provide a minimum reactor down time, giving a high reactor availability. A program was undertaken to enhance the monitoring capabilities of the instrumentation and control system on this reactor. To that end, a personal computer based console monitoring system has been developed, installed in the control room and is operational to provide real-time monitoring and display of a variety of reactor operating parameters. This system is based on commercially available hardware and an applications software package developed internally at the GA facility. It has (a) assisted the operator in controlling reactor parameters to maintain the high degree of power stability required during extended runs with thermionic devices in-core, and (b) provided data trending and archiving capabilities on all monitored channels to allow a post-mortem analysis to be performed on any of the monitored parameters

  8. [Veneer computer aided design based on reverse engineering technology].

    Science.gov (United States)

    Liu, Ming-li; Chen, Xiao-dong; Wang, Yong

    2012-03-01

    To explore the computer aided design (CAD) method of veneer restoration, and to assess if the solution can help prosthesis meet morphology esthetics standard. A volunteer's upper right central incisor needed to be restored with veneer. Super hard stone models of patient's dentition (before and after tooth preparation) were scanned with the three-dimensional laser scanner. The veneer margin was designed as butt-to-butt type. The veneer was constructed using reverse engineering (RE) software. The technique guideline of veneers CAD was explore based on RE software, and the veneers was smooth, continuous and symmetrical, which met esthetics construction needs. It was a feasible method to reconstruct veneer restoration based on RE technology.

  9. Computer aided fixture design - A case based approach

    Science.gov (United States)

    Tanji, Shekhar; Raiker, Saiesh; Mathew, Arun Tom

    2017-11-01

    Automated fixture design plays important role in process planning and integration of CAD and CAM. An automated fixture setup design system is developed where when fixturing surfaces and points are described allowing modular fixture components to get automatically select for generating fixture units and placed into position with satisfying assembled conditions. In past, various knowledge based system have been developed to implement CAFD in practice. In this paper, to obtain an acceptable automated machining fixture design, a case-based reasoning method with developed retrieval system is proposed. Visual Basic (VB) programming language is used in integrating with SolidWorks API (Application programming interface) module for better retrieval procedure reducing computational time. These properties are incorporated in numerical simulation to determine the best fit for practical use.

  10. Knowledge-Based Systems in Biomedicine and Computational Life Science

    CERN Document Server

    Jain, Lakhmi

    2013-01-01

    This book presents a sample of research on knowledge-based systems in biomedicine and computational life science. The contributions include: ·         personalized stress diagnosis system ·         image analysis system for breast cancer diagnosis ·         analysis of neuronal cell images ·         structure prediction of protein ·         relationship between two mental disorders ·         detection of cardiac abnormalities ·         holistic medicine based treatment ·         analysis of life-science data  

  11. DFT study of the mechanism and stereoselectivity of the 1,3-dipolar ...

    Indian Academy of Sciences (India)

    and methyl acrylate) using DFT method. An ana- lysis of ..... field (SCRF)30,46 model based on the polarizable con- tinuum model (PCM) of Tomasi's group47 have been applied. ... stereoselectivity relative to the gas-phase since the trends of ...

  12. Chlorophenols Sorption on Multi-Walled Carbon Nanotubes: DFT Modeling and Structure-Property Relationship Analysis

    OpenAIRE

    Watkins, Marquita; Sizochenko, Natalia; Moore, Quentarius; Golebiowski, Marek; Leszczynska, Danuta; Leszczynski, Jerzy

    2017-01-01

    Presence of chlorophenols in drinking water could be hazardous to human health. Optimization and computational modeling of experimental conditions of adsorption lead to understanding the mechanisms of this process and to creating the efficient experimental equipment. In the current study, we investigated multi-walled carbon nanotubes by means of density functional theory (DFT) approach. This is applied to study selected types of interactions between six solvents, five types of nanotubes, and ...

  13. A wireless computational platform for distributed computing based traffic monitoring involving mixed Eulerian-Lagrangian sensing

    KAUST Repository

    Jiang, Jiming

    2013-06-01

    This paper presents a new wireless platform designed for an integrated traffic monitoring system based on combined Lagrangian (mobile) and Eulerian (fixed) sensing. The sensor platform is built around a 32-bit ARM Cortex M4 micro-controller and a 2.4GHz 802.15.4 ISM compliant radio module, and can be interfaced with fixed traffic sensors, or receive data from vehicle transponders. The platform is specially designed and optimized to be integrated in a solar-powered wireless sensor network in which traffic flow maps are computed by the nodes directly using distributed computing. A MPPT circuitry is proposed to increase the power output of the attached solar panel. A self-recovering unit is designed to increase reliability and allow periodic hard resets, an essential requirement for sensor networks. A radio monitoring circuitry is proposed to monitor incoming and outgoing transmissions, simplifying software debug. An ongoing implementation is briefly discussed, and compared with existing platforms used in wireless sensor networks. © 2013 IEEE.

  14. Individual versus Interactive Task-Based Performance through Voice-Based Computer-Mediated Communication

    Science.gov (United States)

    Granena, Gisela

    2016-01-01

    Interaction is a necessary condition for second language (L2) learning (Long, 1980, 1996). Research in computer-mediated communication has shown that interaction opportunities make learners pay attention to form in a variety of ways that promote L2 learning. This research has mostly investigated text-based rather than voice-based interaction. The…

  15. Convincing Conversations : Using a Computer-Based Dialogue System to Promote a Plant-Based Diet

    NARCIS (Netherlands)

    Zaal, Emma; Mills, Gregory; Hagen, Afke; Huisman, Carlijn; Hoeks, Jacobus

    2017-01-01

    In this study, we tested the effectiveness of a computer-based persuasive dialogue system designed to promote a plant-based diet. The production and consumption of meat and dairy has been shown to be a major cause of climate change and a threat to public health, bio-diversity, animal rights and

  16. Structure prediction of nanoclusters; a direct or a pre-screened search on the DFT energy landscape?

    Science.gov (United States)

    Farrow, M R; Chow, Y; Woodley, S M

    2014-10-21

    The atomic structure of inorganic nanoclusters obtained via a search for low lying minima on energy landscapes, or hypersurfaces, is reported for inorganic binary compounds: zinc oxide (ZnO)n, magnesium oxide (MgO)n, cadmium selenide (CdSe)n, and potassium fluoride (KF)n, where n = 1-12 formula units. The computational cost of each search is dominated by the effort to evaluate each sample point on the energy landscape and the number of required sample points. The effect of changing the balance between these two factors on the success of the search is investigated. The choice of sample points will also affect the number of required data points and therefore the efficiency of the search. Monte Carlo based global optimisation routines (evolutionary and stochastic quenching algorithms) within a new software package, viz. Knowledge Led Master Code (KLMC), are employed to search both directly and after pre-screening on the DFT energy landscape. Pre-screening includes structural relaxation to minimise a cheaper energy function - based on interatomic potentials - and is found to improve significantly the search efficiency, and typically reduces the number of DFT calculations required to locate the local minima by more than an order of magnitude. Although the choice of functional form is important, the approach is robust to small changes to the interatomic potential parameters. The computational cost of initial DFT calculations of each structure is reduced by employing Gaussian smearing to the electronic energy levels. Larger (KF)n nanoclusters are predicted to form cuboid cuts from the rock-salt phase, but also share many structural motifs with (MgO)n for smaller clusters. The transition from 2D rings to 3D (bubble, or fullerene-like) structures occur at a larger cluster size for (ZnO)n and (CdSe)n. Differences between the HOMO and LUMO energies, for all the compounds apart from KF, are in the visible region of the optical spectrum (2-3 eV); KF lies deep in the UV region

  17. Region based Brain Computer Interface for a home control application.

    Science.gov (United States)

    Akman Aydin, Eda; Bay, Omer Faruk; Guler, Inan

    2015-08-01

    Environment control is one of the important challenges for disabled people who suffer from neuromuscular diseases. Brain Computer Interface (BCI) provides a communication channel between the human brain and the environment without requiring any muscular activation. The most important expectation for a home control application is high accuracy and reliable control. Region-based paradigm is a stimulus paradigm based on oddball principle and requires selection of a target at two levels. This paper presents an application of region based paradigm for a smart home control application for people with neuromuscular diseases. In this study, a region based stimulus interface containing 49 commands was designed. Five non-disabled subjects were attended to the experiments. Offline analysis results of the experiments yielded 95% accuracy for five flashes. This result showed that region based paradigm can be used to select commands of a smart home control application with high accuracy in the low number of repetitions successfully. Furthermore, a statistically significant difference was not observed between the level accuracies.

  18. Versatile Density Functionals for Computational Surface Science

    DEFF Research Database (Denmark)

    Wellendorff, Jess

    Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy-to-computational c......Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy...... resampling techniques, thereby systematically avoiding problems with overfitting. The first ever density functional presenting both reliable accuracy and convincing error estimation is generated. The methodology is general enough to be applied to more complex functional forms with higher-dimensional fitting...

  19. Telemedicine Based on Mobile Devices and Mobile Cloud Computing

    OpenAIRE

    Lidong Wang; Cheryl Ann Alexander

    2014-01-01

    Mobile devices such as smartphones and tablets support kinds of mobile computing and services. They can access to the cloud or offload the computation-intensive part to the cloud computing resources. Mobile cloud computing (MCC) integrates the cloud computing into the mobile environment, which extends mobile devices’ battery lifetime, improves their data storage capacity and processing power, and improves their reliability and information security. In this paper, the applications of smartphon...

  20. Essential Means for Urban Computing: Specification of Web-Based Computing Platforms for Urban Planning, a Hitchhiker’s Guide

    Directory of Open Access Journals (Sweden)

    Pirouz Nourian

    2018-03-01

    Full Text Available This article provides an overview of the specifications of web-based computing platforms for urban data analytics and computational urban planning practice. There are currently a variety of tools and platforms that can be used in urban computing practices, including scientific computing languages, interactive web languages, data sharing platforms and still many desktop computing environments, e.g., GIS software applications. We have reviewed a list of technologies considering their potential and applicability in urban planning and urban data analytics. This review is not only based on the technical factors such as capabilities of the programming languages but also the ease of developing and sharing complex data processing workflows. The arena of web-based computing platforms is currently under rapid development and is too volatile to be predictable; therefore, in this article we focus on the specification of the requirements and potentials from an urban planning point of view rather than speculating about the fate of computing platforms or programming languages. The article presents a list of promising computing technologies, a technical specification of the essential data models and operators for geo-spatial data processing, and mathematical models for an ideal urban computing platform.