NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

NASA Astrophysics Data System (ADS)

de Wijs, G. A.; Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

2017-02-01

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.

PubMed

de Wijs, G A; Laskowski, R; Blaha, P; Havenith, R W A; Kresse, G; Marsman, M

2017-02-14

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

Pressure induced structural transitions in Lead Chalcogenides and its influence on thermoelectric properties

NASA Astrophysics Data System (ADS)

Petersen, John; Spinks, Michael; Borges, Pablo; Scolfaro, Luisa

2012-03-01

Lead chalcogenides, most notably PbTe and PbSe, have become an active area of research due to their thermoelectric (TE) properties. The high figure of merit (ZT) of these materials has brought much attention to them, due to their ability to convert waste heat into electricity, with a possible application being in engine exhaust. Here, we examine the effects of altering the lattice parameter on total ground state energy and the band gap using first principles calculations performed within Density Functional Theory and the Projector Augmented Wave approach and the Vienna Ab-initio Simulation Package (VASP-PAW) code. Both PbTe and PbSe, in NaCl, orthorhombic, and CsCl structures are considered. It is found that altering the lattice parameter, which is analogous to applying external pressure on the material experimentally, has notable effects on both ground state energy and the band gap. The implications of this behavior in the TE properties of these materials are analyzed.

Insight into hydrogen bonding of uranyl hydroxide layers and capsules by use of 1H magic-angle spinning NMR spectroscopy [Insight into the hydrogen bonding for uranyl hydroxides using 1H MAS NMR spectroscopy

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

Alam, Todd M.; Liao, Zuolei; Nyman, May

Solid-state 1H magic-angle spinning (MAS) NMR was used to investigate local proton environments in anhydrous [UO 2(OH) 2] (α-UOH) and hydrated uranyl hydroxide [(UO 2) 4O(OH) 6·5H 2O (metaschoepite). For the metaschoepite material, proton resonances of the μ 2-OH hydroxyl and interlayer waters were resolved, with two-dimensional (2D) double-quantum (DQ) 1H– 1H NMR correlation experiments revealing strong dipolar interactions between these different proton species. The experimental NMR results were combined with first-principles CASTEP GIPAW (gauge including projector-augmented wave) chemical shift calculations to develop correlations between hydrogen-bond strength and observed 1H NMR chemical shifts. Furthermore, these NMR correlations allowed characterization ofmore » local hydrogen-bond environments in uranyl U 24 capsules and of changes in hydrogen bonding that occurred during thermal dehydration of metaschoepite.« less

Insight into hydrogen bonding of uranyl hydroxide layers and capsules by use of 1H magic-angle spinning NMR spectroscopy [Insight into the hydrogen bonding for uranyl hydroxides using 1H MAS NMR spectroscopy

DOE PAGES

Alam, Todd M.; Liao, Zuolei; Nyman, May; ...

2016-04-27

Solid-state 1H magic-angle spinning (MAS) NMR was used to investigate local proton environments in anhydrous [UO 2(OH) 2] (α-UOH) and hydrated uranyl hydroxide [(UO 2) 4O(OH) 6·5H 2O (metaschoepite). For the metaschoepite material, proton resonances of the μ 2-OH hydroxyl and interlayer waters were resolved, with two-dimensional (2D) double-quantum (DQ) 1H– 1H NMR correlation experiments revealing strong dipolar interactions between these different proton species. The experimental NMR results were combined with first-principles CASTEP GIPAW (gauge including projector-augmented wave) chemical shift calculations to develop correlations between hydrogen-bond strength and observed 1H NMR chemical shifts. Furthermore, these NMR correlations allowed characterization ofmore » local hydrogen-bond environments in uranyl U 24 capsules and of changes in hydrogen bonding that occurred during thermal dehydration of metaschoepite.« less

First-principles study of defects and phase transition in UO(2).

PubMed

Yu, Jianguo; Devanathan, Ram; Weber, William J

2009-10-28

Defect properties and phase transition in UO(2) have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The generalized gradient approximation with empirical self-interaction correction, (GGA)+U, formalism has been used to account for the strong on-site Coulomb repulsion among the localized U 5f electrons. The Hubbard parameter U(eff), magnetic ordering, chemical potential and heat of formation have been systematically examined. By choosing an appropriate U(eff) = 3.0 eV it is possible to consistently describe structural properties of UO(2) and model the phase transition processes. The phase transition pressure for UO(2) is about 20 GPa, which is less than the experimental value of 42 GPa but better than the LDA+U value of 7.8 GPa. Meanwhile our results for the formation energies of intrinsic defects partly confirm earlier calculations for the intrinsic charge neutral defects but reveal large variations depending on the determination of the chemical potential and whether the environment is O-rich or U-rich. Moreover, the results for extrinsic defects of Xe, which are representative of mobile insoluble fission product in UO(2), are consistent with experimental data in which Xe prefers to be trapped by Schottky defects.

Electronic structure and defect properties of selenophosphate Pb2P2Se6 for γ-ray detection

NASA Astrophysics Data System (ADS)

Kontsevoi, Oleg Y.; Im, Jino; Wessels, Bruce W.; Kanatzidis, Mercouri G.; Freeman, Arthur J.

Heavy metal chalco-phosphate Pb2P2Se6 has shown a significant promise as an X-ray and γ-ray detector material. To assess the fundamental physical properties important for its performance as detector, theoretical calculations were performed for the electronic structure, band gaps, electron and hole effective masses, and static dielectric constants. The calculations were based on first-principles density functional theory (DFT) and employ the highly precise full potential linearized augmented plane wave method and the projector augmented wave method and include nonlocal exchange-correlation functionals to overcome the band gap underestimation in DFT calculations. The calculations show that Pb2P2Se6 is an indirect band gap material with the calculated band gap of 2.0 eV, has small effective masses, which could result in a good carrier mobility-lifetime product μτ , and a very high static dielectric constant, which could lead to high mobility of carriers by screening of charged scattering centers. We further investigated a large set of native defects in Pb2P2Se6 to determine the optimal growth conditions for application as γ-ray detectors. The results suggest that the prevalent intrinsic defects are selenium vacancies, followed by lead vacancies, then phosphorus vacancies and antisite defects. The effect of various chemical environments on defect properties was examined and the optimal conditions for material synthesis were suggested. Supported by DHS (Grant No. 2014-DN-077-ARI086-01).

Orthogonal polynomial projectors for the Projector Augmented Wave (PAW) formalism.

NASA Astrophysics Data System (ADS)

Holzwarth, N. A. W.; Matthews, G. E.; Tackett, A. R.; Dunning, R. B.

1998-03-01

The PAW method for density functional electronic structure calculations developed by Blöchl(Phys. Rev. B 50), 17953 (1994) and also used by our group(Phys. Rev. B 55), 2005 (1997) has numerical advantages of a pseudopotential technique while retaining the physics of an all-electron formalism. We describe a new method for generating the necessary set of atom-centered projector and basis functions, based on choosing the projector functions from a set of orthogonal polynomials multiplied by a localizing weight factor. Numerical benefits of the new scheme result from having direct control of the shape of the projector functions and from the use of a simple repulsive local potential term to eliminate ``ghost state" problems, which can haunt calculations of this kind. We demonstrate the method by calculating the cohesive energies of CaF2 and Mo and the density of states of CaMoO4 which shows detailed agreement with LAPW results over a 66 eV range of energy including upper core, valence, and conduction band states.

Kubo-Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets

NASA Astrophysics Data System (ADS)

Calderín, L.; Karasiev, V. V.; Trickey, S. B.

2017-12-01

As the foundation for a new computational implementation, we survey the calculation of the complex electrical conductivity tensor based on the Kubo-Greenwood (KG) formalism (Kubo, 1957; Greenwood, 1958), with emphasis on derivations and technical aspects pertinent to use of projector augmented wave datasets with plane wave basis sets (Blöchl, 1994). New analytical results and a full implementation of the KG approach in an open-source Fortran 90 post-processing code for use with Quantum Espresso (Giannozzi et al., 2009) are presented. Named KGEC ([K]ubo [G]reenwood [E]lectronic [C]onductivity), the code calculates the full complex conductivity tensor (not just the average trace). It supports use of either the original KG formula or the popular one approximated in terms of a Dirac delta function. It provides both Gaussian and Lorentzian representations of the Dirac delta function (though the Lorentzian is preferable on basic grounds). KGEC provides decomposition of the conductivity into intra- and inter-band contributions as well as degenerate state contributions. It calculates the dc conductivity tensor directly. It is MPI parallelized over k-points, bands, and plane waves, with an option to recover the plane wave processes for their use in band parallelization as well. It is designed to provide rapid convergence with respect to k-point density. Examples of its use are given.

Projector Augmented Wave formulation of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Xu, Xiao; Holzwarth, N. A. W.

2012-02-01

The use of orbital-dependent exchange-correlation functionals within electronic structure calculations has recently received renewed attention for improving the accuracy of the calculations, especially correcting self-interaction errors. Since the Projector Augmented Wave (PAW) methodootnotetext P. Bl"ochl, Phys. Rev. B 50, 17953 (1994). is an efficient pseudopotential-like scheme which ensures accurate evaluation of all multipole moments of direct and exchange Coulomb integrals, it is a natural choice for implementing orbital-dependent formalisms. Using Fock exchange as an example of an orbital-dependent functional, we developed the formulation and numerical implementation of the approximate optimized effective potential formalism of Kreiger, Li, and Iafrate (KLI)ootnotetext J. B. Krieger, Y. Li, and G. J. Iafrate Phys. Rev. A 45, 101 (1992). within the PAW method, comparing results with the analogous Hartree-Fock treatment.ootnotetext Xiao Xu and N. A. W. Holzwarth, Phys. Rev. B 81, 245105 (2010); 84, 155113 (2011). Test results are presented for ground state properties of two well-known materials -- diamond and LiF. This formalism can be extended to treat orbital-dependent functionals more generally.

Complete (1)H resonance assignment of beta-maltose from (1)H-(1)H DQ-SQ CRAMPS and (1)H (DQ-DUMBO)-(13)C SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations.

PubMed

Webber, Amy L; Elena, Bénédicte; Griffin, John M; Yates, Jonathan R; Pham, Tran N; Mauri, Francesco; Pickard, Chris J; Gil, Ana M; Stein, Robin; Lesage, Anne; Emsley, Lyndon; Brown, Steven P

2010-07-14

A disaccharide is a challenging case for high-resolution (1)H solid-state NMR because of the 24 distinct protons (14 aliphatic and 10 OH) having (1)H chemical shifts that all fall within a narrow range of approximately 3 to 7 ppm. High-resolution (1)H (500 MHz) double-quantum (DQ) combined rotation and multiple pulse sequence (CRAMPS) solid-state NMR spectra of beta-maltose monohydrate are presented. (1)H-(1)H DQ-SQ CRAMPS spectra are presented together with (1)H (DQ)-(13)C correlation spectra obtained with a new pulse sequence that correlates a high-resolution (1)H DQ dimension with a (13)C single quantum (SQ) dimension using the refocused INEPT pulse-sequence element to transfer magnetization via one-bond (13)C-(1)H J couplings. Compared to the observation of only a single broad peak in a (1)H DQ spectrum recorded at 30 kHz magic-angle spinning (MAS), the use of DUMBO (1)H homonuclear decoupling in the (1)H DQ CRAMPS experiment allows the resolution of distinct DQ correlation peaks which, in combination with first-principles chemical shift calculations based on the GIPAW (Gauge Including Projector Augmented Waves) plane-wave pseudopotential approach, enables the assignment of the (1)H resonances to the 24 distinct protons. We believe this to be the first experimental solid-state NMR determination of the hydroxyl OH (1)H chemical shifts for a simple sugar. Variable-temperature (1)H-(1)H DQ CRAMPS spectra reveal small increases in the (1)H chemical shifts of the OH resonances upon decreasing the temperature from 348 K to 248 K.

Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals.

PubMed

Hartman, Joshua D; Beran, Gregory J O

2014-11-11

First-principles chemical shielding tensor predictions play a critical role in studying molecular crystal structures using nuclear magnetic resonance. Fragment-based electronic structure methods have dramatically improved the ability to model molecular crystal structures and energetics using high-level electronic structure methods. Here, a many-body expansion fragment approach is applied to the calculation of chemical shielding tensors in molecular crystals. First, the impact of truncating the many-body expansion at different orders and the role of electrostatic embedding are examined on a series of molecular clusters extracted from molecular crystals. Second, the ability of these techniques to assign three polymorphic forms of the drug sulfanilamide to the corresponding experimental (13)C spectra is assessed. This challenging example requires discriminating among spectra whose (13)C chemical shifts differ by only a few parts per million (ppm) across the different polymorphs. Fragment-based PBE0/6-311+G(2d,p) level chemical shielding predictions correctly assign these three polymorphs and reproduce the sulfanilamide experimental (13)C chemical shifts with 1 ppm accuracy. The results demonstrate that fragment approaches are competitive with the widely used gauge-invariant projector augmented wave (GIPAW) periodic density functional theory calculations.

High field (33)S solid state NMR and first-principles calculations in potassium sulfates.

PubMed

Moudrakovski, Igor; Lang, Stephen; Patchkovskii, Serguei; Ripmeester, John

2010-01-14

A set of potassium sulfates presenting a variety of sulfur environments (K(2)SO(4), KHSO(4), K(2)S(2)O(7), and K(2)S(2)O(8)) has been studied by (33)S solid state NMR at 21 T. Low natural abundance (0.75%) and small gyromagnetic ratio of (33)S presented a serious challenge even at such a high magnetic field. Nevertheless, using the QCPMG technique we were able to obtain good signals from the sites with C(Q) values approaching 16 MHz. Assignment of the sites and the relative orientations of the EFG tensors were assisted by quantum mechanical calculations using the Gaussian 98 and CASTEP packages. The Gaussian 98 calculations were performed using the density functional method and gauge independent atomic orbitals on molecular clusters of about 100-120 atoms. The CASTEP calculations utilized periodic boundary conditions and a gauge-including projector augmented-wave pseudopotential approach. Although only semiquantitative agreement is observed between the experimental and calculated parameters, the calculations are a very useful aid in the interpretation of experimental data.

Exploring the ring current of carbon nanotubes by first-principles calculations.

PubMed

Ren, Pengju; Zheng, Anmin; Xiao, Jianping; Pan, Xiulian; Bao, Xinhe

2015-02-01

Ring current is a fundamental concept to understand the nuclear magnetic resonance (NMR) properties and aromaticity for conjugated systems, such as carbon nanotubes (CNTs). Employing the recently developed gauge including projector augmented wave (GIPAW) method, we studied the ring currents of CNTs systematically and visualized their distribution. The ring current patterns are determined by the semiconducting or metallic properties of CNTs. The discrepancy is mainly caused by the axial component of external magnetic fields, whereas the radial component induced ring currents are almost independent of the electronic structures of CNTs, where the intensities of the ring currents are linearly related to the diameters of the CNTs. Although the ring currents induced by the radial component are more intense than those by the axial component, only the latter determines the overall NMR responses and aromaticity of the CNTs as well. Furthermore, the semiconducting CNTs are more aromatic than their metallic counterparts due to the existence of delocalized ring currents on the semiconducting CNTs. These fundamental features are of vital importance for the development of CNT-based nanoelectronics and applications in magnetic fields.

Exploring the ring current of carbon nanotubes by first-principles calculations

PubMed Central

Ren, Pengju; Zheng, Anmin; Xiao, Jianping; Pan, Xiulian

2015-01-01

Ring current is a fundamental concept to understand the nuclear magnetic resonance (NMR) properties and aromaticity for conjugated systems, such as carbon nanotubes (CNTs). Employing the recently developed gauge including projector augmented wave (GIPAW) method, we studied the ring currents of CNTs systematically and visualized their distribution. The ring current patterns are determined by the semiconducting or metallic properties of CNTs. The discrepancy is mainly caused by the axial component of external magnetic fields, whereas the radial component induced ring currents are almost independent of the electronic structures of CNTs, where the intensities of the ring currents are linearly related to the diameters of the CNTs. Although the ring currents induced by the radial component are more intense than those by the axial component, only the latter determines the overall NMR responses and aromaticity of the CNTs as well. Furthermore, the semiconducting CNTs are more aromatic than their metallic counterparts due to the existence of delocalized ring currents on the semiconducting CNTs. These fundamental features are of vital importance for the development of CNT-based nanoelectronics and applications in magnetic fields. PMID:29560175

Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

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

Green, Timothy F. G., E-mail: tim.green@materials.ox.ac.uk; Yates, Jonathan R., E-mail: jonathan.yates@materials.ox.ac.uk

2014-06-21

We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing themore » heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, {sup 1}J(P-Ag) and {sup 2}J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW.« less

DFT study of adsorption and dissociation of thiophene molecules on Ni(1 1 0)

NASA Astrophysics Data System (ADS)

Morin, C.; Eichler, A.; Hirschl, R.; Sautet, P.; Hafner, J.

2003-08-01

The different adsorption possibilities of thiophene (C 4H 4S) on the Ni(1 1 0) surface have been studied using first principle local-density-functional calculations, with the Vienna ab initio simulation package, which is based on a plane wave basis set and projector augmented wave potentials. For each configuration, a geometric optimisation has been performed. A detailed analysis of the structural and electronic properties of the molecule and the surface in the most stable conformations is presented, showing the combined roles of the molecular distortion and the interactions between the molecule and the surface. Three structures with comparatively large adsorption energies are identified, all with the molecule plane parallel to the surface. Starting from these stabilised structures, various scenarios for the desulfurisation process have been envisaged. While, for the most stable structure, the formation of an adsorbed thiol is an activated process, with an energetic barrier of 0.70 eV, the two structures which are just a bit less stable can dissociate to a C 4H 4 species and a sulfur atom with barriers as low as 0.07 eV. A description of the different transition states and a kinetic analysis of the desulfurisation reaction is also presented.

Electronic structure and defect properties of hybrid chalcohalides Hg3Q2I2 (Q =S, Se and Te) for radiation detection

NASA Astrophysics Data System (ADS)

Kontsevoi, Oleg Y.; He, Yihui; Wessels, Bruce W.; Kanatzidis, Mercouri G.

Heavy metal chalcohalides Hg3Q2I2 (Q =S, Se and Te) have shown significant promise as X-ray and γ-ray detector materials. To assess the fundamental physical properties important for their performance as detectors, theoretical calculations were performed for the electronic structure, band gaps, electron and hole effective masses, and native defect properties. The calculations were based on first-principles density functional theory (DFT) and employ the highly precise full potential linearized augmented plane wave method and the projector augmented wave method and include nonlocal exchange-correlation functionals to overcome the band gap underestimation in DFT calculations. The calculations show that Hg3Q2I2 have either indirect (Q =S, Se) or direct (Q =Te) band gaps within 1.9-2.25 range which is optimal for a detector material, and very small electron effective masses (0.19 m0 for Hg3Se2I2) which could result in a good carrier mobility-lifetime product μτ . We further investigated a large set of native defects in the most promising candidate material, Hg3Se2I2, to determine the optimal growth conditions for application as γ-ray detectors. The results suggest that the prevalent intrinsic defects are iodine vacancies, mercury vacancies, and selenium vacancies followed by antisite defects. The effect of various chemical environments on defect properties was examined and the optimal conditions for material synthesis were suggested. Supported by DHS (Grant No. 2014-DN-077-ARI086-01).

Adsorbate Diffusion on Transition Metal Nanoparticles

DTIC Science & Technology

2015-01-01

different sizes and shapes using density functional theory calculations. We show that nanoparticles bind adsorbates more strongly than the...structure theoretical methods, a quantitative study with accurate density functional theory (DFT) calculations is still missing. Here, we perform a...functional theory . The projector augmented wave (PAW) potentials29,30 were used for electron- ion interactions and the generalized gradient approximation

Determination of accurate 1H positions of an alanine tripeptide with anti-parallel and parallel β-sheet structures by high resolution 1H solid state NMR and GIPAW chemical shift calculation.

PubMed

Yazawa, Koji; Suzuki, Furitsu; Nishiyama, Yusuke; Ohata, Takuya; Aoki, Akihiro; Nishimura, Katsuyuki; Kaji, Hironori; Shimizu, Tadashi; Asakura, Tetsuo

2012-11-25

The accurate (1)H positions of alanine tripeptide, A(3), with anti-parallel and parallel β-sheet structures could be determined by highly resolved (1)H DQMAS solid-state NMR spectra and (1)H chemical shift calculation with gauge-including projector augmented wave calculations.

Analytic Interatomic Forces in the Random Phase Approximation

NASA Astrophysics Data System (ADS)

Ramberger, Benjamin; Schäfer, Tobias; Kresse, Georg

2017-03-01

We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the G W approximation. This relationship allows us to derive compact equations for the RPA interatomic forces. We also show that position dependent overlap operators are elegantly incorporated in the present framework. The RPA force equations have been implemented in the projector augmented wave formalism, and we present illustrative applications, including ab initio molecular dynamics simulations, the calculation of phonon dispersion relations for diamond and graphite, as well as structural relaxations for water on boron nitride. The present derivation establishes a concise framework for forces within perturbative approaches and is also applicable to more involved approximations for the correlation energy.

Projector-based augmented reality for intuitive intraoperative guidance in image-guided 3D interstitial brachytherapy.

PubMed

Krempien, Robert; Hoppe, Harald; Kahrs, Lüder; Daeuber, Sascha; Schorr, Oliver; Eggers, Georg; Bischof, Marc; Munter, Marc W; Debus, Juergen; Harms, Wolfgang

2008-03-01

The aim of this study is to implement augmented reality in real-time image-guided interstitial brachytherapy to allow an intuitive real-time intraoperative orientation. The developed system consists of a common video projector, two high-resolution charge coupled device cameras, and an off-the-shelf notebook. The projector was used as a scanning device by projecting coded-light patterns to register the patient and superimpose the operating field with planning data and additional information in arbitrary colors. Subsequent movements of the nonfixed patient were detected by means of stereoscopically tracking passive markers attached to the patient. In a first clinical study, we evaluated the whole process chain from image acquisition to data projection and determined overall accuracy with 10 patients undergoing implantation. The described method enabled the surgeon to visualize planning data on top of any preoperatively segmented and triangulated surface (skin) with direct line of sight during the operation. Furthermore, the tracking system allowed dynamic adjustment of the data to the patient's current position and therefore eliminated the need for rigid fixation. Because of soft-part displacement, we obtained an average deviation of 1.1 mm by moving the patient, whereas changing the projector's position resulted in an average deviation of 0.9 mm. Mean deviation of all needles of an implant was 1.4 mm (range, 0.3-2.7 mm). The developed low-cost augmented-reality system proved to be accurate and feasible in interstitial brachytherapy. The system meets clinical demands and enables intuitive real-time intraoperative orientation and monitoring of needle implantation.

First principle study of structural, electronic and fermi surface properties of aluminum praseodymium

NASA Astrophysics Data System (ADS)

Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

2018-05-01

We present a structural, Electronic and Fermi surface properties of Aluminum Praseodymium (AlPr) using First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state properties along with electronic and Fermi surface properties are studied. It is found that AlPr is metallic and the bonding between Al and Pr is covalent.

Orbital dependent functionals: An atom projector augmented wave method implementation

NASA Astrophysics Data System (ADS)

Xu, Xiao

This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P. E. Blochl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbital-dependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAW-KLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.

Cd in SnO: Probing structural effects on the electronic structure of doped oxide semiconductors through the electric field gradient at the Cd nucleus

NASA Astrophysics Data System (ADS)

Errico, Leonardo A.; Rentería, Mario; Petrilli, Helena M.

2007-04-01

We perform an ab initio study of the electric field gradient (EFG) at the nucleus of Cd impurities at substitutional Sn sites in crystalline SnO. The full-potential linearized-augmented plane wave and the projector augmented wave methods used here allow us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way using a supercell approach in a state-of-the-art way. Effects of the impurity charge state on the electronic and structural properties are also discussed. Since the EFG is a very subtle quantity, its determination is very useful to probe ground-state properties such as the charge density. We show that the EFG is very sensitive to structural relaxations induced by the impurity. Our theoretical predictions are compared with available experimental results.

Projector-Based Augmented Reality for Quality Inspection of Scanned Objects

NASA Astrophysics Data System (ADS)

Kern, J.; Weinmann, M.; Wursthorn, S.

2017-09-01

After scanning or reconstructing the geometry of objects, we need to inspect the result of our work. Are there any parts missing? Is every detail covered in the desired quality? We typically do this by looking at the resulting point clouds or meshes of our objects on-screen. What, if we could see the information directly visualized on the object itself? Augmented reality is the generic term for bringing virtual information into our real environment. In our paper, we show how we can project any 3D information like thematic visualizations or specific monitoring information with reference to our object onto the object's surface itself, thus augmenting it with additional information. For small objects that could for instance be scanned in a laboratory, we propose a low-cost method involving a projector-camera system to solve this task. The user only needs a calibration board with coded fiducial markers to calibrate the system and to estimate the projector's pose later on for projecting textures with information onto the object's surface. Changes within the projected 3D information or of the projector's pose will be applied in real-time. Our results clearly reveal that such a simple setup will deliver a good quality of the augmented information.

Combining 27Al Solid-State NMR and First-Principles Simulations To Explore Crystal Structure in Disordered Aluminum Oxynitride.

PubMed

Tu, Bingtian; Liu, Xin; Wang, Hao; Wang, Weimin; Zhai, Pengcheng; Fu, Zhengyi

2016-12-19

The nuclear magnetic resonance (NMR) technique gives insight into the local information in a crystal structure, while Rietveld refinement of powder X-ray diffraction (PXRD) sketches out the framework of a crystal lattice. In this work, first-principles calculations were combined with the solid-state NMR technique and Rietveld refinement to explore the crystal structure of a disordered aluminum oxynitride (γ-alon). The theoretical NMR parameters (chemical shift, δ iso , quadrupolar coupling constants, C Q , and asymmetry parameter, η) of Al 22.5 O 28.5 N 3.5 , predicted by the gauge-including projector augmented wave (GIPAW) algorithm, were used to facilitate the analytical investigation of the 27 Al magic-angle spinning (MAS) NMR spectra of the as-prepared sample, whose formula was confirmed to be Al 2.811 O 3.565 N 0.435 by quantitative analysis. The experimental δ iso , C Q , and η of 27 Al showed a small discrepancy compared with theoretical models. The ratio of aluminum located at the 8a to 16d sites was calculated to be 0.531 from the relative integration of peaks in the 27 Al NMR spectra. The occupancies of aluminum at the 8a and 16d positions were determined through NMR investigations to be 0.9755 and 0.9178, respectively, and were used in the Rietveld refinement to obtain the lattice parameter and anion parameter of Al 2.811 O 3.565 N 0.435 . The results from 27 Al NMR investigations and PXRD structural refinement complemented each other. This work provides a powerful and accessible strategy to precisely understand the crystal structure of novel oxynitride materials with multiple disorder.

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.

PubMed

Dohn, A O; Jónsson, E Ö; Levi, G; Mortensen, J J; Lopez-Acevedo, O; Thygesen, K S; Jacobsen, K W; Ulstrup, J; Henriksen, N E; Møller, K B; Jónsson, H

2017-12-12

A multiscale density functional theory-quantum mechanics/molecular mechanics (DFT-QM/MM) scheme is presented, based on an efficient electrostatic coupling between the electronic density obtained from a grid-based projector augmented wave (GPAW) implementation of density functional theory and a classical potential energy function. The scheme is implemented in a general fashion and can be used with various choices for the descriptions of the QM or MM regions. Tests on H 2 O clusters, ranging from dimer to decamer show that no systematic energy errors are introduced by the coupling that exceeds the differences in the QM and MM descriptions. Over 1 ns of liquid water, Born-Oppenheimer QM/MM molecular dynamics (MD) are sampled combining 10 parallel simulations, showing consistent liquid water structure over the QM/MM border. The method is applied in extensive parallel MD simulations of an aqueous solution of the diplatinum [Pt 2 (P 2 O 5 H 2 ) 4 ] 4- complex (PtPOP), spanning a total time period of roughly half a nanosecond. An average Pt-Pt distance deviating only 0.01 Å from experimental results, and a ground-state Pt-Pt oscillation frequency deviating by <2% from experimental results were obtained. The simulations highlight a remarkable harmonicity of the Pt-Pt oscillation, while also showing clear signs of Pt-H hydrogen bonding and directional coordination of water molecules along the Pt-Pt axis of the complex.

Nearly metastable rhombohedral phases of bcc metals

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Finkenstadt, Daniel

2008-02-01

The energy E(c/a) for a bcc element stretched along its [001] axis (the Bain path) has a minimum at c/a=1 , a maximum at c/a=2 , and an elastically unstable local minimum at c/a>2 . An alternative path connecting the bcc and fcc structures is the rhombohedral lattice. The primitive lattice has R3¯m symmetry, with the angle α changing from 109.4° (bcc), to 90° (simple cubic), to 60 ° (fcc). We study this path for the non-magnetic bcc transition metals (V, Nb, Mo, Ta, and W) using both all-electron linearized augmented plane wave and projector augmented wave VASP codes. Except for Ta, the energy E(α) has a local maximum at α=60° , with local minima near 55° and 70° , the latter having lower energy, suggesting the possibility of a metastable rhombohedral state for these materials. We first examine the elastic stability of the 70° minimum structure, and determine that only W is elastically stable in this structure, with the smallest eigenvalue of the elastic tensor at 4GPa . We then consider the possibility that tungsten is actually metastable in this structure by looking at its vibrational and third-order elastic stability.

NMR parameters in column 13 metal fluoride compounds (AlF₃, GaF₃, InF₃ and TlF) from first principle calculations.

PubMed

Sadoc, Aymeric; Biswal, Mamata; Body, Monique; Legein, Christophe; Boucher, Florent; Massiot, Dominique; Fayon, Franck

2014-01-01

The relationship between the experimental (19)F isotropic chemical shift and the (19)F isotropic shielding calculated using the gauge including projector augmented-wave (GIPAW) method with PBE functional is investigated in the case of GaF3, InF3, TlF and several AlF3 polymorphs. It is shown that the linear correlation between experimental and DFT-PBE calculated values previously established on alkali, alkaline earth and rare earth of column 3 basic fluorides (Sadoc et al., Phys. Chem. Chem. Phys. 13 (2011) 18539-18550) remains valid in the case of column 13 metal fluorides, indicating that it allows predicting (19)F solid state NMR spectra of a broad range of crystalline fluorides with a relatively good accuracy. For the isostructural α-AlF3, GaF3 and InF3 phases, PBE-DFT geometry optimization leads to noticeably overbended M-F-M bond angles and underestimated (27)Al, (71)Ga and (115)In calculated quadrupolar coupling constants. For the studied compounds, whose structures are built of corner shared MF6 octahedra, it is shown that the electric field gradient (EFG) tensor at the cationic sites is not related to distortions of the octahedral units, in contrast to what previously observed for isolated AlF6 octahedra in fluoroaluminates. Copyright © 2014 Elsevier Inc. All rights reserved.

Generic precise augmented reality guiding system and its calibration method based on 3D virtual model.

PubMed

Liu, Miao; Yang, Shourui; Wang, Zhangying; Huang, Shujun; Liu, Yue; Niu, Zhenqi; Zhang, Xiaoxuan; Zhu, Jigui; Zhang, Zonghua

2016-05-30

Augmented reality system can be applied to provide precise guidance for various kinds of manual works. The adaptability and guiding accuracy of such systems are decided by the computational model and the corresponding calibration method. In this paper, a novel type of augmented reality guiding system and the corresponding designing scheme are proposed. Guided by external positioning equipment, the proposed system can achieve high relative indication accuracy in a large working space. Meanwhile, the proposed system is realized with a digital projector and the general back projection model is derived with geometry relationship between digitized 3D model and the projector in free space. The corresponding calibration method is also designed for the proposed system to obtain the parameters of projector. To validate the proposed back projection model, the coordinate data collected by a 3D positioning equipment is used to calculate and optimize the extrinsic parameters. The final projecting indication accuracy of the system is verified with subpixel pattern projecting technique.

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

Yu, Kuang; Libisch, Florian; Carter, Emily A., E-mail: eac@princeton.edu

We report a new implementation of the density functional embedding theory (DFET) in the VASP code, using the projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The new algorithm generates robust and physically correct embedding potentials, as we verified using several test systems including a covalently bound molecule, a metal surface, and bulk semiconductors. We show that with the resulting embedding potential, embedded cluster models can reproduce the electronic structure of point defects in bulk semiconductors, thereby demonstrating the validity of DFET in semiconductors for the first time. Compared to ourmore » previous version, the new implementation of DFET within VASP affords use of all features of VASP (e.g., a systematic PAW library, a wide selection of functionals, a more flexible choice of U correction formalisms, and faster computational speed) with DFET. Furthermore, our results are fairly robust with respect to both plane-wave and Gaussian type orbital basis sets in the embedded cluster calculations. This suggests that the density functional embedding method is potentially an accurate and efficient way to study properties of isolated defects in semiconductors.« less

The Principle of the Fermionic Projector: An Approach for Quantum Gravity?

NASA Astrophysics Data System (ADS)

Finster, Felix

In this short article we introduce the mathematical framework of the principle of the fermionic projector and set up a variational principle in discrete space-time. The underlying physical principles are discussed. We outline the connection to the continuum theory and state recent results. In the last two sections, we speculate on how it might be possible to describe quantum gravity within this framework.

Advanced capabilities for materials modelling with Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A., Jr.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.

2017-11-01

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Giannozzi, P; Andreussi, O; Brumme, T; Bunau, O; Buongiorno Nardelli, M; Calandra, M; Car, R; Cavazzoni, C; Ceresoli, D; Cococcioni, M; Colonna, N; Carnimeo, I; Dal Corso, A; de Gironcoli, S; Delugas, P; DiStasio, R A; Ferretti, A; Floris, A; Fratesi, G; Fugallo, G; Gebauer, R; Gerstmann, U; Giustino, F; Gorni, T; Jia, J; Kawamura, M; Ko, H-Y; Kokalj, A; Küçükbenli, E; Lazzeri, M; Marsili, M; Marzari, N; Mauri, F; Nguyen, N L; Nguyen, H-V; Otero-de-la-Roza, A; Paulatto, L; Poncé, S; Rocca, D; Sabatini, R; Santra, B; Schlipf, M; Seitsonen, A P; Smogunov, A; Timrov, I; Thonhauser, T; Umari, P; Vast, N; Wu, X; Baroni, S

2017-10-24

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Andreussi, Oliviero; Brumme, Thomas; Bunau, Oana; Buongiorno Nardelli, Marco; Calandra, Matteo; Car, Roberto; Cavazzoni, Carlo; Ceresoli, Davide; Cococcioni, Matteo; Colonna, Nicola; Carnimeo, Ivan; Dal Corso, Andrea; de Gironcoli, Stefano; Delugas, Pietro; DiStasio, Robert; Ferretti, Andrea; Floris, Andrea; Fratesi, Guido; Fugallo, Giorgia; Gebauer, Ralph; Gerstmann, Uwe; Giustino, Feliciano; Gorni, Tommaso; Jia, Junteng; Kawamura, Mitsuaki; Ko, Hsin-Yu; Kokalj, Anton; Küçükbenli, Emine; Lazzeri, Michele; Marsili, Margherita; Marzari, Nicola; Mauri, Francesco; Nguyen, Ngoc Linh; Nguyen, Huy-Viet; Otero-de-la-Roza, Alberto; Paulatto, Lorenzo; Poncé, Samuel; Giannozzi, Paolo; Rocca, Dario; Sabatini, Riccardo; Santra, Biswajit; Schlipf, Martin; Seitsonen, Ari Paavo; Smogunov, Alexander; Timrov, Iurii; Thonhauser, Timo; Umari, Paolo; Vast, Nathalie; Wu, Xifan; Baroni, Stefano

2017-09-27

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software. © 2017 IOP Publishing Ltd.

Out-of-Focus Projector Calibration Method with Distortion Correction on the Projection Plane in the Structured Light Three-Dimensional Measurement System.

PubMed

Zhang, Jiarui; Zhang, Yingjie; Chen, Bo

2017-12-20

The three-dimensional measurement system with a binary defocusing technique is widely applied in diverse fields. The measurement accuracy is mainly determined by out-of-focus projector calibration accuracy. In this paper, a high-precision out-of-focus projector calibration method that is based on distortion correction on the projection plane and nonlinear optimization algorithm is proposed. To this end, the paper experimentally presents the principle that the projector has noticeable distortions outside its focus plane. In terms of this principle, the proposed method uses a high-order radial and tangential lens distortion representation on the projection plane to correct the calibration residuals caused by projection distortion. The final accuracy parameters of out-of-focus projector were obtained using a nonlinear optimization algorithm with good initial values, which were provided by coarsely calibrating the parameters of the out-of-focus projector on the focal and projection planes. Finally, the experimental results demonstrated that the proposed method can accuracy calibrate an out-of-focus projector, regardless of the amount of defocusing.

Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs.

PubMed

Rezende, Carlos A; San Gil, Rosane A S; Borré, Leandro B; Pires, José Ricardo; Vaiss, Viviane S; Resende, Jackson A L C; Leitão, Alexandre A; De Alencastro, Ricardo B; Leal, Katia Z

2016-09-01

The experiments of carvedilol form II, form III, and hydrate by (13)C and (15)N cross-polarization magic-angle spinning (CP MAS) are reported. The GIPAW (gauge-including projector-augmented wave) method from DFT (density functional theory) calculations was used to simulate (13)C and (15)N chemical shifts. A very good agreement was found for the comparison between the global results of experimental and calculated nuclear magnetic resonance (NMR) chemical shifts for carvedilol polymorphs. This work aims a comprehensive understanding of carvedilol crystalline forms employing solution and solid-state NMR as well as DFT calculations. Copyright © 2016. Published by Elsevier Inc.

A Mobile Mixed-Reality Environment for Children's Storytelling Using a Handheld Projector and a Robot

ERIC Educational Resources Information Center

Sugimoto, Masanori

2011-01-01

This paper describes a system called GENTORO that uses a robot and a handheld projector for supporting children's storytelling activities. GENTORO differs from many existing systems in that children can make a robot play their own story in a physical space augmented by mixed-reality technologies. Pilot studies have been conducted to clarify the…

Principle component analyses of questionnaires measuring individual differences in synaesthetic phenomenology.

PubMed

Anderson, Hazel P; Ward, Jamie

2015-05-01

Questionnaires have been developed for categorising grapheme-colour synaesthetes into two sub-types based on phenomenology: associators and projectors. The general approach has been to assume a priori the existence of two sub-types on a single dimension (with endpoints as projector and associator) rather than explore, in a data-driven fashion, other possible models. We collected responses from 175 grapheme-colour synaesthetes on two questionnaires, the Illustrated Synaesthetic Experience Questionnaire (Skelton, Ludwig, & Mohr, 2009) and Rouw and Scholte's (2007) Projector-Associator Questionnaire. After Principle Component Analysis both questionnaires were comprised of two factors which coincide with the projector/associator distinction. This suggests that projectors and associators are not opposites of each other, but separate dimensions of experience (e.g. some synaesthetes claim to be both, others claim to be neither). The revised questionnaires provide a useful tool for researchers and insights into the phenomenology of synaesthesia. Copyright © 2015 Elsevier Inc. All rights reserved.

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

Mattsson, Ann E.

Density Functional Theory (DFT) based Equation of State (EOS) construction is a prominent part of Sandia’s capabilities to support engineering sciences. This capability is based on augmenting experimental data with information gained from computational investigations, especially in those parts of the phase space where experimental data is hard, dangerous, or expensive to obtain. A key part of the success of the Sandia approach is the fundamental science work supporting the computational capability. Not only does this work enhance the capability to perform highly accurate calculations but it also provides crucial insight into the limitations of the computational tools, providing highmore » confidence in the results even where results cannot be, or have not yet been, validated by experimental data. This report concerns the key ingredient of projector augmented-wave (PAW) potentials for use in pseudo-potential computational codes. Using the tools discussed in SAND2012-7389 we assess the standard Vienna Ab-initio Simulation Package (VASP) PAWs for Molybdenum.« less

Computational research on lithium ion battery materials

NASA Astrophysics Data System (ADS)

Tang, Ping

Crystals of LiFePO4 and related materials have recently received a lot of attention due to their very promising use as cathodes in rechargeable lithium ion batteries. This thesis studied the electronic structures of FePO 4 and LiMPO4, where M=Mn, Fe, Co and Ni within the framework of density-functional theory. The first study compared the electronic structures of the LiMPO 4 and FePO4 materials in their electrochemically active olivine form, using the LAPW (linear augmented plane wave) method [1]. A comparison of results for various spin configurations suggested that the ferromagnetic configuration can serve as a useful approximation for studying general features of these systems. The partial densities of states for the LiMPO4 materials are remarkably similar to each other, showing the transition metal 3d states forming narrow bands above the O 2p band. By contrast, in absence of Li, the majority spin transition metal 3d states are well-hybridized with the O 2p band in FePO4. The second study compared the electronic structures of FePO4 in several crystal structures including an olivine, monoclinic, quartz-like, and CrVO4-like form [2,3]. For this work, in addition to the LAPW method, PAW (Projector Augmented Wave) [4], and PWscf (plane-wave pseudopotential) [5] methods were used. By carefully adjusting the computational parameters, very similar results were achieved for the three independent computational methods. Results for the relative stability of the four crystal structures are reported. In addition, partial densities of state analyses show qualitative information about the crystal field splittings and bond hybridizations and help rationalize the understanding of the electrochemical and stability properties of these materials.

Bulletin Boards and 3-D Showcases That Capture Them with Pizzazz. Volume 2.

ERIC Educational Resources Information Center

Hawthorne, Karen; Gibson, Jane E.

This book features bulletin boards and showcases, designed to motivate readers to use the library, that have been the favorites of students in grades 7-12. Chapter 1 covers getting started, including principles of design, tools of design, background, borders, letters, leaves and flowers, opaque projector/overhead projector/document projector,…

Insight into the adsorption of chloramphenicol on a vermiculite surface

NASA Astrophysics Data System (ADS)

Tri, Nguyen Ngoc; Carvalho, A. J. P.; Dordio, A. V.; Nguyen, Minh Tho; Trung, Nguyen Tien

2018-05-01

Four stable configurations were found upon adsorption of the chloramphenicol on a period slab model of the vermiculite surface, using the PBE and C09-vdW functionals in a projector-augmented wave (PAW) method approach. The adsorption is a strong chemisorption process, characterized by an adsorption energy of -106.5 kcal mol-1 at the most stable configuration. Stability of configurations contributed mainly by Mg⋯O/Cl attractive electrostatic interactions and C/Osbnd H⋯O hydrogen bonds. It is remarkable that the vermiculite is found to be a solid material with good potential to be used for adsorption and consequent removal of this type of antibiotic drugs.

Solid-state NMR as an effective method of polymorphic analysis: solid dosage forms of clopidogrel hydrogensulfate.

PubMed

Pindelska, Edyta; Szeleszczuk, Lukasz; Pisklak, Dariusz Maciej; Mazurek, Andrzej; Kolodziejski, Waclaw

2015-01-01

Clopidogrel hydrogensulfate (HSCL) is an antiplatelet agent, one of top-selling drugs in the world. In this paper, we have described a rapid and convenient method of verification which polymorph of HSCL is present in its final solid dosage form. Our methodology based on solid-state NMR spectroscopy and ab initio gauge-including projector-augmented wave calculations of NMR shielding constants is appropriate for currently available commercial solid dosage forms of HSCL. Furthermore, such structural characterization can assist with the development of new pharmaceutical products containing HSCL and also be useful in the identification of counterfeit drugs. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

Solid-state NMR studies of theophylline co-crystals with dicarboxylic acids.

PubMed

Pindelska, Edyta; Sokal, Agnieszka; Szeleszczuk, Lukasz; Pisklak, Dariusz Maciej; Kolodziejski, Waclaw

2014-11-01

In this work, three polycrystalline materials containing co-crystals of theophylline with malonic, maleic, and glutaric acids were studied using (13)C, (15)N and (1)H solid-state NMR and FT-IR spectroscopy. The NMR assignments were supported by gauge including projector augmented waves (GIPAW) calculations of chemical shielding, performed using X-ray determined geometry. The experimental (13)C cross polarization/magic angle spinning (CP/MAS) NMR results and the calculated isotropic chemical shifts were in excellent agreement. A rapid and convenient method for theophylline co-crystals crystal structure analysis has been proposed for co-crystals, which are potentially new APIs. Copyright © 2014 Elsevier B.V. All rights reserved.

The Fermionic Projector, entanglement and the collapse of the wave function

NASA Astrophysics Data System (ADS)

Finster, Felix

2011-07-01

After a brief introduction to the fermionic projector approach, we review how entanglement and second quantized bosonic and fermionic fields can be described in this framework. The constructions are discussed with regard to decoherence phenomena and the measurement problem. We propose a mechanism leading to the collapse of the wave function in the quantum mechanical measurement process.

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

Krempien, Robert; Hoppe, Harald; Kahrs, Lueder

Purpose: The aim of this study is to implement augmented reality in real-time image-guided interstitial brachytherapy to allow an intuitive real-time intraoperative orientation. Methods and Materials: The developed system consists of a common video projector, two high-resolution charge coupled device cameras, and an off-the-shelf notebook. The projector was used as a scanning device by projecting coded-light patterns to register the patient and superimpose the operating field with planning data and additional information in arbitrary colors. Subsequent movements of the nonfixed patient were detected by means of stereoscopically tracking passive markers attached to the patient. Results: In a first clinical study,more » we evaluated the whole process chain from image acquisition to data projection and determined overall accuracy with 10 patients undergoing implantation. The described method enabled the surgeon to visualize planning data on top of any preoperatively segmented and triangulated surface (skin) with direct line of sight during the operation. Furthermore, the tracking system allowed dynamic adjustment of the data to the patient's current position and therefore eliminated the need for rigid fixation. Because of soft-part displacement, we obtained an average deviation of 1.1 mm by moving the patient, whereas changing the projector's position resulted in an average deviation of 0.9 mm. Mean deviation of all needles of an implant was 1.4 mm (range, 0.3-2.7 mm). Conclusions: The developed low-cost augmented-reality system proved to be accurate and feasible in interstitial brachytherapy. The system meets clinical demands and enables intuitive real-time intraoperative orientation and monitoring of needle implantation.« less

Computer Augmented Lectures (CAL): A New Teaching Technique for Chemistry.

ERIC Educational Resources Information Center

Masten, F. A.; And Others

A new technique described as computer augmented lectures (CAL) is being used at the University of Texas at Austin. It involves the integration of on-line, interactive, time sharing computer terminals and theater size video projectors for large screen display. This paper covers the basic concept, pedagogical techniques, experiments conducted,…

Computational investigations of the band structure, and thermodynamic and optical features of thorium-based oxide ThGeO4 using the full-potential linearized augmented plane-wave plus local orbital approach

NASA Astrophysics Data System (ADS)

Chiker, F.; Khachai, H.; Mathieu, C.; Bin-Omran, S.; Kada, Belkacem; Sun, Xiao-Wei; Sandeep; Rai, D. P.; Khenata, R.

2018-05-01

In this study, first-principles investigations were performed using the full-potential linearized augmented plane-wave method of the structural and optoelectronic properties of thorium germinate (ThGeO4), a high-K dielectric material. Under ambient conditions, the structural properties calculated for ThGeO4 in the zircon phase were in excellent agreement with the available experimental data. Furthermore, using the modified Becke -Johnson correction method, the calculated band gaps and optical constants accurately described this compound. Finally, the thermal properties were predicted over a temperature range of 0-700 K and pressures up to 11 GPa using the quasi-harmonic Debye model, where the variations in the heat capacity, primitive cell volume, and thermal expansion coefficients were determined successfully.

Recent advancements in system design for miniaturized MEMS-based laser projectors

NASA Astrophysics Data System (ADS)

Scholles, M.; Frommhagen, K.; Gerwig, Ch.; Knobbe, J.; Lakner, H.; Schlebusch, D.; Schwarzenberg, M.; Vogel, U.

2008-02-01

Laser projection systems that use the flying spot principle and which are based on a single MEMS micro scanning mirrors are a very promising way to build ultra-compact projectors that may fit into mobile devices. First demonstrators that show the feasibility of this approach and the applicability of the micro scanning mirror developed by Fraunhofer IPMS for these systems have already been presented. However, a number of items still have to be resolved until miniaturized laser projectors are ready for the market. This contribution describes progress on several different items, each of them of major importance for laser projection systems. First of all, the overall performance of the system has been increased from VGA resolution to SVGA (800×600 pixels) with easy connection to a PC via DVI interface or by using the projector as embedded system with direct camera interface. Secondly, the degree of integration of the electronics has been enhanced by design of an application specific analog front end IC for the micro scanning mirror. It has been fabricated in a special high voltage technology and does not only allow to generate driving signals for the scanning mirror with amplitudes of up to 200V but also integrates position detection of the mirror by several methods. Thirdly, first results concerning Speckle reduction have been achieved, which is necessary for generation of images with high quality. Other aspects include laser modulation and solutions regarding projection on tilted screens which is possible because of the unlimited depth of focus.

A micro-machined source transducer for a parametric array in air.

PubMed

Lee, Haksue; Kang, Daesil; Moon, Wonkyu

2009-04-01

Parametric array applications in air, such as highly directional parametric loudspeaker systems, usually rely on large radiators to generate the high-intensity primary beams required for nonlinear interactions. However, a conventional transducer, as a primary wave projector, requires a great deal of electrical power because its electroacoustic efficiency is very low due to the large characteristic mechanical impedance in air. The feasibility of a micro-machined ultrasonic transducer as an efficient finite-amplitude wave projector was studied. A piezoelectric micro-machined ultrasonic transducer array consisting of lead zirconate titanate uni-morph elements was designed and fabricated for this purpose. Theoretical and experimental evaluations showed that a micro-machined ultrasonic transducer array can be used as an efficient source transducer for a parametric array in air. The beam patterns and propagation curves of the difference frequency wave and the primary wave generated by the micro-machined ultrasonic transducer array were measured. Although the theoretical results were based on ideal parametric array models, the theoretical data explained the experimental results reasonably well. These experiments demonstrated the potential of micro-machined primary wave projector.

First-principles investigation for some physical properties of some fluoroperovskites compounds ABF3 (A = K, Na; B = Mg, Zn)

NASA Astrophysics Data System (ADS)

Bakri, Badis; Driss, Zied; Berri, Saadi; Khenata, Rabah

2017-12-01

In this work, the structural, electronic and optical properties of fluoroperovskite ABF3 (A = K, Na; B = Mg, Zn) were studied using two different approaches: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation features such as the lattice constant, bulk modulus and its pressure derivative are reported. The ground state properties of these compounds such as the equilibrium lattice constant and the bulk modulus are in good agreement with the experimental results. The first principles calculations were performed to study the electronic structures of ABF3(A = K, Na; B = Mg, Zn) compounds and the results indicated that these four compounds are indirect band gap insulators. The optical properties are analysed and the source of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 25 eV have also been reported and discussed.

Development of an Interactive Augmented Environment and Its Application to Autonomous Learning for Quadruped Robots

NASA Astrophysics Data System (ADS)

Kobayashi, Hayato; Osaki, Tsugutoyo; Okuyama, Tetsuro; Gramm, Joshua; Ishino, Akira; Shinohara, Ayumi

This paper describes an interactive experimental environment for autonomous soccer robots, which is a soccer field augmented by utilizing camera input and projector output. This environment, in a sense, plays an intermediate role between simulated environments and real environments. We can simulate some parts of real environments, e.g., real objects such as robots or a ball, and reflect simulated data into the real environments, e.g., to visualize the positions on the field, so as to create a situation that allows easy debugging of robot programs. The significant point compared with analogous work is that virtual objects are touchable in this system owing to projectors. We also show the portable version of our system that does not require ceiling cameras. As an application in the augmented environment, we address the learning of goalie strategies on real quadruped robots in penalty kicks. We make our robots utilize virtual balls in order to perform only quadruped locomotion in real environments, which is quite difficult to simulate accurately. Our robots autonomously learn and acquire more beneficial strategies without human intervention in our augmented environment than those in a fully simulated environment.

Contribution of first-principles calculations to multinuclear NMR analysis of borosilicate glasses.

PubMed

Soleilhavoup, Anne; Delaye, Jean-Marc; Angeli, Frédéric; Caurant, Daniel; Charpentier, Thibault

2010-12-01

Boron-11 and silicon-29 NMR spectra of xSiO(2)-(1-x)B(2)O(3) glasses (x=0.40, 0.80 and 0.83) have been calculated using a combination of molecular dynamics (MD) simulations with density functional theory (DFT) calculations of NMR parameters. Structure models of 200 atoms have been generated using classical force fields and subsequently relaxed at the PBE-GGAlevel of DFT theory. The gauge including projector augmented wave (GIPAW) method is then employed for computing the shielding and electric field gradient tensors for each silicon and boron atom. Silicon-29 MAS and boron-11 MQMAS NMR spectra of two glasses (x=0.40 and 0.80) have been acquired and theoretical spectra are found to well agree with the experimental data. For boron-11, the NMR parameter distributions have been analysed using a Kernel density estimation (KDE) approach which is shown to highlight its main features. Accordingly, a new analytical model that incorporates the observed correlations between the NMR parameters is introduced. It significantly improves the fit of the (11)B MQMAS spectra and yields, therefore, more reliable NMR parameter distributions. A new analytical model for a quantitative description of the dependence of the silicon-29 and boron-11 isotropic chemical shift upon the bond angles is proposed, which incorporates possibly the effect of SiO(2)-B(2)O(3) intermixing. Combining all the above procedures, we show how distributions of Si-O-T and B-O-T (T=Si, B) bond angles can be estimated from the distribution of isotropic chemical shift of silicon-29 and boron-11, respectively. Copyright © 2010 John Wiley & Sons, Ltd.

Time averaging of NMR chemical shifts in the MLF peptide in the solid state.

PubMed

De Gortari, Itzam; Portella, Guillem; Salvatella, Xavier; Bajaj, Vikram S; van der Wel, Patrick C A; Yates, Jonathan R; Segall, Matthew D; Pickard, Chris J; Payne, Mike C; Vendruscolo, Michele

2010-05-05

Since experimental measurements of NMR chemical shifts provide time and ensemble averaged values, we investigated how these effects should be included when chemical shifts are computed using density functional theory (DFT). We measured the chemical shifts of the N-formyl-L-methionyl-L-leucyl-L-phenylalanine-OMe (MLF) peptide in the solid state, and then used the X-ray structure to calculate the (13)C chemical shifts using the gauge including projector augmented wave (GIPAW) method, which accounts for the periodic nature of the crystal structure, obtaining an overall accuracy of 4.2 ppm. In order to understand the origin of the difference between experimental and calculated chemical shifts, we carried out first-principles molecular dynamics simulations to characterize the molecular motion of the MLF peptide on the picosecond time scale. We found that (13)C chemical shifts experience very rapid fluctuations of more than 20 ppm that are averaged out over less than 200 fs. Taking account of these fluctuations in the calculation of the chemical shifts resulted in an accuracy of 3.3 ppm. To investigate the effects of averaging over longer time scales we sampled the rotameric states populated by the MLF peptides in the solid state by performing a total of 5 micros classical molecular dynamics simulations. By averaging the chemical shifts over these rotameric states, we increased the accuracy of the chemical shift calculations to 3.0 ppm, with less than 1 ppm error in 10 out of 22 cases. These results suggests that better DFT-based predictions of chemical shifts of peptides and proteins will be achieved by developing improved computational strategies capable of taking into account the averaging process up to the millisecond time scale on which the chemical shift measurements report.

Lattice dynamics, elasticity and magnetic abnormality in ordered crystalline alloys Fe3Pt at high pressures

NASA Astrophysics Data System (ADS)

Cheng, Tai-min; Yu, Guo-Liang; Su, Yong; Ge, Chong-Yuan; Zhang, Xin-Xin; Zhu, Lin; Li, Lin

2018-05-01

The ordered crystalline Invar alloy Fe3Pt is in a special magnetic critical state, under which the lattice dynamic stability of the system is extremely sensitive to external pressures. We studied the pressure dependence of enthalpy and magnetism of Fe3Pt in different crystalline alloys by using the first-principles projector augmented-wave method based on the density functional theory. Results show that the P4/mbm structure is the ground state structure and is more stable relative to other structures at pressures below 18.54 GPa. The total magnetic moments of L12, I4/mmm and DO22 structures decrease rapidly with pressure and oscillate near the ferromagnetic collapse critical pressure. At the pressure of 43 GPa, the ferrimagnetic property in DO22 structure becomes apparently strengthened and its volume increases rapidly. The lattice dynamics calculation for L12 structures at high pressures shows that the spontaneous magnetization of the system in ferromagnetic states induces the softening of the transverse acoustic phonon TA1 (M), and there exists a strong spontaneous volume magnetostriction at pressures below 26.95 GPa. Especially, the lattice dynamics stability is sensitive to pressure, in the pressure range between the ferromagnetic collapse critical pressure (41.9 GPa) and the magnetism completely disappearing pressure (57.25 GPa), and near the pressure of phase transition from L12 to P4/mbm structure (27.27 GPa). Moreover, the instability of magnetic structure leads to a prominent elastic modulus oscillation, and the spin polarizability of electrons near the Fermi level is very sensitive to pressures in that the pressure range. The pressure induces the stability of the phonon spectra of the system at pressures above 57.25 GPa.

A novel augmented reality system of image projection for image-guided neurosurgery.

PubMed

Mahvash, Mehran; Besharati Tabrizi, Leila

2013-05-01

Augmented reality systems combine virtual images with a real environment. To design and develop an augmented reality system for image-guided surgery of brain tumors using image projection. A virtual image was created in two ways: (1) MRI-based 3D model of the head matched with the segmented lesion of a patient using MRIcro software (version 1.4, freeware, Chris Rorden) and (2) Digital photograph based model in which the tumor region was drawn using image-editing software. The real environment was simulated with a head phantom. For direct projection of the virtual image to the head phantom, a commercially available video projector (PicoPix 1020, Philips) was used. The position and size of the virtual image was adjusted manually for registration, which was performed using anatomical landmarks and fiducial markers position. An augmented reality system for image-guided neurosurgery using direct image projection has been designed successfully and implemented in first evaluation with promising results. The virtual image could be projected to the head phantom and was registered manually. Accurate registration (mean projection error: 0.3 mm) was performed using anatomical landmarks and fiducial markers position. The direct projection of a virtual image to the patients head, skull, or brain surface in real time is an augmented reality system that can be used for image-guided neurosurgery. In this paper, the first evaluation of the system is presented. The encouraging first visualization results indicate that the presented augmented reality system might be an important enhancement of image-guided neurosurgery.

Gravbox - The First Augmented Reality Sandbox for Gravitational Dynamics

NASA Astrophysics Data System (ADS)

Isbell, Jacob; Deam, Sophie; Reed, Mason; Bettis, Wyatt; Lu, Jianbo; Luppen, Zachary; Maier, Erin; McCurdy, Ross; Moore, Sadie; Fu, Hai

2018-01-01

Gravitational effects are an overarching theme in astronomy education, yet existing classroom demonstrations are insufficient in elucidating complex gravitational interactions. Inspired by the augmented reality (AR) sandbox developed by geologists, we have developed Gravbox, the first AR sandbox to demonstrate gravitational dynamics. The arbitrary topography of the sand surface represents the mass distribution of a two-dimensional universe. The computer reads the topography with a Kinect camera, calculates the orbit of a test particle with user-defined position and velocity, and projects the topography contour map and orbit animation with an overhead projector, all within a duty cycle of one second. This creates an interactive and intuitive tool to help students at all levels understand gravitational effects. In this contribution, we will describe the development of the Gravbox prototype and show its current capabilities. The Gravbox software will be publicly available along with a building tutorial.

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

Verma, U. P.; Nayak, V.

Quantum mechanical first principle calculations have been performed to study the electronic and structural properties of TiN and TiAs in zinc blende (ZB) and rock salt (RS) structures. The full-potential linearized augmented plane wave (FP-LAPW) method has been used within the framework of density functional theory (DFT). The exchange correlation functional has been solved employing generalized gradient approximation (GGA). Our predicted results for lattice constants are in good agreement with the earlier findings. The electronic band structures of TiX are metallic in both the phases.

Structure of N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, 13C solid-state NMR and molecular modelling.

PubMed

Hangan, Adriana; Borodi, Gheorghe; Filip, Xenia; Tripon, Carmen; Morari, Cristian; Oprean, Luminita; Filip, Claudiu

2010-12-01

The crystal structure solution of the title compound is determined from microcrystalline powder using a multi-technique approach that combines X-ray powder diffraction (XRPD) data analysis based on direct-space methods with information from (13)C solid-state NMR (SSNMR), and molecular modelling using the GIPAW (gauge including projector augmented-wave) method. The space group is Pbca with one molecule in the asymmetric unit. The proposed methodology proves very useful for unambiguously characterizing the supramolecular arrangement adopted by the N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide molecules in the crystal, which consists of extended double strands held together by C-H···π non-covalent interactions.

Local structure study of Fe dopants in Ni-deficit Ni 3Al alloys

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

V. N. Ivanovski; Umicevic, A.; Belosevic-Cavor, J.

2015-08-24

We found that the local electronic and magnetic structure, hyperfine interactions, and phase composition of polycrystalline Ni–deficient Ni 3-x FexAl (x = 0.18 and 0.36) were investigated by means of 57 Fe Mössbauer spectroscopy. The samples were characterized by X–ray diffraction and magnetization measurements. The ab initio calculations performed with the projector augmented wave method and the calculations of the energies of iron point defects were done to elucidate the electronic structure and site preference of Fe doped Ni 3 Al. Moreover, the value of calculated electric field gradient tensor V zz=1.6 10 21Vm -2 matches well with the resultsmore » of Mössbauer spectroscopy and indicates that the Fe atoms occupy Ni sites.« less

First principles predictions of electronic and elastic properties of BaPb2As2 in the ThCr2Si2-type structure

NASA Astrophysics Data System (ADS)

Bourourou, Y.; Amari, S.; Yahiaoui, I. E.; Bouhafs, B.

2018-01-01

A first-principles approach is used to predicts the electronic and elastic properties of BaPb2As2 superconductor compound, using full-potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) scheme within the local density approximation LDA. The calculated equilibrium structural parameter a agree well with the experiment while the c/a ratio is far away from the experimental result. The band structure, density of states, together with the charge density and chemical bonding are discussed. The calculated elastic constants for our compound indicate that it is mechanically stable at ambient pressure. Polycrystalline elastic moduli (Young's, Bulk, shear Modulus and the Poisson's ratio) were calculated according to the Voigte-Reusse-Hill (VRH) average.

Response to “Comment on ‘Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set’” [J. Chem. Phys. 140, 177103 (2014)

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

Reuter, Matthew G., E-mail: mgreuter@u.northwestern.edu; Harrison, Robert J.

2014-05-07

The thesis of Brandbyge's comment [J. Chem. Phys. 140, 177103 (2014)] is that our operator decoupling condition is immaterial to transport theories, and it appeals to discussions of nonorthogonal basis sets in transport calculations in its arguments. We maintain that the operator condition is to be preferred over the usual matrix conditions and subsequently detail problems in the existing approaches. From this operator perspective, we conclude that nonorthogonal projectors cannot be used and that the projectors must be selected to satisfy the operator decoupling condition. Because these conclusions pertain to operators, the choice of basis set is not germane.

Inexpensive Monocular Pico-Projector-based Augmented Reality Display for Surgical Microscope

PubMed Central

Shi, Chen; Becker, Brian C.; Riviere, Cameron N.

2013-01-01

This paper describes an inexpensive pico-projector-based augmented reality (AR) display for a surgical microscope. The system is designed for use with Micron, an active handheld surgical tool that cancels hand tremor of surgeons to improve microsurgical accuracy. Using the AR display, virtual cues can be injected into the microscope view to track the movement of the tip of Micron, show the desired position, and indicate the position error. Cues can be used to maintain high performance by helping the surgeon to avoid drifting out of the workspace of the instrument. Also, boundary information such as the view range of the cameras that record surgical procedures can be displayed to tell surgeons the operation area. Furthermore, numerical, textual, or graphical information can be displayed, showing such things as tool tip depth in the work space and on/off status of the canceling function of Micron. PMID:25264542

Scanning laser beam displays based on a 2D MEMS

NASA Astrophysics Data System (ADS)

Niesten, Maarten; Masood, Taha; Miller, Josh; Tauscher, Jason

2010-05-01

The combination of laser light sources and MEMS technology enables a range of display systems such as ultra small projectors for mobile devices, head-up displays for vehicles, wearable near-eye displays and projection systems for 3D imaging. Images are created by scanning red, green and blue lasers horizontally and vertically with a single two-dimensional MEMS. Due to the excellent beam quality of laser beams, the optical designs are efficient and compact. In addition, the laser illumination enables saturated display colors that are desirable for augmented reality applications where a virtual image is used. With this technology, the smallest projector engine for high volume manufacturing to date has been developed. This projector module has a height of 7 mm and a volume of 5 cc. The resolution of this projector is WVGA. No additional projection optics is required, resulting in an infinite focus depth. Unlike with micro-display projection displays, an increase in resolution will not lead to an increase in size or a decrease in efficiency. Therefore future projectors can be developed that combine a higher resolution in an even smaller and thinner form factor with increased efficiencies that will lead to lower power consumption.

First-principles analysis of C2H2 molecule diffusion and its dissociation process on the ferromagnetic bcc-Fe110 surface.

PubMed

Ikeda, Minoru; Yamasaki, Takahiro; Kaneta, Chioko

2010-09-29

Using the projector-augmented plane wave method, we study diffusion and dissociation processes of C(2)H(2) molecules on the ferromagnetic bcc-Fe(110) surface and investigate the formation process of graphene created by C(2)H(2) molecules. The most stable site for C(2)H(2) on the Fe surface is a hollow site and its adsorption energy is - 3.5 eV. In order to study the diffusion process of the C(2)H(2) molecule, the barrier height energies for the C atom, C(2)-dimer and CH as well as the C(2)H(2) molecule are estimated using the nudged elastic band method. The barrier height energy for C(2)H(2) is 0.71 eV and this indicates that the C(2)H(2) diffuses easily on this FM bcc-Fe(110) surface. We further investigate the two step dissociation process of C(2)H(2) on Fe. The first step is the dissociation of C(2)H(2) into C(2)H and H, and the second step is that of C(2)H into C(2) and H. Their dissociation energies are 0.9 and 1.2 eV, respectively. These energies are relatively small compared to the dissociation energy 7.5 eV of C(2)H(2) into C(2)H and H in the vacuum. Thus, the Fe surface shows catalytic effects. We further investigate the initial formation process of graphene by increasing the coverage of C(2)H(2). The formation process of the benzene molecule on the FM bcc(110) surface is also discussed. We find that there exists a critical coverage of C(2)H(2) which characterizes the beginning of the formation of the graphene.

GIPAW (gauge including projected augmented wave) and local dynamics in 13C and 29Si solid state NMR: the study case of silsesquioxanes (RSiO1.5)8.

PubMed

Gervais, Christel; Bonhomme-Coury, Laure; Mauri, Francesco; Babonneau, Florence; Bonhomme, Christian

2009-08-28

Octameric silsesquioxanes (RSiO(1.5))(8) are versatile and interesting nano building blocks, suitable for the synthesis of nanocomposites with controlled porosity. In this paper, we revisit the (29)Si and (13)C solid state NMR spectroscopy for this class of materials, by using GIPAW (gauge including projected augmented wave) first principles calculations [Pickard & Mauri, Phys. Rev. B, 2001, 63, 245101]. Full tensorial data, including the chemical shift anisotropies (CSA) and the absolute orientation of the corresponding principal axes systems (PAS), were calculated. Subsequent averaging of the calculated tensors (due to fast reorientation of the R groups around the Si-C bonds) allowed for the interpretation of the strong reduction of CSA and dipolar couplings for these derivatives. Good agreement was observed between the averaged calculated data and the experimental parameters. Interesting questions related to the interplay between X-ray crystallography and solid state NMR are raised and will be emphasized.

Three-dimensional shape measurement and calibration for fringe projection by considering unequal height of the projector and the camera

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

Zhu Feipeng; Shi Hongjian; Bai Pengxiang

In fringe projection, the CCD camera and the projector are often placed at equal height. In this paper, we will study the calibration of an unequal arrangement of the CCD camera and the projector. The principle of fringe projection with two-dimensional digital image correlation to acquire the profile of object surface is described in detail. By formula derivation and experiment, the linear relationship between the out-of-plane calibration coefficient and the y coordinate is clearly found. To acquire the three-dimensional (3D) information of an object correctly, this paper presents an effective calibration method with linear least-squares fitting, which is very simplemore » in principle and calibration. Experiments are implemented to validate the availability and reliability of the calibration method.« less

Applying AR technology with a projector-camera system in a history museum

NASA Astrophysics Data System (ADS)

Miyata, Kimiyoshi; Shiroishi, Rina; Inoue, Yuka

2011-01-01

In this research, an AR (augmented reality) technology with projector-camera system is proposed for a history museum to provide user-friendly interface and pseudo hands-on exhibition. The proposed system is a desktop application and designed for old Japanese coins to enhance the visitors' interests and motivation to investigate them. The size of the old coins are small to recognize their features and the surface of the coins has fine structures on both sides, so it is meaningful to show the reverse side and enlarged image of the coins to the visitors for enhancing their interest and motivation. The image of the reverse side of the coins is displayed based on the AR technology to reverse the AR marker by the user. The information to augment the coins is projected by using a data projector, and the information is placed nearby the coins. The proposed system contributes to develop an exhibition method based on the combinations of the real artifacts and the AR technology, and demonstrated the flexibility and capability to offer background information relating to the old Japanese coins. However, the accuracy of the detection and tracking of the markers and visitor evaluation survey are required to improve the effectiveness of the system.

Projection Mapping User Interface for Disabled People

PubMed Central

Simutis, Rimvydas; Maskeliūnas, Rytis

2018-01-01

Difficulty in communicating is one of the key challenges for people suffering from severe motor and speech disabilities. Often such person can communicate and interact with the environment only using assistive technologies. This paper presents a multifunctional user interface designed to improve communication efficiency and person independence. The main component of this interface is a projection mapping technique used to highlight objects in the environment. Projection mapping makes it possible to create a natural augmented reality information presentation method. The user interface combines a depth sensor and a projector to create camera-projector system. We provide a detailed description of camera-projector system calibration procedure. The described system performs tabletop object detection and automatic projection mapping. Multiple user input modalities have been integrated into the multifunctional user interface. Such system can be adapted to the needs of people with various disabilities. PMID:29686827

Projection Mapping User Interface for Disabled People.

PubMed

Gelšvartas, Julius; Simutis, Rimvydas; Maskeliūnas, Rytis

2018-01-01

Difficulty in communicating is one of the key challenges for people suffering from severe motor and speech disabilities. Often such person can communicate and interact with the environment only using assistive technologies. This paper presents a multifunctional user interface designed to improve communication efficiency and person independence. The main component of this interface is a projection mapping technique used to highlight objects in the environment. Projection mapping makes it possible to create a natural augmented reality information presentation method. The user interface combines a depth sensor and a projector to create camera-projector system. We provide a detailed description of camera-projector system calibration procedure. The described system performs tabletop object detection and automatic projection mapping. Multiple user input modalities have been integrated into the multifunctional user interface. Such system can be adapted to the needs of people with various disabilities.

Density functional theory calculations of III-N based semiconductors with mBJLDA

NASA Astrophysics Data System (ADS)

Gürel, Hikmet Hakan; Akıncı, Özden; Ünlü, Hilmi

2017-02-01

In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of III-V based nitrides such as GaN, AlN, InN in a zinc-blende cubic structure. First principles calculation using the local density approximation (LDA) and generalized gradient approximation (GGA) underestimate the band gap. We proposed a new potential called modified Becke-Johnson local density approximation (MBJLDA) that combines modified Becke-Johnson exchange potential and the LDA correlation potential to get better band gap results compared to experiment. We compared various exchange-correlation potentials (LSDA, GGA, HSE, and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using MBJLDA density potential gives a better agreement with experimental data for band gaps III-V nitrides based semiconductors.

Stockholder projector analysis: A Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

NASA Astrophysics Data System (ADS)

Vanfleteren, Diederik; Van Neck, Dimitri; Bultinck, Patrick; Ayers, Paul W.; Waroquier, Michel

2012-01-01

A previously introduced partitioning of the molecular one-electron density matrix over atoms and bonds [D. Vanfleteren et al., J. Chem. Phys. 133, 231103 (2010)] is investigated in detail. Orthogonal projection operators are used to define atomic subspaces, as in Natural Population Analysis. The orthogonal projection operators are constructed with a recursive scheme. These operators are chemically relevant and obey a stockholder principle, familiar from the Hirshfeld-I partitioning of the electron density. The stockholder principle is extended to density matrices, where the orthogonal projectors are considered to be atomic fractions of the summed contributions. All calculations are performed as matrix manipulations in one-electron Hilbert space. Mathematical proofs and numerical evidence concerning this recursive scheme are provided in the present paper. The advantages associated with the use of these stockholder projection operators are examined with respect to covalent bond orders, bond polarization, and transferability.

Density functional theory calculations of continuum lowering in strongly coupled plasmas.

PubMed

Vinko, S M; Ciricosta, O; Wark, J S

2014-03-24

An accurate description of the ionization potential depression of ions in plasmas due to their interaction with the environment is a fundamental problem in plasma physics, playing a key role in determining the ionization balance, charge state distribution, opacity and plasma equation of state. Here we present a method to study the structure and position of the continuum of highly ionized dense plasmas using finite-temperature density functional theory in combination with excited-state projector augmented-wave potentials. The method is applied to aluminium plasmas created by intense X-ray irradiation, and shows excellent agreement with recently obtained experimental results. We find that the continuum lowering for ions in dense plasmas at intermediate temperatures is larger than predicted by standard plasma models and explain this effect through the electronic structure of the valence states in these strong-coupling conditions.

Structural and electronic properties of chiral single-wall copper nanotubes

NASA Astrophysics Data System (ADS)

Duan, YingNi; Zhang, JianMin; Xu, KeWei

2014-04-01

The structural, energetic and electronic properties of chiral ( n, m) (3⩽ n⩽6, n/2⩽ m⩽ n) single-wall copper nanotubes (CuNTs) have been investigated by using projector-augmented wave method based on density-functional theory. The (4, 3) CuNT is energetically stable and should be observed experimentally in both free-standing and tip-suspended conditions, whereas the (5, 5) and (6, 4) CuNTs should be observed in free-standing and tip-suspended conditions, respectively. The number of conductance channels in the CuNTs does not always correspond to the number of atomic strands comprising the nanotube. Charge density contours show that there is an enhanced interatomic interaction in CuNTs compared with Cu bulk. Current transporting states display different periods and chirality, the combined effects of which lead to weaker chiral currents on CuNTs.

Carbon diffusion in molten uranium: an ab initio molecular dynamics study

NASA Astrophysics Data System (ADS)

Garrett, Kerry E.; Abrecht, David G.; Kessler, Sean H.; Henson, Neil J.; Devanathan, Ram; Schwantes, Jon M.; Reilly, Dallas D.

2018-04-01

In this work we used ab initio molecular dynamics within the framework of density functional theory and the projector-augmented wave method to study carbon diffusion in liquid uranium at temperatures above 1600 K. The electronic interactions of carbon and uranium were described using the local density approximation (LDA). The self-diffusion of uranium based on this approach is compared with literature computational and experimental results for liquid uranium. The temperature dependence of carbon and uranium diffusion in the melt was evaluated by fitting the resulting diffusion coefficients to an Arrhenius relationship. We found that the LDA calculated activation energy for carbon was nearly twice that of uranium: 0.55 ± 0.03 eV for carbon compared to 0.32 ± 0.04 eV for uranium. Structural analysis of the liquid uranium-carbon system is also discussed.

A Visual Servoing-Based Method for ProCam Systems Calibration

PubMed Central

Berry, Francois; Aider, Omar Ait; Mosnier, Jeremie

2013-01-01

Projector-camera systems are currently used in a wide field of applications, such as 3D reconstruction and augmented reality, and can provide accurate measurements, depending on the configuration and calibration. Frequently, the calibration task is divided into two steps: camera calibration followed by projector calibration. The latter still poses certain problems that are not easy to solve, such as the difficulty in obtaining a set of 2D–3D points to compute the projection matrix between the projector and the world. Existing methods are either not sufficiently accurate or not flexible. We propose an easy and automatic method to calibrate such systems that consists in projecting a calibration pattern and superimposing it automatically on a known printed pattern. The projected pattern is provided by a virtual camera observing a virtual pattern in an OpenGL model. The projector displays what the virtual camera visualizes. Thus, the projected pattern can be controlled and superimposed on the printed one with the aid of visual servoing. Our experimental results compare favorably with those of other methods considering both usability and accuracy. PMID:24084121

Intermolecular shielding contributions studied by modeling the 13C chemical-shift tensors of organic single crystals with plane waves

PubMed Central

Johnston, Jessica C.; Iuliucci, Robbie J.; Facelli, Julio C.; Fitzgerald, George; Mueller, Karl T.

2009-01-01

In order to predict accurately the chemical shift of NMR-active nuclei in solid phase systems, magnetic shielding calculations must be capable of considering the complete lattice structure. Here we assess the accuracy of the density functional theory gauge-including projector augmented wave method, which uses pseudopotentials to approximate the nodal structure of the core electrons, to determine the magnetic properties of crystals by predicting the full chemical-shift tensors of all 13C nuclides in 14 organic single crystals from which experimental tensors have previously been reported. Plane-wave methods use periodic boundary conditions to incorporate the lattice structure, providing a substantial improvement for modeling the chemical shifts in hydrogen-bonded systems. Principal tensor components can now be predicted to an accuracy that approaches the typical experimental uncertainty. Moreover, methods that include the full solid-phase structure enable geometry optimizations to be performed on the input structures prior to calculation of the shielding. Improvement after optimization is noted here even when neutron diffraction data are used for determining the initial structures. After geometry optimization, the isotropic shift can be predicted to within 1 ppm. PMID:19831448

Density functional calculations of multiphonon capture cross sections at defects in semiconductors

NASA Astrophysics Data System (ADS)

Barmparis, Georgios D.; Puzyrev, Yevgeniy S.; Zhang, X.-G.; Pantelides, Sokrates T.

2014-03-01

The theory of electron capture cross sections by multiphonon processes in semiconductors has a long and controversial history. Here we present a comprehensive theory and describe its implementation for realistic calculations. The Born-Oppenheimer and the Frank-Condon approximations are employed. The transition probability of an incoming electron is written as a product of an instantaneous electronic transition in the initial defect configuration and the line shape function (LSF) that describes the multiphonon processes that lead to lattice relaxation. The electronic matrix elements are calculated using the Projector Augmented Wave (PAW) method which yields the true wave functions while still employing a plane-wave basis. The LSF is calculated by employing a Monte Carlo method and the real phonon modes of the defect, calculated using density functional theory in the PAW scheme. Initial results of the capture cross section for a prototype system, namely a triply hydrogenated vacancy in Si are presented. The results are relevant for modeling device degradation by hot electron effects. This work is supported in part by the Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach (GRO) Program and by the LDRD program at ORNL.

First principle study of UHTC ternary diboride, Cr2AlB2

NASA Astrophysics Data System (ADS)

Rastogi, Anugya; Rajpoot, Priyanka; Verma, U. P.

2018-04-01

In this paper ab-initio study of the structural, electronic and optical properties of ternary metal boride Cr2AlB2 using full potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The study of structural properties shows that Cr2AlB2 is metallic in nature and have orthorhombic crystal structure. The optical properties show that it possess anisotropic behavior, which have wide applications in electricity production through concentration of solar power (CSP) technology. To the best of our knowledge, theoretical study of the optical properties of Cr2AlB2 is reported for the first time.

Structural, vibrational and thermodynamic properties of Mg2SiO4 and MgSiO3 minerals from first-principles simulations

NASA Astrophysics Data System (ADS)

Hernández, E. R.; Brodholt, J.; Alfè, D.

2015-03-01

In this paper we report a computational study of the structural and vibrational properties of the Mg-end members forsterite, wadsleyite and ringwoodite of Mg2SiO4 , and akimotoite, majorite and the perovskite phase of MgSiO3 . Our calculations have been carried out in the framework of Density Functional Theory (DFT) using a plane wave basis set and the Projector-augmented Wave (PAW) method to account for the core electrons. All structures have been fully relaxed at a series of volumes corresponding to the pressure range relevant to the transition zone in the Earth's mantle, and at each volume the phonon frequencies have been obtained and classified. Using the quasi-harmonic approximation, we have estimated a series of thermodynamic properties for each structure, including the Gibbs free energy, from which we have computed approximate phase diagrams for Mg2SiO4 and MgSiO3 . In spite of our reliance on the quasi-harmonic approximation, which is expected to break down at high temperatures, our calculated phase diagrams qualitatively reproduce the main features expected from diagrams fitted to experimental data. For example, from the computed phase diagram for Mg2SiO4 we obtain a post-spinel boundary at P = 22.1 GPa at T = 1873 K, with a slope of -3.4 MPa/K.This supports experimental results suggesting a relatively large slope rather than those favouring a much flatter one. It also suggests that vertical deflections of the 660 km discontinuity due to thermal signatures from plumes and slabs should be similar to those at the 410 km, and that a deflection of 35 km as seen in recent seismic studies could be caused by a thermal anomaly as small as 330 K. We also identify the triple point between the ringwoodite, ilmenite (plus periclase) and perovskite (plus periclase) phases to be at P = 22.9 GPa and T = 1565 K. Our results clearly illustrate the stringent requirements made on theoretical models in order to extract predictions compatible with the available experimental data.

Complete 13C NMR chemical shifts assignment for cholesterol crystals by combined CP-MAS spectral editing and ab initio GIPAW calculations with dispersion forces.

PubMed

Küçükbenli, Emine; Sonkar, Kanchan; Sinha, Neeraj; de Gironcoli, Stefano

2012-04-12

We report here the first fully ab initio determination of (13)C NMR spectra for several crystal structures of cholesterol, observed in various biomaterials. We combine Gauge-Including Projector Augmented Waves (GIPAW) calculations at relaxed structures, fully including dispersion forces, with Magic Angle Spinning Solid State NMR experiments and spectral editing to achieve a detailed interpretation of the complex NMR spectra of cholesterol crystals. By introducing an environment-dependent secondary referencing scheme in our calculations, not only do we reproduce the characteristic spectral features of the different crystalline polymorphs, thus clearly discriminating among them, but also closely represent the spectrum in the region of several highly overlapping peaks. This, in combination with spectral editing, allows us to provide a complete peak assignment for monohydrate (ChM) and low-temperature anhydrous (ChAl) crystal polymorphs. Our results show that the synergy between ab initio calculations and refined experimental techniques can be exploited for an accurate and efficient NMR crystallography of complex systems of great interest for biomaterial studies. The method is general in nature and can be applied for studies of various complex biomaterials.

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

PubMed

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola; Calandra, Matteo; Car, Roberto; Cavazzoni, Carlo; Ceresoli, Davide; Chiarotti, Guido L; Cococcioni, Matteo; Dabo, Ismaila; Dal Corso, Andrea; de Gironcoli, Stefano; Fabris, Stefano; Fratesi, Guido; Gebauer, Ralph; Gerstmann, Uwe; Gougoussis, Christos; Kokalj, Anton; Lazzeri, Michele; Martin-Samos, Layla; Marzari, Nicola; Mauri, Francesco; Mazzarello, Riccardo; Paolini, Stefano; Pasquarello, Alfredo; Paulatto, Lorenzo; Sbraccia, Carlo; Scandolo, Sandro; Sclauzero, Gabriele; Seitsonen, Ari P; Smogunov, Alexander; Umari, Paolo; Wentzcovitch, Renata M

2009-09-30

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

Solid-State 87Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength.

PubMed

Faucher, Alexandra; Terskikh, Victor V; Ye, Eric; Bernard, Guy M; Wasylishen, Roderick E

2015-12-10

Twenty-five strontium-containing solids were characterized via (87)Sr NMR spectroscopy at natural abundance and high magnetic field strength (B0 = 21.14 T). Strontium nuclear quadrupole coupling constants in these compounds are sensitive to the strontium site symmetry and range from 0 to 50.5 MHz. An experimental (87)Sr chemical shift scale is proposed, and available data indicate a chemical shift range of approximately 550 ppm, from -200 to +350 ppm relative to Sr(2+)(aq). In general, magnetic shielding increased with strontium coordination number. Experimentally measured chemical shift anisotropy is reported for stationary samples of solid powdered SrCl2·6H2O, SrBr2·6H2O, and SrCO3, with δaniso((87)Sr) values of +28, +26, and -65 ppm, respectively. NMR parameters were calculated using CASTEP, a gauge including projector augmented wave (GIPAW) DFT-based program, which addresses the periodic nature of solids using plane-wave basis sets. Calculated NMR parameters are in good agreement with those measured.

A Formulation of Quantum Field Theory Realizing a Sea of Interacting Dirac Particles

NASA Astrophysics Data System (ADS)

Finster, Felix

2011-08-01

In this survey article, we explain a few ideas behind the fermionic projector approach and summarize recent results which clarify the connection to quantum field theory. The fermionic projector is introduced, which describes the physical system by a collection of Dirac states, including the states of the Dirac sea. Formulating the interaction by an action principle for the fermionic projector, we obtain a consistent description of interacting quantum fields which reproduces the results of perturbative quantum field theory. We find a new mechanism for the generation of boson masses and obtain small corrections to the field equations which violate causality.

Modeling nuclear field shift isotope fractionation in crystals

NASA Astrophysics Data System (ADS)

Schauble, E. A.

2013-12-01

In this study nuclear field shift fractionations in solids (and chemically similar liquids) are estimated using calibrated density functional theory calculations. The nuclear field shift effect is a potential driver of mass independent isotope fractionation(1,2), especially for elements with high atomic number such as Hg, Tl and U. This effect is caused by the different shapes and volumes of isotopic nuclei, and their interactions with electronic structures and energies. Nuclear field shift isotope fractionations can be estimated with first principles methods, but the calculations are computationally difficult, limiting most theoretical studies so far to small gas-phase molecules and molecular clusters. Many natural materials of interest are more complex, and it is important to develop ways to estimate field shift effects that can be applied to minerals, solutions, in biomolecules, and at mineral-solution interfaces. Plane-wave density functional theory, in combination with the projector augmented wave method (DFT-PAW), is much more readily adapted to complex materials than the relativistic all-electron calculations that have been the focus of most previous studies. DFT-PAW is a particularly effective tool for studying crystals with periodic boundary conditions, and may also be incorporated into molecular dynamics simulations of solutions and other disordered phases. Initial calibrations of DFT-PAW calculations against high-level all-electron models of field shift fractionation suggest that there may be broad applicability of this method to a variety of elements and types of materials. In addition, the close relationship between the isomer shift of Mössbauer spectroscopy and the nuclear field shift isotope effect makes it possible, at least in principle, to estimate the volume component of field shift fractionations in some species that are too complex even for DFT-PAW models, so long as there is a Mössbauer isotope for the element of interest. Initial results will be presented for calculations of liquid-vapor fractionation of cadmium and mercury, which indicate an affinity for heavy isotopes in the liquid phase. In the case of mercury the results match well with recent experiments. Mössbauer-calibrated fractionation factors will also be presented for tin and platinum species. Platinum isotope behaviour in metals appears to particularly interesting, with very distinct isotope partitioning behaviour for iron-rich alloys, relative to pure platinum metal. References: 1) Bigeleisen, J. (1996) J. Am. Chem. Soc. 118, 3676-3680. 2) Nomura, M., Higuchi, N., Fujii, Y. (1996) J. Am. Chem. Soc. 118, 9127-9130.

Visualising crystal packing interactions in solid-state NMR: Concepts and applications

NASA Astrophysics Data System (ADS)

Zilka, Miri; Sturniolo, Simone; Brown, Steven P.; Yates, Jonathan R.

2017-10-01

In this article, we introduce and apply a methodology, based on density functional theory and the gauge-including projector augmented wave approach, to explore the effects of packing interactions on solid-state nuclear magnetic resonance (NMR) parameters. A visual map derived from a so-termed "magnetic shielding contribution field" can be made of the contributions to the magnetic shielding of a specific site—partitioning the chemical shift to specific interactions. The relation to the established approaches of examining the molecule to crystal change in the chemical shift and the nuclear independent chemical shift is established. The results are applied to a large sample of 71 molecular crystals and three further specific examples from supermolecular chemistry and pharmaceuticals. This approach extends the NMR crystallography toolkit and provides insight into the development of both cluster based approaches to the predictions of chemical shifts and for empirical predictions of chemical shifts in solids.

High pressure structural behavior of YGa2: A combined experimental and theoretical study

NASA Astrophysics Data System (ADS)

Sekar, M.; Shekar, N. V. Chandra; Babu, R.; Sahu, P. Ch.; Sinha, A. K.; Upadhyay, Anuj; Singh, M. N.; Babu, K. Ramesh; Appalakondaiah, S.; Vaitheeswaran, G.; Kanchana, V.

2015-03-01

High pressure structural stability studies were carried out on YGa2 (AlB2 type structure at NTP, space group P6/mmm) up to a pressure of 35 GPa using both laboratory based rotating anode and synchrotron X-ray sources. An isostructural transition with reduced c/a ratio, was observed at 6 GPa and above 17.5 GPa, the compound transformed to orthorhombic structure. Bulk modulus B0 for the parent and high pressure phases were estimated using Birch-Murnaghan and modified Birch-Murnaghan equation of state. Electronic structure calculations based on projector augmented wave method confirms the experimentally observed two high pressure structural transitions. The calculations also reveal that the 'Ga' networks remains as two dimensional in the high pressure isostructural phase, whereas the orthorhombic phase involves three dimensional networks of 'Ga' atoms interconnected by strong covalent bonds.

Fine refinement of solid state structure of racemic form of phospho-tyrosine employing NMR Crystallography approach.

PubMed

Paluch, Piotr; Pawlak, Tomasz; Oszajca, Marcin; Lasocha, Wieslaw; Potrzebowski, Marek J

2015-02-01

We present step by step facets important in NMR Crystallography strategy employing O-phospho-dl-tyrosine as model sample. The significance of three major techniques being components of this approach: solid state NMR (SS NMR), X-ray diffraction of powdered sample (PXRD) and theoretical calculations (Gauge Invariant Projector Augmented Wave; GIPAW) is discussed. Each experimental technique provides different set of structural constraints. From the PXRD measurement the size of the unit cell, space group and roughly refined molecular structure are established. SS NMR provides information about content of crystallographic asymmetric unit, local geometry, molecular motion in the crystal lattice and hydrogen bonding pattern. GIPAW calculations are employed for validation of quality of elucidation and fine refinement of structure. Crystal and molecular structure of O-phospho-dl-tyrosine solved by NMR Crystallography is deposited at Cambridge Crystallographic Data Center under number CCDC 1005924. Copyright © 2014 Elsevier Inc. All rights reserved.

Pharmaceutical properties of two ethenzamide-gentisic acid cocrystal polymorphs: Drug release profiles, spectroscopic studies and theoretical calculations.

PubMed

Sokal, Agnieszka; Pindelska, Edyta; Szeleszczuk, Lukasz; Kolodziejski, Waclaw

2017-04-30

The aim of this study was to evaluate the stability and solubility of the polymorphic forms of the ethenzamide (ET) - gentisic acid (GA) cocrystals during standard technological processes leading to tablet formation, such as compression and excipient addition. In this work two polymorphic forms of pharmaceutical cocrystals (ETGA) were characterized by 13 C and 15 N solid-state nuclear magnetic resonance and Fourier transformed infrared spectroscopy. Spectroscopic studies were supported by gauge including projector augmented wave (GIPAW) calculations of chemical shielding constants.Polymorphs of cocrystals were easily identified and characterized on the basis of solid-state spectroscopic studies. ETGA cocrystals behaviour during direct compressionand tabletting with excipient addition were tested. In order to choose the best tablet composition with suitable properties for the pharmaceutical industry dissolution profile studies of tablets containing polymorphic forms of cocrystals with selected excipients were carried out. Copyright © 2017. Published by Elsevier B.V.

Carbon diffusion in molten uranium: an ab initio molecular dynamics study

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

Garrett, Kerry E.; Abrecht, David G.; Kessler, Sean H.

In this work we used ab initio molecular dynamics (AIMD) within the framework of density functional theory (DFT) and the projector-augmented wave (PAW) method to study carbon diffusion in liquid uranium at temperatures above 1600 K. The electronic interactions of carbon and uranium were described using the local density approximation (LDA). The self-diffusion of uranium based on this approach is compared with literature computational and experimental results for liquid uranium. The temperature dependence of carbon and uranium diffusion in the melt was evaluated by fitting the resulting diffusion coefficients to an Arrhenius relationship. We found that the LDA calculated activationmore » energy for carbon was nearly twice that of uranium: 0.55±0.03 eV for carbon compared to 0.32±0.04 eV for uranium. Structural analysis of the liquid uranium-carbon system is also discussed.« less

Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine

DOE PAGES

Mattsson, Thomas R.; Root, Seth; Mattsson, Ann E.; ...

2014-11-11

We use Sandia's Z machine and magnetically accelerated flyer plates to shock compress liquid krypton to 850 GPa and compare with results from density-functional theory (DFT) based simulations using the AM05 functional. We also employ quantum Monte Carlo calculations to motivate the choice of AM05. We conclude that the DFT results are sensitive to the quality of the pseudopotential in terms of scattering properties at high energy/temperature. A new Kr projector augmented wave potential was constructed with improved scattering properties which resulted in excellent agreement with the experimental results to 850 GPa and temperatures above 10 eV (110 kK). Inmore » conclusion, we present comparisons of our data from the Z experiments and DFT calculations to current equation of state models of krypton to determine the best model for high energy-density applications.« less

Design and characterization of an ultraresolution seamlessly tiled display for data visualization

NASA Astrophysics Data System (ADS)

Bordes, Nicole; Bleha, William P.; Pailthorpe, Bernard

2003-09-01

The demand for more pixels in digital displays is beginning to be met as manufacturers increase the native resolution of projector chips. Tiling several projectors still offers one solution to augment the pixel capacity of a display. However problems of color and illumination uniformity across projectors need to be addressed as well as the computer software required to drive such devices. In this paper we present the results obtained on a desktop size tiled projector array of three D-ILA projectors sharing a common illumination source. The composite image on a 3 x 1 array, is 3840 by 1024 pixels with a resolution of about 80 dpi. The system preserves desktop resolution, is compact and can fit in a normal room or laboratory. A fiber optic beam splitting system and a single set of red, green and blue dichroic filters are the key to color and illumination uniformity. The D-ILA chips inside each projector can be adjusted individually to set or change characteristics such as contrast, brightness or gamma curves. The projectors were matched carefully and photometric variations were corrected, leading to a seamless tiled image. Photometric measurements were performed to characterize the display and losses through the optical paths, and are reported here. This system is driven by a small PC computer cluster fitted with graphics cards and is running Linux. The Chromium API can be used for tiling graphics tiles across the display and interfacing to users' software applications. There is potential for scaling the design to accommodate larger arrays, up to 4x5 projectors, increasing display system capacity to 50 Megapixels. Further increases, beyond 100 Megapixels can be anticipated with new generation D-ILA chips capable of projecting QXGA (2k x 1.5k), with ongoing evolution as QUXGA (4k x 2k) becomes available.

Structural, electronic and thermal properties of super hard ternary boride, WAlB

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-04-01

A first principle study of the structural, electronic and thermal properties of Tungsten Aluminum Boride (WAlB) using full-potential linearized augmented plane wave (FP-LAPW) in the frame work of density function theory (DFT) have been calculated. The calculated equilibrium structural parameters are in excellent agreement with available experimental results. The calculated electronic band structure reveals that WAlB is metallic in nature. The quasi-harmonic Debye model is applied to study of the temperature and pressure effect on volume, Debye temperature, thermal expansion coefficient and specific heat at constant volume and constant pressure. To the best of our knowledge theoretical investigation of these properties of WAlB is reported for the first time.

FAST TRACK COMMUNICATION: Finite-temperature magnetism in bcc Fe under compression

NASA Astrophysics Data System (ADS)

Sha, Xianwei; Cohen, R. E.

2010-09-01

We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as functions of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles linearized augmented plane-wave computations to examine various ferromagnetic, anti-ferromagnetic, and noncollinear spin spiral states at zero temperature. The tight-binding data are fit to a generalized Heisenberg Hamiltonian to describe the magnetic energy functional based on local moments. We then use Monte Carlo simulations to compute the magnetic susceptibility, the Curie temperature, heat capacity, and magnetic free energy. Including the finite-temperature magnetism improves the agreement with experiment for the calculated thermal expansion coefficients.

Tight-Binding study of Boron structures

NASA Astrophysics Data System (ADS)

McGrady, Joseph W.; Papaconstantopoulos, Dimitrios A.; Mehl, Michael J.

2014-10-01

We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory Tight-Binding (NRL-TB) method. The predictions of the NRL-TB approach for complicated Boron structures such as R105 (or β-rhombohedral) and T190 are in agreement with recent first-principles calculations. Fully utilizing the computational speed of the NRL-TB method we calculated the energy differences of various structures, including those containing vacancies using supercells with up to 5000 atoms.

ABINIT: First-principles approach to material and nanosystem properties

NASA Astrophysics Data System (ADS)

Gonze, X.; Amadon, B.; Anglade, P.-M.; Beuken, J.-M.; Bottin, F.; Boulanger, P.; Bruneval, F.; Caliste, D.; Caracas, R.; Côté, M.; Deutsch, T.; Genovese, L.; Ghosez, Ph.; Giantomassi, M.; Goedecker, S.; Hamann, D. R.; Hermet, P.; Jollet, F.; Jomard, G.; Leroux, S.; Mancini, M.; Mazevet, S.; Oliveira, M. J. T.; Onida, G.; Pouillon, Y.; Rangel, T.; Rignanese, G.-M.; Sangalli, D.; Shaltaf, R.; Torrent, M.; Verstraete, M. J.; Zerah, G.; Zwanziger, J. W.

2009-12-01

ABINIT [ http://www.abinit.org] allows one to study, from first-principles, systems made of electrons and nuclei (e.g. periodic solids, molecules, nanostructures, etc.), on the basis of Density-Functional Theory (DFT) and Many-Body Perturbation Theory. Beyond the computation of the total energy, charge density and electronic structure of such systems, ABINIT also implements many dynamical, dielectric, thermodynamical, mechanical, or electronic properties, at different levels of approximation. The present paper provides an exhaustive account of the capabilities of ABINIT. It should be helpful to scientists that are not familiarized with ABINIT, as well as to already regular users. First, we give a broad overview of ABINIT, including the list of the capabilities and how to access them. Then, we present in more details the recent, advanced, developments of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABINIT tutorials. Program summaryProgram title: ABINIT Catalogue identifier: AEEU_v1_0 Distribution format: tar.gz Journal reference: Comput. Phys. Comm. Programming language: Fortran95, PERL scripts, Python scripts Computer: All systems with a Fortran95 compiler Operating system: All systems with a Fortran95 compiler Has the code been vectorized or parallelized?: Sequential, or parallel with proven speed-up up to one thousand processors. RAM: Ranges from a few Mbytes to several hundred Gbytes, depending on the input file. Classification: 7.3, 7.8 External routines: (all optional) BigDFT [1], ETSF IO [2], libxc [3], NetCDF [4], MPI [5], Wannier90 [6] Nature of problem: This package has the purpose of computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell size, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrational lifetimes, etc. Solution method: Software application based on Density-Functional Theory and Many-Body Perturbation Theory, pseudopotentials, with planewaves, Projector-Augmented Waves (PAW) or wavelets as basis functions. Running time: From less than one second for the simplest tests, to several weeks. The vast majority of the >600 provided tests run in less than 30 seconds. References:[1] http://inac.cea.fr/LSim/BigDFT. [2] http://etsf.eu/index.php?page=standardization. [3] http://www.tddft.org/programs/octopus/wiki/index.php/Libxc. [4] http://www.unidata.ucar.edu/software/netcdf. [5] http://en.wikipedia.org/wiki/MessagePassingInterface. [6] http://www.wannier.org.

Toward the light field display: autostereoscopic rendering via a cluster of projectors.

PubMed

Yang, Ruigang; Huang, Xinyu; Li, Sifang; Jaynes, Christopher

2008-01-01

Ultimately, a display device should be capable of reproducing the visual effects observed in reality. In this paper we introduce an autostereoscopic display that uses a scalable array of digital light projectors and a projection screen augmented with microlenses to simulate a light field for a given three-dimensional scene. Physical objects emit or reflect light in all directions to create a light field that can be approximated by the light field display. The display can simultaneously provide many viewers from different viewpoints a stereoscopic effect without head tracking or special viewing glasses. This work focuses on two important technical problems related to the light field display; calibration and rendering. We present a solution to automatically calibrate the light field display using a camera and introduce two efficient algorithms to render the special multi-view images by exploiting their spatial coherence. The effectiveness of our approach is demonstrated with a four-projector prototype that can display dynamic imagery with full parallax.

DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(iii) complex with dithiocarbamate and phenanthroline.

PubMed

Gowda, Vasantha; Laitinen, Risto S; Telkki, Ville-Veikko; Larsson, Anna-Carin; Antzutkin, Oleg N; Lantto, Perttu

2016-12-06

The molecular, crystal, and electronic structures as well as spectroscopic properties of a mononuclear heteroleptic lanthanum(iii) complex with diethyldithiocarbamate and 1,10-phenanthroline ligands (3 : 1) were studied by solid-state 13 C and 15 N cross-polarisation (CP) magic-angle-spinning (MAS) NMR, X-ray diffraction (XRD), and first principles density functional theory (DFT) calculations. A substantially different powder XRD pattern and 13 C and 15 N CP-MAS NMR spectra indicated that the title compound is not isostructural to the previously reported analogous rare earth complexes with the space group P2 1 /n. Both 13 C and 15 N CP-MAS NMR revealed the presence of six structurally different dithiocarbamate groups in the asymmetric unit cell, implying a non-centrosymmetric packing arrangement of molecules. This was supported by single-crystal X-ray crystallography showing that the title compound crystallised in the triclinic space group P1[combining macron]. In addition, the crystal structure also revealed that one of the dithiocarbamate ligands has a conformational disorder. NMR chemical shift calculations employing the periodic gauge including projector augmented wave (GIPAW) approach supported the assignment of the experimental 13 C and 15 N NMR spectra. However, the best correspondences were obtained with the structure where the atomic positions in the X-ray unit cell were optimised at the DFT level. The roles of the scalar and spin-orbit relativistic effects on NMR shielding were investigated using the zeroth-order regular approximation (ZORA) method with the outcome that already the scalar relativistic level qualitatively reproduces the experimental chemical shifts. The electronic properties of the complex were evaluated based on the results of the natural bond orbital (NBO) and topology of the electron density analyses. Overall, we apply a multidisciplinary approach acquiring comprehensive information about the solid-state structure and the metal-ligand bonding of the heteroleptic lanthanum complex.

A Protein in the Palm of Your Hand through Augmented Reality

ERIC Educational Resources Information Center

Berry, Colin; Board, Jason

2014-01-01

Understanding of proteins and other biological macromolecules must be based on an appreciation of their 3-dimensional shape and the fine details of their structure. Conveying these details in a clear and stimulating fashion can present challenges using conventional approaches and 2-dimensional monitors and projectors. Here we describe a method for…

Synthesis multi-projector content for multi-projector three dimension display using a layered representation

NASA Astrophysics Data System (ADS)

Qin, Chen; Ren, Bin; Guo, Longfei; Dou, Wenhua

2014-11-01

Multi-projector three dimension display is a promising multi-view glass-free three dimension (3D) display technology, can produce full colour high definition 3D images on its screen. One key problem of multi-projector 3D display is how to acquire the source images of projector array while avoiding pseudoscopic problem. This paper analysis the displaying characteristics of multi-projector 3D display first and then propose a projector content synthetic method using tetrahedral transform. A 3D video format that based on stereo image pair and associated disparity map is presented, it is well suit for any type of multi-projector 3D display and has advantage in saving storage usage. Experiment results show that our method solved the pseudoscopic problem.

Wave energy patterns of counterpulsation: a novel approach with wave intensity analysis.

PubMed

Lu, Pong-Jeu; Yang, Chi-Fu Jeffrey; Wu, Meng-Yu; Hung, Chun-Hao; Chan, Ming-Yao; Hsu, Tzu-Cheng

2011-11-01

In counterpulsation, diastolic augmentation increases coronary blood flow and systolic unloading reduces left ventricular afterload. We present a new approach with wave intensity analysis to revisit and explain counterpulsation principles. In an acute porcine model, a standard intra-aortic balloon pump was placed in descending aorta in 4 pigs. We measured pressure and velocity with probes in left anterior descending artery and aorta during and without intra-aortic balloon pump assistance. Wave intensities of aortic and left coronary waves were derived from pressure and flow measurements with synchronization correction. We identified predominating waves in counterpulsation. In the aorta, during diastolic augmentation, intra-aortic balloon inflation generated a backward compression wave, with a "pushing" effect toward the aortic root that translated to a forward compression wave into coronary circulation. During systolic unloading, intra-aortic balloon pump deflation generated a backward expansion wave that "sucked" blood from left coronary bed into the aorta. While this backward expansion wave translated to reduced left ventricular afterload, the "sucking" effect resulted in left coronary blood steal, as demonstrated by a forward expansion wave in left anterior descending coronary flow. The waves were sensitive to inflation and deflation timing, with just 25 ms delay from standard deflation timing leading to weaker forward expansion wave and less coronary regurgitation. Intra-aortic balloon pumps generate backward-traveling waves that predominantly drive aortic and coronary blood flow during counterpulsation. Wave intensity analysis of arterial circulations may provide a mechanism to explain diastolic augmentation and systolic unloading of intra-aortic balloon pump counterpulsation. Copyright © 2011 The American Association for Thoracic Surgery. Published by Mosby, Inc. All rights reserved.

Structural, electronic and magnetic properties of Pr-based filled skutterudites: A first principle study

NASA Astrophysics Data System (ADS)

Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-04-01

Ternary skutterudites materials exhibit good electronic properties due to the unpaired d- and f- electrons of the transition and rare-earth metals, respectively. In this communication, we have performed the structural optimization of Pr-based filled skutterudite (PrCo4P12) for the first time and obtained the electronic band structure, density of states and magnetic moments by using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Our obtained magnetic moment of PrCo4P12 is ˜ 1.8 µB in which main contribution is due to Pr atom. Behavior of this material is metallic and it is most stable in body centered cubic (BCC) structure.

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions.

PubMed

Hartman, Joshua D; Day, Graeme M; Beran, Gregory J O

2016-11-02

Chemical shift prediction plays an important role in the determination or validation of crystal structures with solid-state nuclear magnetic resonance (NMR) spectroscopy. One of the fundamental theoretical challenges lies in discriminating variations in chemical shifts resulting from different crystallographic environments. Fragment-based electronic structure methods provide an alternative to the widely used plane wave gauge-including projector augmented wave (GIPAW) density functional technique for chemical shift prediction. Fragment methods allow hybrid density functionals to be employed routinely in chemical shift prediction, and we have recently demonstrated appreciable improvements in the accuracy of the predicted shifts when using the hybrid PBE0 functional instead of generalized gradient approximation (GGA) functionals like PBE. Here, we investigate the solid-state 13 C and 15 N NMR spectra for multiple crystal forms of acetaminophen, phenobarbital, and testosterone. We demonstrate that the use of the hybrid density functional instead of a GGA provides both higher accuracy in the chemical shifts and increased discrimination among the different crystallographic environments. Finally, these results also provide compelling evidence for the transferability of the linear regression parameters mapping predicted chemical shieldings to chemical shifts that were derived in an earlier study.

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

PubMed Central

2016-01-01

Chemical shift prediction plays an important role in the determination or validation of crystal structures with solid-state nuclear magnetic resonance (NMR) spectroscopy. One of the fundamental theoretical challenges lies in discriminating variations in chemical shifts resulting from different crystallographic environments. Fragment-based electronic structure methods provide an alternative to the widely used plane wave gauge-including projector augmented wave (GIPAW) density functional technique for chemical shift prediction. Fragment methods allow hybrid density functionals to be employed routinely in chemical shift prediction, and we have recently demonstrated appreciable improvements in the accuracy of the predicted shifts when using the hybrid PBE0 functional instead of generalized gradient approximation (GGA) functionals like PBE. Here, we investigate the solid-state 13C and 15N NMR spectra for multiple crystal forms of acetaminophen, phenobarbital, and testosterone. We demonstrate that the use of the hybrid density functional instead of a GGA provides both higher accuracy in the chemical shifts and increased discrimination among the different crystallographic environments. Finally, these results also provide compelling evidence for the transferability of the linear regression parameters mapping predicted chemical shieldings to chemical shifts that were derived in an earlier study. PMID:27829821

First-principles study of structural, electronic, linear and nonlinear optical properties of Ga{2}PSb ternary chalcopyrite

NASA Astrophysics Data System (ADS)

Ouahrani, T.; Reshak, A. H.; de La Roza, A. Otero; Mebrouki, M.; Luaña, V.; Khenata, R.; Amrani, B.

2009-12-01

We report results from first-principles density functional calculations using the full-potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) and the Engel-Vosko-generalized gradient approximation (EV-GGA) were used for the exchange-correlation energy of the structural, electronic, linear and nonlinear optical properties of the chalcopyrite Ga2PSb compound. The valence band maximum (VBM) is located at the Γv point, and the conduction band minimum (CBM) is located at the Γc point, resulting in a direct band gap of about 0.365 eV for GGA and 0.83 eV for EV-GGA. In comparison with the experimental one (1.2 eV) we found that EV-GGA calculation gives energy gap in reasonable agreement with the experiment. The spin orbit coupling has marginal influence on the optical properties. The ground state quantities such as lattice parameters (a, c and u), bulk modules B and its pressure derivative B^primeare evaluated.

A Protein in the palm of your hand through augmented reality.

PubMed

Berry, Colin; Board, Jason

2014-01-01

Understanding of proteins and other biological macromolecules must be based on an appreciation of their 3-dimensional shape and the fine details of their structure. Conveying these details in a clear and stimulating fashion can present challenges using conventional approaches and 2-dimensional monitors and projectors. Here we describe a method for the production of 3-D interactive images of protein structures that can be manipulated in real time through the use of augmented reality software. Users first see a real-time image of themselves using the computer's camera, then, when they hold up a trigger image, a model of a molecule appears automatically in the video. This model rotates and translates in space in response to movements of the trigger card. The system described has been optimized to allow customization for the display of user-selected structures to create engaging, educational visualizations to explore 3-D structures. Copyright © 2014 The International Union of Biochemistry and Molecular Biology.

Parallelization of the FLAPW method and comparison with the PPW method

NASA Astrophysics Data System (ADS)

Canning, Andrew; Mannstadt, Wolfgang; Freeman, Arthur

2000-03-01

The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining electronic and magnetic properties of crystals and surfaces. In the past the FLAPW method has been limited to systems of about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell running on up to 512 processors on a Cray T3E parallel supercomputer. Some results will also be presented on a comparison of the plane-wave pseudopotential method and the FLAPW method on large systems.

Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy

NASA Astrophysics Data System (ADS)

Biktagirov, Timur; Schmidt, Wolf Gero; Gerstmann, Uwe

2018-03-01

For high-spin centers, one of the key spectroscopic fingerprints is the zero-field splitting (ZFS) addressable by electron paramagnetic resonance. In this paper, an implementation of the spin-spin contribution to the ZFS tensor within the projector augmented-wave (PAW) formalism is reported. We use a single-determinant approach proposed by M. J. Rayson and P. R. Briddon [Phys. Rev. B 77, 035119 (2008), 10.1103/PhysRevB.77.035119], and complete it by adding a PAW reconstruction term which has not been taken into account before. We benchmark the PAW approach against a well-established all-electron method for a series of diatomic radicals and defects in diamond and cubic silicon carbide. While for some of the defect centers the PAW reconstruction is found to be almost negligible, in agreement with the common assumption, we show that in general it significantly improves the calculated ZFS towards the all-electron results.

Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals

NASA Astrophysics Data System (ADS)

Pašti, Igor A.; Jovanović, Aleksandar; Dobrota, Ana S.; Mentus, Slavko V.; Johansson, Börje; Skorodumova, Natalia V.

2018-04-01

The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for the elements of the Periodic Table up to the atomic number 86 (excluding lanthanides) on pristine graphene. The energies have been calculated using the projector augmented wave (PAW) method with PBE, long-range dispersion interaction corrected PBE (PBE+D2, PBE+D3) as well as non-local vdW-DF2 approach. The inclusion of dispersion interactions leads to an exothermic adsorption for all the investigated elements. Dispersion interactions are found to be of particular importance for the adsorption of low atomic weight earth alkaline metals, coinage and s-metals (11th and 12th groups), high atomic weight p-elements and noble gases. We discuss the observed adsorption trends along the groups and rows of the Periodic Table as well some computational aspects of modelling atomic adsorption on graphene.

An NMR crystallography study of the hemihydrate of 2', 3'-O-isopropylidineguanosine.

PubMed

Reddy, G N Manjunatha; Cook, Daniel S; Iuga, Dinu; Walton, Richard I; Marsh, Andrew; Brown, Steven P

2015-02-01

An NMR crystallography study of the hemihydrate of 2', 3'-O-isopropylidineguanosine (Gace) is presented, together with powder X-ray diffraction and thermogravimetric analysis. (1)H double-quantum and (14)N-(1)H HMQC spectra recorded at 850MHz and 75kHz MAS (using a JEOL 1mm probe) are presented together with a (1)H-(13)C refocused INEPT spectrum recorded at 500MHz and 12.5kHz MAS using eDUMBO-122(1)H homonuclear decoupling. NMR chemical shieldings are calculated using the GIPAW (gauge-including projector augmented wave) method; good two-dimensional agreement between calculation and experiment is observed for (13)C and (1)H chemical shifts for directly bonded CH and CH3 peaks. There are two Gace molecules in the asymmetric unit cell: differences in specific (1)H chemical shifts are rationalised in terms of the strength of CH-π and intermolecular hydrogen bonding interactions. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

Analyzing checkpointing trends for applications on the IBM Blue Gene/P system.

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

Naik, H.; Gupta, R.; Beckman, P.

Current petascale systems have tens of thousands of hardware components and complex system software stacks, which increase the probability of faults occurring during the lifetime of a process. Checkpointing has been a popular method of providing fault tolerance in high-end systems. While considerable research has been done to optimize checkpointing, in practice the method still involves a high-cost overhead for users. In this paper, we study the checkpointing overhead seen by applications running on leadership-class machines such as the IBM Blue Gene/P at Argonne National Laboratory. We study various applications and design a methodology to assist users in understanding andmore » choosing checkpointing frequency and reducing the overhead incurred. In particular, we study three popular applications -- the Grid-Based Projector-Augmented Wave application, the Carr-Parrinello Molecular Dynamics application, and a Nek5000 computational fluid dynamics application -- and analyze their memory usage and possible checkpointing trends on 32,768 processors of the Blue Gene/P system.« less

Structural and magnetic properties of FeHx (x=0.25; 0.50; 0.75)

NASA Astrophysics Data System (ADS)

Mikhaylushkin, A. S.; Skorodumova, N. V.; Ahuja, R.; Johansson, B.

2006-05-01

The structural and magnetic properties of the FeHx (x=0.25; 0.50; 0.75) compounds have been studied using the projector augmented wave (PAW) method within the generalized gradient approximation (GGA). We compare the hcp, dhcp and fcc structures and find that for the considered concentrations of hydrogen the hcp structure is most stable in a wide pressure range. The magnetic behavior of iron is crucially influenced by hydrogen. In particular, the local moment on a Fe atom depends on the number of hydrogen atoms in the atom surroundings. Iron atoms, which are crystallographically equivalent in their original structures (hcp, fcc) but have different number of hydrogen neighbors, are shown to have different local magnetic moments. This finding suggests that the experimental observations of two magnetic moments in iron hydride can be explained by nonstoichiometry of the hydride and might not be a direct evidence for the presence of the dhcp phase.

Parallelization of the FLAPW method

NASA Astrophysics Data System (ADS)

Canning, A.; Mannstadt, W.; Freeman, A. J.

2000-08-01

The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining structural, electronic and magnetic properties of crystals and surfaces. Until the present work, the FLAPW method has been limited to systems of less than about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work, we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell, running on up to 512 processors on a CRAY T3E parallel supercomputer.

Electron-positron momentum density in Tl 2Ba 2CuO 6

NASA Astrophysics Data System (ADS)

Barbiellini, B.; Gauthier, M.; Hoffmann, L.; Jarlborg, T.; Manuel, A. A.; Massidda, S.; Peter, M.; Triscone, G.

1994-08-01

We present calculations of the electron-positron momentum density for the high- Tc superconductor Tl 2Ba 2CuO 6, together with some preliminary two-dimensional angular correlation of the annihilation radiation (2D-ACAR) measurements. The calculations are based on the first-principles electronic structure obtained using the full-potential linearized augmented plane wave (FLAPW) and the linear muffin-tin orbital (LMTO) methods. We also use a linear combination of the atomic orbitals-molecular orbital method (LCAO-MO) to discuss orbital contributions to the anisotropies. Some agreement between calculated and measured 2D-ACAR anisotropies encourage sample improvement for further Fermi surface investigations. Indeed, our results indicate a non-negligle overlap of the positron wave function with the CuOo 2 plane electrons. Therefore, this compound may be well suited for investigating the relevant CuO 2 Fermi surface by 2D-ACAR.

Ab initio study on structural stability of uranium carbide

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Gupta, Satish C.

2013-06-01

First principles calculations have been performed using plane wave pseudopotential and full potential linearized augmented plane wave (FP-LAPW) methods to analyze structural, elastic and dynamic stability of UC under hydrostatic compression. Our calculations within pseudopotential method suggest that the rocksalt (B1) structure will transform to body centered orthorhombic (bco) structure at ˜21.5 GPa. The FP-LAPW calculations put this transition at 23 GPa. The transition pressures determined from our calculations though agree reasonably with the experimental value of 27 GPa, the high pressure bco structure suggested by theory differs slightly from the experimentally reported pseudo bco phase. The elastic stability analysis of B1 phase suggests that the B1 to bco transition is driven by the failure of C44 modulus. This finding is further substantiated by the lattice dynamic calculations which demonstrate that the B1 phase becomes dynamically unstable around the transition pressure and the instability is of long wavelength nature.

Augmented reality-guided neurosurgery: accuracy and intraoperative application of an image projection technique.

PubMed

Besharati Tabrizi, Leila; Mahvash, Mehran

2015-07-01

An augmented reality system has been developed for image-guided neurosurgery to project images with regions of interest onto the patient's head, skull, or brain surface in real time. The aim of this study was to evaluate system accuracy and to perform the first intraoperative application. Images of segmented brain tumors in different localizations and sizes were created in 10 cases and were projected to a head phantom using a video projector. Registration was performed using 5 fiducial markers. After each registration, the distance of the 5 fiducial markers from the visualized tumor borders was measured on the virtual image and on the phantom. The difference was considered a projection error. Moreover, the image projection technique was intraoperatively applied in 5 patients and was compared with a standard navigation system. Augmented reality visualization of the tumors succeeded in all cases. The mean time for registration was 3.8 minutes (range 2-7 minutes). The mean projection error was 0.8 ± 0.25 mm. There were no significant differences in accuracy according to the localization and size of the tumor. Clinical feasibility and reliability of the augmented reality system could be proved intraoperatively in 5 patients (projection error 1.2 ± 0.54 mm). The augmented reality system is accurate and reliable for the intraoperative projection of images to the head, skull, and brain surface. The ergonomic advantage of this technique improves the planning of neurosurgical procedures and enables the surgeon to use direct visualization for image-guided neurosurgery.

The AR Sandbox: Augmented Reality in Geoscience Education

NASA Astrophysics Data System (ADS)

Kreylos, O.; Kellogg, L. H.; Reed, S.; Hsi, S.; Yikilmaz, M. B.; Schladow, G.; Segale, H.; Chan, L.

2016-12-01

The AR Sandbox is a combination of a physical box full of sand, a 3D (depth) camera such as a Microsoft Kinect, a data projector, and a computer running open-source software, creating a responsive and interactive system to teach geoscience concepts in formal or informal contexts. As one or more users shape the sand surface to create planes, hills, or valleys, the 3D camera scans the surface in real-time, the software creates a dynamic topographic map including elevation color maps and contour lines, and the projector projects that map back onto the sand surface such that real and projected features match exactly. In addition, users can add virtual water to the sandbox, which realistically flows over the real surface driven by a real-time fluid flow simulation. The AR Sandbox can teach basic geographic and hydrologic skills and concepts such as reading topographic maps, interpreting contour lines, formation of watersheds, flooding, or surface wave propagation in a hands-on and explorative manner. AR Sandbox installations in more than 150 institutions have shown high audience engagement and long dwell times of often 20 minutes and more. In a more formal context, the AR Sandbox can be used in field trip preparation, and can teach advanced geoscience skills such as extrapolating 3D sub-surface shapes from surface expression, via advanced software features such as the ability to load digital models of real landscapes and guiding users towards recreating them in the sandbox. Blueprints, installation instructions, and the open-source AR Sandbox software package are available at http://arsandbox.org .

NMR Shielding in Metals Using the Augmented Plane Wave Method

PubMed Central

2015-01-01

We present calculations of solid state NMR magnetic shielding in metals, which includes both the orbital and the complete spin response of the system in a consistent way. The latter contains an induced spin-polarization of the core states and needs an all-electron self-consistent treatment. In particular, for transition metals, the spin hyperfine field originates not only from the polarization of the valence s-electrons, but the induced magnetic moment of the d-electrons polarizes the core s-states in opposite direction. The method is based on DFT and the augmented plane wave approach as implemented in the WIEN2k code. A comparison between calculated and measured NMR shifts indicates that first-principle calculations can obtain converged results and are more reliable than initially concluded based on previous publications. Nevertheless large k-meshes (up to 2 000 000 k-points in the full Brillouin-zone) and some Fermi-broadening are necessary. Our results show that, in general, both spin and orbital components of the NMR shielding must be evaluated in order to reproduce experimental shifts, because the orbital part cancels the shift of the usually highly ionic reference compound only for simple sp-elements but not for transition metals. This development paves the way for routine NMR calculations of metallic systems. PMID:26322148

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

Lehtomäki, Jouko; Makkonen, Ilja; Harju, Ari

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in othermore » OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.« less

Ab initio study on rare-earth iron-pnictides RFeAsO (R = Pr, Nd, Sm, Gd) in low-temperature Cmma phase

NASA Astrophysics Data System (ADS)

Eryigit, Resul; Gurel, Tanju; Erturk, Esra; Lukoyanov, A. V.; Akcay, Guven; Anisimov, V. I.

2014-03-01

We present density functional theory calculations on iron-based pnictides RFeAsO (R = Pr, Nd, Sm, Gd). The calculations have been carried out using plane-waves and projector augmented wave (PAW) pseudopotential approach. Structural, magnetic and electronic properties are studied within generalized gradient approximation (GGA) and also within GGA+U in order to investigate the influence of electron correlation effects. Low-temperature Cmma structure is fully optimized by GGA considering both non-magnetic and magnetic cells. We have found that spin-polarized structure improves the agreement with experiments on equilibrium lattice parameters, particularly c lattice parameter and Fe-As bond-lengths. Electronic band structure, total density of states, and spin-dependent orbital-resolved density of states are also analyzed in the frameworks of GGA and GGA+U and discussed. For all materials, by including on-site Coulomb correction, rare earth 4f states move away from the Fermi level and the Fermi level features of the systems are found to be mostly defined by the 3d electron-electron correlations in Fe. This work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK Project No. TBAG-111T796) and the Russian Foundation for Basic Research (Project No. 12-02-91371-CT_a).

First principles study of the ground state properties of Si, Ga, and Ge doped Fe50Al50

NASA Astrophysics Data System (ADS)

Pérez, Carlos Ariel Samudio; dos Santos, Antonio Vanderlei

2018-06-01

The first principles calculation of the structural, electronic and associated properties of the Fe50Al50 alloy (B2 phase) doped by s-p elements (Im = Si, Ga, and Ge) are performed as a function of the atomic concentration on the basis of the Full Potential Linear Augmented Plane Wave (FP-LAPW) method as implemented in the WIEN2k code. The Al substitution by Im (Si and Ge) atoms (principally at a concentration of 6.25 at%) induces a pronounced redistribution of the electronic charge leading to a strong Fe-Im interaction with covalent bonding character. At the same time, decrease the lattice volume (V) while increase the bulk modulus (B). For the alloys containing Ga, the Fe-Ga interaction is also observed but the V and B of the alloy are very near to that of pure Fe-Al alloy. The magnetic moment and hyperfine parameters observed at the lattice sites of studied alloys also show variations, they increase or decrease in relation to that in Fe50Al50 according to the Im that substitutes Al.

First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X=Si, Ge) compounds

NASA Astrophysics Data System (ADS)

Cheddadi, S.; Boubendira, K.; Meradji, H.; Ghemid, S.; Hassan, F. El Haj; Lakel, S.; Khenata, R.

2017-12-01

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X=Si, Ge) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement with the available experimental data and theoretical results. The calculated band structures reveal a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke-Johnson (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, C_{11}, C_{12}, C_{13}, C_{33}, C_{44} and C_{66 } are evaluated. The effects of temperature and pressure on some macroscopic properties of MgSiAs2 and MgGeAs2 are predicted using the quasiharmonic Debye model in which the lattice vibrations are taken into account.

First principles NMR calculations of phenylphosphinic acid C 6H 5HPO(OH): Assignments, orientation of tensors by local field experiments and effect of molecular motion

NASA Astrophysics Data System (ADS)

Gervais, C.; Coelho, C.; Azaı¨s, T.; Maquet, J.; Laurent, G.; Pourpoint, F.; Bonhomme, C.; Florian, P.; Alonso, B.; Guerrero, G.; Mutin, P. H.; Mauri, F.

2007-07-01

The complete set of NMR parameters for 17O enriched phenylphosphinic acid C 6H 5HP ∗O( ∗OH) is calculated from first principles by using the Gauge Including Projected Augmented Wave (GIPAW) approach [C.J. Pickard, F. Mauri, All-electron magnetic response with pseudopotentials: NMR chemical shifts, Phys. Rev. B 63 (2001) 245101/1-245101/13]. The analysis goes beyond the successful assignment of the spectra for all nuclei ( 1H, 13C, 17O, 31P), as: (i) the 1H CSA (chemical shift anisotropy) tensors (magnitude and orientation) have been interpreted in terms of H bonding and internuclear distances. (ii) CSA/dipolar local field correlation experiments have allowed the orientation of the direct P-H bond direction in the 31P CSA tensor to be determined. Experimental and calculated data were compared. (iii) The overestimation of the calculated 31P CSA has been explained by local molecular reorientation and confirmed by low temperature static 1H → 31P CP experiments.

First-principles calculations of two cubic fluoropervskite compounds: RbFeF3 and RbNiF3

NASA Astrophysics Data System (ADS)

Mubarak, A. A.; Al-Omari, Saleh

2015-05-01

We present first-principles calculations of the structural, elastic, electronic, magnetic and optical properties for RbFeF3 and RbNiF3. The full-potential linear augmented plan wave (FP-LAPW) method within the density functional theory was utilized to perform the present calculations. We employed the generalized gradient approximation as exchange-correlation potential. It was found that the calculated analytical lattice parameters agree with previous studies. The analysis of elastic constants showed that the present compounds are elastically stable and anisotropic. Moreover, both compounds are classified as a ductile compound. The calculations of the band structure and density functional theory revealed that the RbFeF3 compound has a half-metallic behavior while the RbNiF3 compound has a semiconductor behavior with indirect (M-Γ) band gap. The ferromagnetic behavior was studied for both compounds. The optical properties were calculated for the radiation of up to 40 eV. A beneficial optics technology is predicted as revealed from the optical spectra.

First-Principles Study on the Structural and Magnetic Properties of Iron Hydride

NASA Astrophysics Data System (ADS)

Tsumuraya, Takao; Matsuura, Yasuyuki; Shishidou, Tatsuya; Oguchi, Tamio

2012-06-01

The magnetic and structural properties of iron hydride FeH with the double hexagonal close-packed (dhcp) and hexagonal close-packed (hcp) structures are investigated by first-principles density-functional theory calculations with a spin-polarized form of generalized gradient approximation. All the calculations are performed using all-electron full-potential linearized augmented plane wave method. Both dhcp and hcp FeH are ferromagnetic at ambient pressure. The ferromagnetic ordering of the dhcp structure collapses at a pressure of 48 GPa, while that of the hcp structure vanishes gradually from 48 GPa. The modification in the density of states (DOS) due to the applied pressure causes the collapse of the magnetization. The difference in magnetic moment reduction between dhcp and hcp FeH is attributed to their DOS around the Fermi level. The calculated magnetocrystalline anisotropy energies between in-plane and out-of-plane spin orientations are found to be 124 μeV/Fe for the dhcp structure, and 100 μeV/Fe for the hcp structure. The easy axis is in-plane direction for both structures.

Topological susceptibility from twisted mass fermions using spectral projectors and the gradient flow

NASA Astrophysics Data System (ADS)

Alexandrou, Constantia; Athenodorou, Andreas; Cichy, Krzysztof; Constantinou, Martha; Horkel, Derek P.; Jansen, Karl; Koutsou, Giannis; Larkin, Conor

2018-04-01

We compare lattice QCD determinations of topological susceptibility using a gluonic definition from the gradient flow and a fermionic definition from the spectral-projector method. We use ensembles with dynamical light, strange and charm flavors of maximally twisted mass fermions. For both definitions of the susceptibility we employ ensembles at three values of the lattice spacing and several quark masses at each spacing. The data are fitted to chiral perturbation theory predictions with a discretization term to determine the continuum chiral condensate in the massless limit and estimate the overall discretization errors. We find that both approaches lead to compatible results in the continuum limit, but the gluonic ones are much more affected by cutoff effects. This finally yields a much smaller total error in the spectral-projector results. We show that there exists, in principle, a value of the spectral cutoff which would completely eliminate discretization effects in the topological susceptibility.

Home theater projectors: the next big thing?

NASA Astrophysics Data System (ADS)

Chinnock, Christopher B.

2002-04-01

The business presentation market has traditionally been the mainstay of the projection business, but as these users find the projectors work well at showing movies at home, interest in the home entertainment market is heating up. The idea of creating a theater environment in the home, complete with big screen projector and quality audio system, is not new. Wealthy patrons have been doing it for years. But can the concept be extended to ordinary living rooms? Many think so. Already pioneers like Sony, InFocus, Toshiba and Plus Vision are offering first generation products - and others will follow. But this market will require projectors that have different performance characteristics than those designed for data projection. In this paper, we will discuss how the requirements for a home theater projector differ from those of a data projector. We will provide updated information on who is doing what in this segment and give some insight into the growth potential.

First-principles calculation of the geometric and electronic structure of the Be(0001) surface

NASA Astrophysics Data System (ADS)

Feibelman, Peter J.

1992-07-01

Linearized-augmented-plane-wave calculations for a nine-layer Be(0001) slab agree with the unusual experimental finding of a substantial outer-layer expansion relative to the truncated bulk lattice. They imply that the separation between the outer two layers should be 3.9% larger than in the bulk, while the second- to third-layer separation should be 2.2% larger. The surface expansion is accompanied by demotion of pσ to s electrons on outer-layer Be's. The surface Be's loss of three neighbors makes the energy cost of s- to pσ-electron promotion, which is necessary for the formation of strong bonds to the next layer down, less profitable than in the bulk.

Ab-initio investigations for opto-electronic response of (Cd, Zn)Ga2Te4: Promising solar PV materials

NASA Astrophysics Data System (ADS)

Sahariya, Jagrati; Soni, Amit; Kumar, Pancham

2018-04-01

In this paper, the first principle calculations are performed to analyze the structural, electronic and optical behavior of promising solar materials (Cd,Zn)Ga2Te4. To perform these calculations we have used one of the most accurate Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The ground state properties of these compounds are confirmed over here after proper examination of energy and charge convergence using Perdew-Burke-Ernzerhof (PBE-sol) exchange correlation potential. The investigations performed such as energy band structure, Density of States (DOS), optical parameters like complex dielectric function and absorption co-efficient are discussed over here to understand the overall response of the chosen system.

Field-Sequential Electronic Stereoscopic Projector

NASA Astrophysics Data System (ADS)

Lipton, Lenny

1989-07-01

Culminating a research and development project spanning many years, StereoGraphics Corporation has succeeded in bringing to market the first field-sequential electronic stereoscopic projector. The product is based on a modification of Electrohome and Barco projectors. Our design goal was to produce a projector capable of displaying an image on a six-foot (or larger) diagonal screen for an audience of 50 or 60 people, or for an individual using a simulator. A second goal was to produce an image that required only passive polarizing glasses rather than powered, tethered visors. Two major design challenges posed themselves. First, it was necessary to create an electro-optical modulator which could switch the characteristic of polarized light at field rate, and second, it was necessary to produce a bright green CRT with short persistence to prevent crosstalk between left and right fields. To solve the first problem, development was undertaken to produce the required electro-optical modulator. The second problem was solved with the help of a vendor specializing in high performance CRT's.

The PSEUDODOJO: Training and grading a 85 element optimized norm-conserving pseudopotential table

NASA Astrophysics Data System (ADS)

van Setten, M. J.; Giantomassi, M.; Bousquet, E.; Verstraete, M. J.; Hamann, D. R.; Gonze, X.; Rignanese, G.-M.

2018-05-01

First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging Coulomb potential near the nucleus is replaced by a smoother expression. The norm-conserving pseudopotential was the first successful method to apply these approximations in a fully ab initio way. Later on, more efficient and more exact approaches were developed based on the ultrasoft and the projector augmented wave formalisms. These formalisms are however more complex and developing new features in these frameworks is usually more difficult than in the norm-conserving framework. Most of the existing tables of norm-conserving pseudopotentials, generated long ago, do not include the latest developments, are not systematically tested or are not designed primarily for high precision. In this paper, we present our PSEUDODOJO framework for developing and testing full tables of pseudopotentials, and demonstrate it with a new table generated with the ONCVPSP approach. The PSEUDODOJO is an open source project, building on the ABIPY package, for developing and systematically testing pseudopotentials. At present it contains 7 different batteries of tests executed with ABINIT, which are performed as a function of the energy cutoff. The results of these tests are then used to provide hints for the energy cutoff for actual production calculations. Our final set contains 141 pseudopotentials split into a standard and a stringent accuracy table. In total around 70,000 calculations were performed to test the pseudopotentials. The process of developing the final table led to new insights into the effects of both the core-valence partitioning and the non-linear core corrections on the stability, convergence, and transferability of norm-conserving pseudopotentials. The PSEUDODOJO hence provides a set of pseudopotentials and general purpose tools for further testing and development, focusing on highly accurate calculations and their use in the development of ab initio packages. The pseudopotential files are available on the PSEUDODOJO web-interface pseudo-dojo.org under the name NC (ONCVPSP) v0.4 in the psp8, UPF2, and PSML 1.1 formats. The webinterface also provides the inputs, which are compatible with the 3.3.1 and higher versions of ONCVPSP. All tests have been performed with ABINIT 8.4.

Controllable 3D Display System Based on Frontal Projection Lenticular Screen

NASA Astrophysics Data System (ADS)

Feng, Q.; Sang, X.; Yu, X.; Gao, X.; Wang, P.; Li, C.; Zhao, T.

2014-08-01

A novel auto-stereoscopic three-dimensional (3D) projection display system based on the frontal projection lenticular screen is demonstrated. It can provide high real 3D experiences and the freedom of interaction. In the demonstrated system, the content can be changed and the dense of viewing points can be freely adjusted according to the viewers' demand. The high dense viewing points can provide smooth motion parallax and larger image depth without blurry. The basic principle of stereoscopic display is described firstly. Then, design architectures including hardware and software are demonstrated. The system consists of a frontal projection lenticular screen, an optimally designed projector-array and a set of multi-channel image processors. The parameters of the frontal projection lenticular screen are based on the demand of viewing such as the viewing distance and the width of view zones. Each projector is arranged on an adjustable platform. The set of multi-channel image processors are made up of six PCs. One of them is used as the main controller, the other five client PCs can process 30 channel signals and transmit them to the projector-array. Then a natural 3D scene will be perceived based on the frontal projection lenticular screen with more than 1.5 m image depth in real time. The control section is presented in detail, including parallax adjustment, system synchronization, distortion correction, etc. Experimental results demonstrate the effectiveness of this novel controllable 3D display system.

Sample Design, Sample Augmentation, and Estimation for Wave 2 of the NSHAP

PubMed Central

English, Ned; Pedlow, Steven; Kwok, Peter K.

2014-01-01

Objectives. The sample for the second wave (2010) of National Social Life, Health, and Aging Project (NSHAP) was designed to increase the scientific value of the Wave 1 (2005) data set by revisiting sample members 5 years after their initial interviews and augmenting this sample where possible. Method. There were 2 important innovations. First, the scope of the study was expanded by collecting data from coresident spouses or romantic partners. Second, to maximize the representativeness of the Wave 2 data, nonrespondents from Wave 1 were again approached for interview in the Wave 2 sample. Results. The overall unconditional response rate for the Wave 2 panel was 74%; the conditional response rate of Wave 1 respondents was 89%; the conditional response rate of partners was 84%; and the conversion rate for Wave 1 nonrespondents was 26%. Discussion. The inclusion of coresident partners enhanced the study by allowing the examination of how intimate, household relationships are related to health trajectories and by augmenting the size of the NSHAP sample size for this and future waves. The uncommon strategy of returning to Wave 1 nonrespondents reduced potential bias by ensuring that to the extent possible the whole of the original sample forms the basis for the field effort. NSHAP Wave 2 achieved its field objectives of consolidating the panel, recruiting their resident spouses or romantic partners, and converting a significant proportion of Wave 1 nonrespondents. PMID:25360016

Atomic and electronic structure of Pd40Ni40P20 bulk metallic glass from ab initio simulations

NASA Astrophysics Data System (ADS)

Kumar, Vijay; Fujita, T.; Konno, K.; Matsuura, M.; Chen, M. W.; Inoue, A.; Kawazoe, Y.

2011-10-01

The atomic structure of Pd40Ni40P20 bulk metallic glass has been simulated using an ab initio molecular dynamics method with projector-augmented wave pseudopotentials for electron-ion interaction and generalized gradient approximation for exchange-correlation energy. The calculated extended x-ray absorption fine structure (EXAFS) spectra of Pd-K and Ni-K edges, the mass density, and the electronic structure agree remarkably well with the available experimental data and the EXAFS spectra measured at the SPring-8 synchrotron radiation facility. Our results show that the atomic structure can be described in terms of P-centered polyhedra. There are no two P atoms that are nearest neighbors at this composition, and this could be a reason for the observed optimal P concentration of about 20 at.%. The neighboring polyhedra share metal (M) atoms and form a polar covalently bonded random network of P-M-P favoring certain angles. The remaining M atoms act as metallic glue with a tendency of nanoscale clustering of Pd-Pd and Ni-Ni atoms.

Hubbard physics in the PAW GW approximation

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

Booth, J. M., E-mail: jamie.booth@rmit.edu.au; Smith, J. S.; Russo, S. P.

It is demonstrated that the signatures of the Hubbard Model in the strongly interacting regime can be simulated by modifying the screening in the limit of zero wavevector in Projector-Augmented Wave GW calculations for systems without significant nesting. This modification, when applied to the Mott insulator CuO, results in the opening of the Mott gap by the splitting of states at the Fermi level into upper and lower Hubbard bands, and exhibits a giant transfer of spectral weight upon electron doping. The method is also employed to clearly illustrate that the M{sub 1} and M{sub 2} forms of vanadium dioxidemore » are fundamentally different types of insulator. Standard GW calculations are sufficient to open a gap in M{sub 1} VO{sub 2}, which arise from the Peierls pairing filling the valence band, creating homopolar bonds. The valence band wavefunctions are stabilized with respect to the conduction band, reducing polarizability and pushing the conduction band eigenvalues to higher energy. The M{sub 2} structure, however, opens a gap from strong on-site interactions; it is a Mott insulator.« less

NMR Investigations of Noncovalent Carbon Tetrel Bonds. Computational Assessment and Initial Experimental Observation.

PubMed

Southern, Scott A; Bryce, David L

2015-12-10

Group IV tetrel elements may act as tetrel bond donors, whereby a region of positive electrostatic potential (σ-hole) interacts with a Lewis base. The results of calculations of NMR parameters are reported for a series of model compounds exhibiting tetrel bonding from a methyl carbon to the oxygen or nitrogen atoms in various functional groups. The (13)C chemical shift (δiso) and the (1c)J((13)C,Y) coupling (Y = (17)O, (15)N) across the tetrel bond are recorded as a function of geometry. The sensitivity of the NMR parameters to the noncovalent interaction is demonstrated via an increase in δiso and in |(1c)J((13)C,Y)| as the tetrel bond shortens. Gauge-including projector-augmented wave density functional theory (DFT) calculations of δiso are reported for crystals that exhibit tetrel bonding in the solid state. Experimental δiso values for solid sarcosine and its tetrel-bonded salts corroborate the computational findings. This work offers new insights into tetrel bonding and facilitates the incorporation of tetrel bonds as restraints in NMR crystallographic structure refinement.

Fine refinement of solid-state molecular structures of Leu- and Met-enkephalins by NMR crystallography.

PubMed

Pawlak, Tomasz; Potrzebowski, Marek J

2014-03-27

This paper presents a methodology that allows the fine refinement of the crystal and molecular structure for compounds for which the data deposited in the crystallographic bases are of poor quality. Such species belong to the group of samples with molecular disorder. In the Cambridge Crystallographic Data Center (CCDC), there are approximately 22,000 deposited structures with an R-factor over 10. The powerful methodology we present employs crystal data for Leu-enkephalin (two crystallographic forms) with R-factor values of 14.0 and 8.9 and for Met-enkephalin (one form) with an R-factor of 10.5. NMR crystallography was employed in testing the X-ray data and the quality of the structure refinement. The GIPAW (gauge invariant projector augmented wave) method was used to optimize the coordinates of the enkephalins and to compute NMR parameters. As we reveal, this complementary approach makes it possible to generate a reasonable set of new coordinates that better correlate to real samples. This methodology is general and can be employed in the study of each compound possessing magnetically active nuclei.

Ab initio 27Al NMR chemical shifts and quadrupolar parameters for Al2O3 phases and their precursors

NASA Astrophysics Data System (ADS)

Ferreira, Ary R.; Küçükbenli, Emine; Leitão, Alexandre A.; de Gironcoli, Stefano

2011-12-01

The gauge-including projector augmented wave (GIPAW) method, within the density functional theory (DFT) generalized gradient approximation (GGA) framework, is applied to compute solid state NMR parameters for 27Al in the α, θ, and κ aluminium oxide phases and their gibbsite and boehmite precursors. The results for well established crystalline phases compare very well with available experimental data and provide confidence in the accuracy of the method. For γ-alumina, four structural models proposed in the literature are discussed in terms of their ability to reproduce the experimental spectra also reported in the literature. Among the considered models, the Fd3¯m structure proposed by Paglia [Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.71.224115 71, 224115 (2005)] shows the best agreement. We attempt to link the theoretical NMR parameters to the local geometry. Chemical shifts depend on coordination number but no further correlation is found with geometrical parameters. Instead, our calculations reveal that, within a given coordination number, a linear correlation exists between chemical shifts and Born effective charges.

Understanding checkpointing overheads on massive-scale systems : analysis of the IBM Blue Gene/P system.

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

Gupta, R.; Naik, H.; Beckman, P.

Providing fault tolerance in high-end petascale systems, consisting of millions of hardware components and complex software stacks, is becoming an increasingly challenging task. Checkpointing continues to be the most prevalent technique for providing fault tolerance in such high-end systems. Considerable research has focussed on optimizing checkpointing; however, in practice, checkpointing still involves a high-cost overhead for users. In this paper, we study the checkpointing overhead seen by various applications running on leadership-class machines like the IBM Blue Gene/P at Argonne National Laboratory. In addition to studying popular applications, we design a methodology to help users understand and intelligently choose anmore » optimal checkpointing frequency to reduce the overall checkpointing overhead incurred. In particular, we study the Grid-Based Projector-Augmented Wave application, the Carr-Parrinello Molecular Dynamics application, the Nek5000 computational fluid dynamics application and the Parallel Ocean Program application-and analyze their memory usage and possible checkpointing trends on 65,536 processors of the Blue Gene/P system.« less

First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

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

Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Jain, Ekta, E-mail: jainekta05@gmail.com; Sanyal, S. P., E-mail: sps.physicsbu@gmail.com

2016-05-06

Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time.more » Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.« less

A Simple Classroom Demonstration of Natural Convection

ERIC Educational Resources Information Center

Wheeler, Dean R.

2005-01-01

This article explains a simple way to demonstrate natural convection, such as from a lit candle, in the classroom using an overhead projector. The demonstration is based on the principle of schlieren imaging, commonly used to visualize variations in density for gas flows.

Calcium-43 chemical shift tensors as probes of calcium binding environments. Insight into the structure of the vaterite CaCO3 polymorph by 43Ca solid-state NMR spectroscopy.

PubMed

Bryce, David L; Bultz, Elijah B; Aebi, Dominic

2008-07-23

Natural-abundance (43)Ca solid-state NMR spectroscopy at 21.1 T and gauge-including projector-augmented-wave (GIPAW) DFT calculations are developed as tools to provide insight into calcium binding environments, with special emphasis on the calcium chemical shift (CS) tensor. The first complete analysis of a (43)Ca solid-state NMR spectrum, including the relative orientation of the CS and electric field gradient (EFG) tensors, is reported for calcite. GIPAW calculations of the (43)Ca CS and EFG tensors for a series of small molecules are shown to reproduce experimental trends; for example, the trend in available solid-state chemical shifts is reproduced with a correlation coefficient of 0.983. The results strongly suggest the utility of the calcium CS tensor as a novel probe of calcium binding environments in a range of calcium-containing materials. For example, for three polymorphs of CaCO3 the CS tensor span ranges from 8 to 70 ppm and the symmetry around calcium is manifested differently in the CS tensor as compared with the EFG tensor. The advantages of characterizing the CS tensor are particularly evident in very high magnetic fields where the effect of calcium CS anisotropy is augmented in hertz while the effect of second-order quadrupolar broadening is often obscured for (43)Ca because of its small quadrupole moment. Finally, as an application of the combined experimental-theoretical approach, the solid-state structure of the vaterite polymorph of calcium carbonate is probed and we conclude that the hexagonal P6(3)/mmc space group provides a better representation of the structure than does the orthorhombic Pbnm space group, thereby demonstrating the utility of (43)Ca solid-state NMR as a complementary tool to X-ray crystallographic methods.

Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Papaconstantopoulos, Dimitrios A.; Kioussis, Nicholas; Herbranson, M.

2000-02-01

We have used the Naval Research Laboratory (NRL) tight-binding (TB) method to calculate the generalized stacking fault energy and the Rice ductility criterion in the fcc metals Al, Cu, Rh, Pd, Ag, Ir, Pt, Au, and Pb. The method works well for all classes of metals, i.e., simple metals, noble metals, and transition metals. We compared our results with full potential linear-muffin-tin orbital and embedded atom method (EAM) calculations, as well as experiment, and found good agreement. This is impressive, since the NRL-TB approach only fits to first-principles full-potential linearized augmented plane-wave equations of state and band structures for cubic systems. Comparable accuracy with EAM potentials can be achieved only by fitting to the stacking fault energy.

First-Principles Study on the Structural, Electronic, Magnetic and Thermodynamic Properties of Full Heusler Alloys Co2VZ (Z = Al, Ga)

NASA Astrophysics Data System (ADS)

Bentouaf, Ali; Hassan, Fouad H.; Reshak, Ali H.; Aïssa, Brahim

2017-01-01

We report on the investigation of the structural and physical properties of the Co2VZ (Z = Al, Ga) Heusler alloys, with L21 structure, through first-principles calculations involving the full potential linearized augmented plane-wave method within density functional theory. These physical properties mainly revolve around the electronic, magnetic and thermodynamic properties. By using the Perdew-Burke-Ernzerhof generalized gradient approximation, the calculated lattice constants and spin magnetic moments were found to be in good agreement with the experimental data. Furthermore, the thermal effects using the quasi-harmonic Debye model have been investigated in depth while taking into account the lattice vibrations, the temperature and the pressure effects on the structural parameters. The heat capacities, the thermal expansion coefficient and the Debye temperatures have also been determined from the non-equilibrium Gibbs functions. An application of the atom in molecule theory is presented and discussed in order to analyze the bonding nature of the Heusler alloys. The focus is on the mixing of the metallic and covalent behavior of Co2VZ (Z = Al, Ga) Heusler alloys.

Demonstrations of Wave Optics (Interference and Diffraction of Light) for Large Audiences Using a Laser and a Multimedia Projector

ERIC Educational Resources Information Center

Ivanov, Dragia; Nikolov, Stefan

2011-01-01

This article presents a new technique for performing most well-known demonstrations of wave optics. Demonstrations which are normally very hard to show to more than a few people can be presented easily to very large audiences with excellent visibility for everyone. The proposed setup is easy to put together and use and can be very useful for…

Projection display industry market and technology trends

NASA Astrophysics Data System (ADS)

Castellano, Joseph A.; Mentley, David E.

1995-04-01

The projection display industry is diverse, embracing a variety of technologies and applications. In recent years, there has been a high level of interest in projection displays, particularly those using LCD panels or light valves because of the difficulty in making large screen, direct view displays. Many developers feel that projection displays will be the wave of the future for large screen HDTV (high-definition television), penetrating the huge existing market for direct view CRT-based televisions. Projection displays can have the images projected onto a screen either from the rear or the front; the main characteristic is their ability to be viewed by more than one person. In addition to large screen home television receivers, there are numerous other uses for projection displays including conference room presentations, video conferences, closed circuit programming, computer-aided design, and military command/control. For any given application, the user can usually choose from several alternative technologies. These include CRT front or rear projectors, LCD front or rear projectors, LCD overhead projector plate monitors, various liquid or solid-state light valve projectors, or laser-addressed systems. The overall worldwide market for projection information displays of all types and for all applications, including home television, will top DOL4.6 billion in 1995 and DOL6.45 billion in 2001.

Structural instability in polyacene: A projector quantum Monte Carlo study

NASA Astrophysics Data System (ADS)

Srinivasan, Bhargavi; Ramasesha, S.

1998-04-01

We have studied polyacene within the Hubbard model to explore the effect of electron correlations on the Peierls' instability in a system marginally away from one dimension. We employ the projector quantum Monte Carlo method to obtain ground-state estimates of the energy and various correlation functions. We find strong similarities between polyacene and polyacetylene which can be rationalized from the real-space valence-bond arguments of Mazumdar and Dixit. Electron correlations tend to enhance the Peierls' instability in polyacene. This enhancement appears to attain a maximum at U/t~3.0, and the maximum shifts to larger values when the alternation parameter is increased. The system shows no tendency to destroy the imposed bond-alternation pattern, as evidenced by the bond-bond correlations. The cis distortion is seen to be favored over the trans distortion. The spin-spin correlations show that undistorted polyacene is susceptible to a spin-density-wave distortion for large interaction strength. The charge-charge correlations indicate the absence of a charge-density-wave distortion for the parameters studied.

Acoustically enhanced heat exchange and drying apparatus

DOEpatents

Bramlette, T.T.; Keller, J.O.

1987-07-10

A heat transfer drying apparatus includes an acoustically augmented heat transfer chamber for receiving material to be dried. The chamber includes a first heat transfer gas inlet, a second heat transfer gas inlet, a material inlet, and a gas outlet which also serves as a dried material and gas outlet. A non-pulsing first heat transfer gas source provides a first drying gas to the acoustically augmented heat transfer chamber through the first heat transfer gas inlet. A valveless, continuous second heat transfer gas source provides a second drying gas to the acoustically augmented heat transfer chamber through the second heat transfer gas inlet. The second drying gas also generates acoustic waves which bring about acoustical coupling with the gases in the acoustically augmented heat transfer chamber. The second drying gas itself oscillates at an acoustic frequency of approximately 180 Hz due to fluid mechanical motion in the gas. The oscillations of the second heat transfer gas coupled to the first heat transfer gas in the acoustically augmented heat transfer chamber enhance heat and mass transfer by convection within the chamber. 3 figs.

The Fermionic Signature Operator and Hadamard States in the Presence of a Plane Electromagnetic Wave

NASA Astrophysics Data System (ADS)

Finster, Felix; Reintjes, Moritz

2017-05-01

We give a non-perturbative construction of a distinguished state for the quantized Dirac field in Minkowski space in the presence of a time-dependent external field of the form of a plane electromagnetic wave. By explicit computation of the fermionic signature operator, it is shown that the Dirac operator has the strong mass oscillation property. We prove that the resulting fermionic projector state is a Hadamard state.

The Overhead Projector in the Mathematics Classroom.

ERIC Educational Resources Information Center

Lenchner, George

The first section of this pamphlet illustrates and describes the overhead projector, and discusses several of its advantages over other projection devises, including its simplicity of operation, conservation of class time, dynamic effects, image size, etc. The second section describes in some detail materials and methods used to make visuals, then…

Energy band gap and spectroscopic studies in Mn{sub 1-x}Cu{sub x}WO{sub 4} (0 ≤ x ≤ 0.125)

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

Mal, Priyanath; Rambabu, P.; Turpu, G. R.

2016-05-06

A study on the effect of nonmagnetic Cu{sup 2+} substitution at Mn{sup 2+} site on the structural and energy band gap of the MnWO{sub 4} is reported. Convenient solid state reaction route has been adopted for the synthesis of Mn{sub 1-x}Cu{sub x}WO{sub 4}. X-ray diffraction (XRD) pattern showed high crystalline quality of the prepared samples. Raman spectroscopic studies were carried out to understand the structural aspects of the doping. 15 Raman active modes were identified out of 18, predicted for wolframite type monoclinic structure of MnWO{sub 4}. UV-visible diffuse reflectance spectra were recorded and analyzed to get energy band gapmore » of the studied system and are found in the range of 2.5 eV to 2.04 eV with a systematic decrease with the increase in Cu{sup 2+} concentration. Energy band gap values are verified by Density Functional Theory calculations based on projector augmented wave (PAW) method. The calculated values are in good agreement with the experimental data.« less

Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

NASA Astrophysics Data System (ADS)

Hartman, Joshua D.; Monaco, Stephen; Schatschneider, Bohdan; Beran, Gregory J. O.

2015-09-01

We assess the quality of fragment-based ab initio isotropic 13C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic 13C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readily in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.

Testing the limits of sensitivity in a solid-state structural investigation by combined X-ray powder diffraction, solid-state NMR, and molecular modelling.

PubMed

Filip, Xenia; Borodi, Gheorghe; Filip, Claudiu

2011-10-28

A solid state structural investigation of ethoxzolamide is performed on microcrystalline powder by using a multi-technique approach that combines X-ray powder diffraction (XRPD) data analysis based on direct space methods with information from (13)C((15)N) solid-state Nuclear Magnetic Resonance (SS-NMR) and molecular modeling. Quantum chemical computations of the crystal were employed for geometry optimization and chemical shift calculations based on the Gauge Including Projector Augmented-Wave (GIPAW) method, whereas a systematic search in the conformational space was performed on the isolated molecule using a molecular mechanics (MM) approach. The applied methodology proved useful for: (i) removing ambiguities in the XRPD crystal structure determination process and further refining the derived structure solutions, and (ii) getting important insights into the relationship between the complex network of non-covalent interactions and the induced supra-molecular architectures/crystal packing patterns. It was found that ethoxzolamide provides an ideal case study for testing the accuracy with which this methodology allows to distinguish between various structural features emerging from the analysis of the powder diffraction data. This journal is © the Owner Societies 2011

Difference in the structures of alanine tri- and tetra-peptides with antiparallel β-sheet assessed by X-ray diffraction, solid-state NMR and chemical shift calculations by GIPAW.

PubMed

Asakura, Tetsuo; Yazawa, Koji; Horiguchi, Kumiko; Suzuki, Furitsu; Nishiyama, Yusuke; Nishimura, Katsuyuki; Kaji, Hironori

2014-01-01

Alanine oligomers provide a key structure for silk fibers from spider and wild silkworms.We report on structural analysis of L-alanyl-L-alanyl-L-alanyl-L-alanine (Ala)4 with anti-parallel (AP) β-structures using X-ray and solid-state NMR. All of the Ala residues in the (Ala)4 are in equivalent positions, whereas for alanine trimer (Ala)3 there are two alternative locations in a unit cell as reported previously (Fawcett and Camerman, Acta Cryst., 1975, 31, 658-665). (Ala)4 with AP β-structure is more stable than AP-(Ala)3 due to formation of the stronger hydrogen bonds. The intermolecular structure of (Ala)4 is also different from polyalanine fiber structure, indicating that the interchain arrangement of AP β-structure changes with increasing alanine sequencelength. Furthermore the precise (1)H positions, which are usually inaccesible by X-ray diffraction method, are determined by high resolution (1)H solid state NMR combined with the chemical shift calculations by the gauge-including projector augmented wave method. Copyright © 2013 Wiley Periodicals, Inc.

Boronate ligands in materials: determining their local environment by using a combination of IR/solid-state NMR spectroscopies and DFT calculations.

PubMed

Sene, Saad; Reinholdt, Marc; Renaudin, Guillaume; Berthomieu, Dorothée; Zicovich-Wilson, Claudio M; Gervais, Christel; Gaveau, Philippe; Bonhomme, Christian; Filinchuk, Yaroslav; Smith, Mark E; Nedelec, Jean-Marie; Bégu, Sylvie; Mutin, P Hubert; Laurencin, Danielle

2013-01-14

Boronic acids (R-B(OH)(2)) are a family of molecules that have found a large number of applications in materials science. In contrast, boronate anions (R-B(OH)(3)(-)) have hardly been used so far for the preparation of novel materials. Here, a new crystalline phase involving a boronate ligand is described, Ca[C(4)H(9)-B(OH)(3)](2), which is then used as a basis for the establishment of the spectroscopic signatures of boronates in the solid state. The phase was characterized by IR and multinuclear solid-state NMR spectroscopy ((1)H, (13)C, (11)B and (43)Ca), and then modeled by periodic DFT calculations. Anharmonic OH vibration frequencies were calculated as well as NMR parameters (by using the Gauge Including Projector Augmented Wave--GIPAW--method). These data allow relationships between the geometry around the OH groups in boronates and the IR and (1)H NMR spectroscopic data to be established, which will be key to the future interpretation of the spectra of more complex organic-inorganic materials containing boronate building blocks. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.

PubMed

Hartman, Joshua D; Monaco, Stephen; Schatschneider, Bohdan; Beran, Gregory J O

2015-09-14

We assess the quality of fragment-based ab initio isotropic (13)C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic (13)C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readily in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.

Theoretical study of electronic structure, phase transition, elastic, and thermodynamic properties of ReN

NASA Astrophysics Data System (ADS)

Lei, Hui-Ru; Zhu, Jun; Hao, Yan-Jun; Zhang, Lin; Yu, Bai-Ru; Chen, Long-Qing; Zou, Yang-Chun

2015-02-01

Phase transition of rhenium mononitride (ReN) in NaCl, CsCl, zincblende (ZB), NbO, wurtzite (WZ), NiAs, WC, PtS, Pmn21 and Cmc21 structures have been studied by using the projector augmented wave method. It is found that NbO-type structure is the most stable. This conclusion is consistent with the report of Wang et al., while contrary to the results of Zhao et al., Chen et al., Asvini et al., and Hlynsson et al. The phase transition from NbO-type to NiAs-type occurs at ca. 52.8 GPa, which is also in good agreement with that of Wang et al. The elastic constants of NbO- and NiAs-type ReN under high pressure are calculated and found to be increased with the increasing pressures. At the same time, the ductile-brittle behavior is evaluated by Pugh's criteria. Also, we have predicted the density of states and Vickers hardness for NbO and NiAs types of ReN. Finally, the Debye temperature ΘD, thermal expansion α and heat capacity CV for NbO-type structure at high pressures are also derived through the quasi-harmonic Debye model.

Defect stability in thorium monocarbide: An ab initio study

NASA Astrophysics Data System (ADS)

Wang, Chang-Ying; Han, Han; Shao, Kuan; Cheng, Cheng; Huai, Ping

2015-09-01

The elastic properties and point defects of thorium monocarbide (ThC) have been studied by means of density functional theory based on the projector-augmented-wave method. The calculated electronic and elastic properties of ThC are in good agreement with experimental data and previous theoretical results. Five types of point defects have been considered in our study, including the vacancy defect, interstitial defect, antisite defect, schottky defect, and composition-conserving defect. Among these defects, the carbon vacancy defect has the lowest formation energy of 0.29 eV. The second most stable defect (0.49 eV) is one of composition-conserving defects in which one carbon is removed to another carbon site forming a C2 dimer. In addition, we also discuss several kinds of carbon interstitial defects, and predict that the carbon trimer configuration may be a transition state for a carbon dimer diffusion in ThC. Project supported by the International S&T Cooperation Program of China (Grant No. 2014DFG60230), the National Natural Science Foundation of China (Grant No. 91326105), the National Basic Research Program of China (Grant No. 2010CB934504), and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDA02040104).

Actinide electronic structure and atomic forces

NASA Astrophysics Data System (ADS)

Albers, R. C.; Rudin, Sven P.; Trinkle, Dallas R.; Jones, M. D.

2000-07-01

We have developed a new method[1] of fitting tight-binding parameterizations based on functional forms developed at the Naval Research Laboratory.[2] We have applied these methods to actinide metals and report our success using them (see below). The fitting procedure uses first-principles local-density-approximation (LDA) linear augmented plane-wave (LAPW) band structure techniques[3] to first calculate an electronic-structure band structure and total energy for fcc, bcc, and simple cubic crystal structures for the actinide of interest. The tight-binding parameterization is then chosen to fit the detailed energy eigenvalues of the bands along symmetry directions, and the symmetry of the parameterization is constrained to agree with the correct symmetry of the LDA band structure at each eigenvalue and k-vector that is fit to. By fitting to a range of different volumes and the three different crystal structures, we find that the resulting parameterization is robust and appears to accurately calculate other crystal structures and properties of interest.

On the use of video projectors for three-dimensional scanning

NASA Astrophysics Data System (ADS)

Juarez-Salazar, Rigoberto; Diaz-Ramirez, Victor H.; Robledo-Sanchez, Carlos; Diaz-Gonzalez, Gerardo

2017-08-01

Structured light projection is one of the most useful methods for accurate three-dimensional scanning. Video projectors are typically used as the illumination source. However, because video projectors are not designed for structured light systems, some considerations such as gamma calibration must be taken into account. In this work, we present a simple method for gamma calibration of video projectors. First, the experimental fringe patterns are normalized. Then, the samples of the fringe patterns are sorted in ascending order. The sample sorting leads to a simple three-parameter sine curve that is fitted using the Gauss-Newton algorithm. The novelty of this method is that the sorting process removes the effect of the unknown phase. Thus, the resulting gamma calibration algorithm is significantly simplified. The feasibility of the proposed method is illustrated in a three-dimensional scanning experiment.

Scalable large format 3D displays

NASA Astrophysics Data System (ADS)

Chang, Nelson L.; Damera-Venkata, Niranjan

2010-02-01

We present a general framework for the modeling and optimization of scalable large format 3-D displays using multiple projectors. Based on this framework, we derive algorithms that can robustly optimize the visual quality of an arbitrary combination of projectors (e.g. tiled, superimposed, combinations of the two) without manual adjustment. The framework creates for the first time a new unified paradigm that is agnostic to a particular configuration of projectors yet robustly optimizes for the brightness, contrast, and resolution of that configuration. In addition, we demonstrate that our algorithms support high resolution stereoscopic video at real-time interactive frame rates achieved on commodity graphics hardware. Through complementary polarization, the framework creates high quality multi-projector 3-D displays at low hardware and operational cost for a variety of applications including digital cinema, visualization, and command-and-control walls.

Efficient implementation of core-excitation Bethe-Salpeter equation calculations

NASA Astrophysics Data System (ADS)

Gilmore, K.; Vinson, John; Shirley, E. L.; Prendergast, D.; Pemmaraju, C. D.; Kas, J. J.; Vila, F. D.; Rehr, J. J.

2015-12-01

We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including X-ray absorption (XAS), X-ray emission (XES), and both resonant and non-resonant inelastic X-ray scattering spectra (N/RIXS). Calculations are based on density functional theory (DFT) electronic structures generated either by ABINIT or QuantumESPRESSO, both plane-wave basis, pseudopotential codes. This electronic structure is improved through the inclusion of a GW self energy. The projector augmented wave technique is used to evaluate transition matrix elements between core-level and band states. Final two-particle scattering states are obtained with the NIST core-level BSE solver (NBSE). We have previously reported this implementation, which we refer to as OCEAN (Obtaining Core Excitations from Ab initio electronic structure and NBSE) (Vinson et al., 2011). Here, we present additional efficiencies that enable us to evaluate spectra for systems ten times larger than previously possible; containing up to a few thousand electrons. These improvements include the implementation of optimal basis functions that reduce the cost of the initial DFT calculations, more complete parallelization of the screening calculation and of the action of the BSE Hamiltonian, and various memory reductions. Scaling is demonstrated on supercells of SrTiO3 and example spectra for the organic light emitting molecule Tris-(8-hydroxyquinoline)aluminum (Alq3) are presented. The ability to perform large-scale spectral calculations is particularly advantageous for investigating dilute or non-periodic systems such as doped materials, amorphous systems, or complex nano-structures.

NMR crystallography of campho[2,3-c]pyrazole (Z' = 6): combining high-resolution 1H-13C solid-state MAS NMR spectroscopy and GIPAW chemical-shift calculations.

PubMed

Webber, Amy L; Emsley, Lyndon; Claramunt, Rosa M; Brown, Steven P

2010-09-30

(1)H-(13)C two-dimensional magic-angle spinning (MAS) solid-state NMR correlation spectra, recorded with the MAS-J-HMQC experiment, are presented for campho[2,3-c]pyrazole. For each (13)C moiety, there are six resonances associated with the six distinct molecules in the asymmetric unit cell (Z' = 6). The one-bond C-H correlations observed in the 2D (1)H-(13)C MAS-J-HMQC spectra allow the experimental determination of the (1)H and (13)C chemical shifts associated with the separate CH, CH(2), and CH(3) groups. (1)H and (13)C chemical shifts calculated by using the GIPAW (Gauge Including Projector Augmented Waves) plane-wave pseudopotential approach are presented. Calculations for the whole unit cell (12 × 29 = 348 atoms, with geometry optimization of all atoms) allow the assignment of the experimental (1)H and (13)C chemical shifts to the six distinct molecules. The calculated chemical shifts for the full crystal structure are compared with those for isolated molecules as extracted from the geometry-optimized crystal structure. In this way, the effect of intermolecular interactions on the observed chemical shifts is quantified. In particular, the calculations are sufficiently precise to differentiate the small (<1 ppm) differences between the (1)H chemical shifts of the six resonances associated with each distinct CH or CH(2) moiety.

Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.

PubMed

Folliet, Nicolas; Roiland, Claire; Bégu, Sylvie; Aubert, Anne; Mineva, Tzonka; Goursot, Annick; Selvaraj, Kaliaperumal; Duma, Luminita; Tielens, Frederik; Mauri, Francesco; Laurent, Guillaume; Bonhomme, Christian; Gervais, Christel; Babonneau, Florence; Azaïs, Thierry

2011-10-26

In the context of nanomedicine, liposils (liposomes and silica) have a strong potential for drug storage and release schemes: such materials combine the intrinsic properties of liposome (encapsulation) and silica (increased rigidity, protective coating, pH degradability). In this work, an original approach combining solid state NMR, molecular dynamics, first principles geometry optimization, and NMR parameters calculation allows the building of a precise representation of the organic/inorganic interface in liposils. {(1)H-(29)Si}(1)H and {(1)H-(31)P}(1)H Double Cross-Polarization (CP) MAS NMR experiments were implemented in order to explore the proton chemical environments around the silica and the phospholipids, respectively. Using VASP (Vienna Ab Initio Simulation Package), DFT calculations including molecular dynamics, and geometry optimization lead to the determination of energetically favorable configurations of a DPPC (dipalmitoylphosphatidylcholine) headgroup adsorbed onto a hydroxylated silica surface that corresponds to a realistic model of an amorphous silica slab. These data combined with first principles NMR parameters calculations by GIPAW (Gauge Included Projected Augmented Wave) show that the phosphate moieties are not directly interacting with silanols. The stabilization of the interface is achieved through the presence of water molecules located in-between the head groups of the phospholipids and the silica surface forming an interfacial H-bonded water layer. A detailed study of the (31)P chemical shift anisotropy (CSA) parameters allows us to interpret the local dynamics of DPPC in liposils. Finally, the VASP/solid state NMR/GIPAW combined approach can be extended to a large variety of organic-inorganic hybrid interfaces.

First-principles study of electronic structure and Fermi surface in semimetallic YAs

DOE PAGES

Swatek, Przemys?aw Wojciech

2018-03-23

In the course of searching for new systems, which exhibit nonsaturating and extremely large positive magnetoresistance, electronic structure, Fermi surface, and de Haas-van Alphen characteristics of the semimetallic YAs compound were studied using the all-electron full-potential linearized augmented-plane wave (FP–LAPW) approach in the framework of the generalized gradient approximation (GGA). In the scalar-relativistic calculation, the cubic symmetry splits fivefold degenerate Y- d orbital into low-energy threefold-degenerate and twofold degenerate doublet states at point around the Fermi energy. Furthermore one of them, together with the threefold degenerate character of As-p orbital, render the YAs semimetal with a topologically trivial band ordermore » and fairly low density of states at the Fermi level. Including spin–orbit (SO) coupling into the calculation leads to pronounced splitting of the state and shifting the bands in the energy scale. Consequently, the determined four different 3-dimensional Fermi surface sheets of YAs consists of three concentric hole-like bands at and one ellipsoidal electron-like sheet centred at the X points. In full accordance with the previous first-principles calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multi-band electronic structures.« less

First-principles study of electronic, optical and thermoelectric properties in cubic perovskite materials AgMO3 (M = V, Nb, Ta)

NASA Astrophysics Data System (ADS)

Mahmood, Asif; Ramay, Shahid M.; Rafique, Hafiz Muhammad; Al-Zaghayer, Yousef; Khan, Salah Ud-Din

2014-05-01

In this paper, first-principles calculations of structural, electronic, optical and thermoelectric properties of AgMO3 (M = V, Nb and Ta) have been carried out using full potential linearized augmented plane wave plus local orbitals method (FP - LAPW + lo) and BoltzTraP code within the framework of density functional theory (DFT). The calculated structural parameters are found to agree well with the experimental data, while the electronic band structure indicates that AgNbO3 and AgTaO3 are semiconductors with indirect bandgaps of 1.60 eV and 1.64 eV, respectively, between the occupied O 2p and unoccupied d states of Nb and Ta. On the other hand, AgVO3 is found metallic due to the overlapping behavior of states across the Fermi level. Furthermore, optical properties, such as dielectric function, absorption coefficient, optical reflectivity, refractive index and extinction coefficient of AgNbO3 and AgTaO3, are calculated for incident photon energy up to 50 eV. Finally, we calculate thermo power for AgNbO3 and AgTaO3 at fixed doping 1019 cm-3. Electron doped thermo power of AgNbO3 shows significant increase over AgTaO3 with temperature.

First-principles study of electronic structure and Fermi surface in semimetallic YAs

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

Swatek, Przemys?aw Wojciech

In the course of searching for new systems, which exhibit nonsaturating and extremely large positive magnetoresistance, electronic structure, Fermi surface, and de Haas-van Alphen characteristics of the semimetallic YAs compound were studied using the all-electron full-potential linearized augmented-plane wave (FP–LAPW) approach in the framework of the generalized gradient approximation (GGA). In the scalar-relativistic calculation, the cubic symmetry splits fivefold degenerate Y- d orbital into low-energy threefold-degenerate and twofold degenerate doublet states at point around the Fermi energy. Furthermore one of them, together with the threefold degenerate character of As-p orbital, render the YAs semimetal with a topologically trivial band ordermore » and fairly low density of states at the Fermi level. Including spin–orbit (SO) coupling into the calculation leads to pronounced splitting of the state and shifting the bands in the energy scale. Consequently, the determined four different 3-dimensional Fermi surface sheets of YAs consists of three concentric hole-like bands at and one ellipsoidal electron-like sheet centred at the X points. In full accordance with the previous first-principles calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multi-band electronic structures.« less

Racemic crystals of trolox derivatives compared to their chiral counterparts: Structural studies using solid-state NMR, DFT calculations and X-ray diffraction

NASA Astrophysics Data System (ADS)

Wałejko, P.; Paradowska, K.; Szeleszczuk, Ł.; Wojtulewski, S.; Baj, A.

2018-03-01

Trolox C (6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid) is a water-soluble vitamin E analogue that is available in enantiomeric forms R or S. Enantiomerically pure Trolox 1, its derivatives 2, 3 (R and S enantiomers) and racemic forms 1-3 were studied using solid-state 13C cross-polarisation (CP) magic angle spinning (MAS) NMR (13C CPMAS NMR). Gauge-including projector-augmented wave density functional theory (GIPAW DFT) calculations of the shielding constants supported the assignment of 13C resonances in the solid-state NMR spectra. For the 13C CPMAS NMR spectra of 1, resonances of pure enantiomers were significantly broader than those of the racemic R/S form. In order to explain these effects, five of the available crystal structures were analysed (1R/S, 3R/S, 2S and the newly measured 2R/S and 3S). Cyclic dimers with one R and one S enantiomer linked by two OHsbnd Odbnd C2b hydrogen bonds were formed in 1R/S. Similar hydrogen-bonded dimers were present in 3S but not in 3R/S, in which interactions are water-mediated. A comparison of X-ray diffraction, CPMAS NMR data and the DFT GIPAW calculations of racemic forms and pure enantiomers was conducted for the first time. Our results, particularly the solid-state NMR data, were discussed in relation to Wallach's rule, that the racemic crystal appears as more ordered than its chiral counterpart.

Predicting equilibrium uranium isotope fractionation in crystals and solution

NASA Astrophysics Data System (ADS)

Schauble, E. A.

2015-12-01

Despite the rapidly growing interest in using 238U/235U measurements as a proxy for changes in oxygen abundance in surface and near-surface environments, the present theoretical understanding of uranium isotope fractionation is limited to a few simple gas-phase molecules and analogues of dissolved species (e.g., 1,2,3). Understanding uranium isotope fractionation behavior in more complicated species, such as crystals and adsorption complexes, will help in the design and interpretation of experiments and field studies, and may suggest other uses for 38U/235U measurements. In this study, a recently developed first-principles method for estimating the nuclear volume component of field shift fractionation in crystals and complex molecular species (4) is combined with mass-dependent fractionation theory to predict equilibrium 38U/235U fractionations in aqueous and crystalline uranium compounds, including uraninite (UO2). The nuclear field shift effect, caused by the interaction of electrons with the finite volume of the positive charge distribution in uranium nuclei, is estimated using Density Functional Theory and the Projector Augmented Wave method (DFT-PAW). Tests against relativistic electronic structure calculations and Mössbauer isomer shift data indicate that the DFT-PAW method is reasonably accurate, while being much better suited to models of complex and crystalline species. Initial results confirm previous predictions that the nuclear volume effect overwhelms mass depdendent fractionation in U(VI)-U(IV) exchange reactions, leading to higher 238U/235U in U(IV) species (i.e., for UO2 xtal vs. UO22+aq, ln αNV ≈ +1.8‰ , ln αMD ≈ -0.8‰, ln αTotal ≈ +1.0‰ at 25ºC). UO2 and U(H2O)94+, are within ~0.4‰ of each other, while U(VI) species appear to be more variable. This suggests that speciation is likely to significantly affect natural uranium isotope fractionations, in addition to oxidation state. Tentatively, it appears that uranyl-type (UO22+-bearing) structures will tend to have higher 238U/235U than uranate-type structures that lack strong U=O bonds. References: 1. Bigeleisen (1996) JACS 118:3676; 2. Schauble (2006) Eos 87:V21B-0570; 3. Abe et al. (2008) J Chem Phys 128:144309, 129:164309, & Abe et al. (2010) J Chem Phys 133:044309; 4. Schauble (2013) PNAS 110:17714.

Self-energy matrices for electron transport calculations within the real-space finite-difference formalism

NASA Astrophysics Data System (ADS)

Tsukamoto, Shigeru; Ono, Tomoya; Hirose, Kikuji; Blügel, Stefan

2017-03-01

The self-energy term used in transport calculations, which describes the coupling between electrode and transition regions, is able to be evaluated only from a limited number of the propagating and evanescent waves of a bulk electrode. This obviously contributes toward the reduction of the computational expenses in transport calculations. In this paper, we present a mathematical formula for reducing the computational expenses further without using any approximation and without losing accuracy. So far, the self-energy term has been handled as a matrix with the same dimension as the Hamiltonian submatrix representing the interaction between an electrode and a transition region. In this work, through the singular-value decomposition of the submatrix, the self-energy matrix is handled as a smaller matrix, whose dimension is the rank number of the Hamiltonian submatrix. This procedure is practical in the case of using the pseudopotentials in a separable form, and the computational expenses for determining the self-energy matrix are reduced by 90% when employing a code based on the real-space finite-difference formalism and projector-augmented wave method. In addition, this technique is applicable to the transport calculations using atomic or localized basis sets. Adopting the self-energy matrices obtained from this procedure, we present the calculation of the electron transport properties of C20 molecular junctions. The application demonstrates that the electron transmissions are sensitive to the orientation of the molecule with respect to the electrode surface. In addition, channel decomposition of the scattering wave functions reveals that some unoccupied C20 molecular orbitals mainly contribute to the electron conduction through the molecular junction.

Two-photon momentum density in La2-xSrxCuO4 and Nd2-xCexCuO4

NASA Astrophysics Data System (ADS)

Blandin, P.; Massidda, S.; Barbiellini, B.; Jarlborg, T.; Lerch, P.; Manuel, A. A.; Hoffmann, L.; Gauthier, M.; Sadowski, W.; Walker, E.; Peter, M.; Yu, Jaejun; Freeman, A. J.

1992-07-01

We present calculations of the electron-positron momentum density for the high-Tc superconductors La2-xSrxCuO4 and Nd2-xCexCuO4, together with experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) for Nd2-xCexCuO4. The calculations are based on first-principles electronic structure obtained using the full-potential linearized augmented-plane-wave and the linear muffin-tin orbital methods. Our results indicate a non-negligible overlap of the positron wave function with the CuO2 plane electrons responsible for the Fermi surfaces in these compounds. Therefore, these compounds may be well suited for investigating Fermi-surface-related effects. After the folding of umklapp terms according to Lock, Crisp, and West, the predicted Fermi-surface breaks are mixed with strong effects induced by the positron wave function in La2-xSrxCuO4, while their resolution is better in Nd2-xCexCuO4. A comparison of our calculations with the most recent experimental results for La2-xSrxCuO4 shows good agreement. For Nd2-xCexCuO4 good agreement is observed between theoretical and experimental 2D-ACAR profiles.

Alkaline-earth metal carboxylates characterized by 43Ca and 87Sr solid-state NMR: impact of metal-amine bonding.

PubMed

Burgess, Kevin M N; Xu, Yang; Leclerc, Matthew C; Bryce, David L

2014-01-06

A series of calcium and strontium complexes featuring aryl carboxylate ligands has been prepared and characterized by alkaline-earth ((43)Ca and (87)Sr) solid-state NMR experiments in a magnetic field of 21.1 T. In the 11 compounds studied as part of this work, a range of coordination motifs are observed including nitrogen atom binding to Ca(2+) and Sr(2+), a binding mode which has not been investigated previously by (43)Ca or (87)Sr solid-state NMR. (43)Ca isotopic enrichment has enabled the full characterization of the (43)Ca electric field gradient (EFG) and chemical shift tensors of the two calcium sites in calcium p-aminosalicylate (Ca(pams)), where both NMR interactions are affected by the presence of a nitrogen atom in the first coordination sphere of one of the metal sites. The (43)Ca isotropic chemical shift is sensitive to the Ca-N distance as exemplified by the NMR parameters of a second form of Ca(pams) and density functional theory (DFT) calculations. Studies of the strontium analogue, Sr(pams), confirm a similar sensitivity of the (87)Sr EFG tensor to the presence or absence of nitrogen in the first coordination sphere. To our knowledge, this is the first systematic (87)Sr NMR study of strontium complexes featuring organic ligands. The |CQ((87)Sr)| values are found to be sensitive to the coordination number about Sr(2+). In general, this work has also established a larger data set of reliable experimental |CQ((43)Ca)| values which correlate well with those obtained using gauge-including projector-augmented-wave (GIPAW) DFT calculations. It is found that the use of a recently recommended quadrupole moment for (43)Ca, -44.4 mbarn, improves the agreement with experimental values. This contribution lays the groundwork for the interpretation of (43)Ca and (87)Sr NMR spectra of more challenging systems, particularly where nitrogen-alkaline earth metal bonding is occurring.

Atomic and electronic structure of oxygen vacancies and Nb-impurity in SrTiO3

NASA Astrophysics Data System (ADS)

Hamid, A. S.

2009-12-01

We present the results of a first-principle full-potential linearized augmented plane wave (FLAPW) method to study the effect of defects on the electronic structure of SrTiO3. In addition, the relaxation of nearest neighbor atoms around those defects were calculated self-consistently. The calculations were performed using the local (spin) density approximations (L(S)DA), for the exchange-correlation potential. SrTiO3 was found to experience an insulator-to-metal transition upon the formation of oxygen vacancies or the substitution of Nb at the Ti site. The formation of oxygen divacancy disclosed additional states below the conduction band edge. The crystalline lattice relaxation showed displacements of atoms in rather large defective region. The magnitudes of atomic movements, however, were not large, normally not exceeding 0.15 Å. Our results were compared to the available experimental observations.

Theoretical band structure of the superconducting antiperovskite oxide Sr3-xSnO

NASA Astrophysics Data System (ADS)

Ikeda, Atsutoshi; Fukumoto, Toshiyuki; Oudah, Mohamed; Hausmann, Jan Niklas; Yonezawa, Shingo; Kobayashi, Shingo; Sato, Masatoshi; Tassel, Cédric; Takeiri, Fumitaka; Takatsu, Hiroshi; Kageyama, Hiroshi; Maeno, Yoshiteru

2018-05-01

In order to investigate the position of the strontium deficiency in superconductive Sr3-xSnO, we synthesized and measured X-ray-diffraction patterns of Sr3-xSnO (x ∼ 0.5). Because no clear peaks originating from superstructures were observed, strontium deficiency is most likely to be randomly distributed. We also performed first-principles band-structure calculations on Sr3-xSnO (x = 0, 0.5) using two methods: full-potential linearized-augmented plane-wave plus local orbitals method and the Korringa-Kohn-Rostoker Green function method combined with the coherent potential approximation. We revealed that the Fermi energy of Sr3-xSnO in case of x ∼ 0.5 is about 0.8 eV below the original Fermi energy of the stoichiometric Sr3SnO, where the mixing of the valence p and conduction d orbitals are considered to be small.

Role of modified Becke-Johnson potential in computation of electronic and optical properties of mixed crystals CdxZn1-xSe

NASA Astrophysics Data System (ADS)

Talreja, Sonal; Ahuja, B. L.

2015-08-01

Electronic and optical properties of CdxZn1-xSe (x = 0, 0.25, 0.5, 0.75, 1) compounds are investigated using the first-principles full potential linearized augmented plane wave method. In particular, we have used modified version of the exchange potential of Becke and Johnson, so called mBJ potential. We have discussed the energy bands, density of states, and optical properties such as dielectric constants, refractive indices, reflection spectra, extinction coefficients of all the CdxZn1-xSe compounds. Our mBJ potential based data are found to be in excellent agreement with the available experimental data, which unambiguously validates the applicability of orbital independent exchange-correlation potential in mixed semiconductor crystals. The optical properties are discussed in terms of applicability of Cd-Zn-Se system in light-emitting diodes, UV detectors and filters, etc.

Correlation of electronic structure and magnetic moment in Ga1-xMnxN : First-principles, mean field and high temperature series expansions calculations

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.

2016-08-01

Self-consistent ab initio calculations based on density-functional theory and using both full potential linearized augmented plane wave and Korring-Kohn-Rostoker-coherent potential approximation methods, are performed to investigate both electronic and magnetic properties of the Ga1-xMnxN system. Magnetic moments considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters such as the magnetic phase diagram and the critical exponent. The increasing of the dilution x in this system has allowed to verify a series of HTSEs predictions on the possibility of ferromagnetism in dilute magnetic insulators and to demonstrate that the interaction changes from antiferromagnetic to ferromagnetic passing through the spins glace phase.

Absence of metastable states in strained monoatomic cubic crystals.

NASA Astrophysics Data System (ADS)

Aguayo, Aarón; Mehl, Michael L.; de Coss, Romeo

2005-03-01

The Bain path distortion of a metal with an fcc (bcc) ground state toward the bcc (fcc) structure initially requires an increase in energy, but at some point along the Bain path the energy will again decrease until a local minimum is reached. We have studied the tetragonal distortion (Bain path) of monoatomic cubic crystals, using a combination of parametrized tight-binding and first-principles linearized augmented plane wave calculations. We show that this local minimum is unstable with respect to an elastic distortion, except in the rare case that the minimum is at the bcc (fcc) point on the Bain path. This shows that body-centered-tetragonal phases of these materials, which have been seen in epitaxially grown thin films, must be stabilized by the substrate and cannot be freestanding films. This work was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

First-Principles Prediction of Electronic, Magnetic, and Optical Properties of Co2MnAs Full-Heusler Half-Metallic Compound

NASA Astrophysics Data System (ADS)

Bakhshayeshi, A.; Sarmazdeh, M. Majidiyan; Mendi, R. Taghavi; Boochani, A.

2017-04-01

Electronic, magnetic, and optical properties of Co2MnAs full-Heusler compound have been calculated using a first-principles approach with the full-potential linearized augmented plane-wave (FP-LAPW) method and generalized gradient approximation plus U (GGA + U). The results are compared with various properties of Co2Mn Z ( Z = Si, Ge, Al, Ga, Sn) full-Heusler compounds. The results of our calculations show that Co2MnAs is a half-metallic ferromagnetic compound with 100% spin polarization at the Fermi level. The total magnetic moment and half-metallic gap of Co2MnAs compound are found to be 6.00 μ B and 0.43 eV, respectively. It is also predicted that the spin-wave stiffness constant and Curie temperature of Co2MnAs compound are about 3.99 meV nm2 and 1109 K, respectively. The optical results show that the dominant behavior, at energy below 2 eV, is due to interactions of free electrons in the system. Interband optical transitions have been calculated based on the imaginary part of the dielectric function and analysis of critical points in the second energy derivative of the dielectric function. The results show that there is more than one plasmon energy for Co2MnAs compound, with the highest occurring at 25 eV. Also, the refractive index variations and optical reflectivity for radiation at normal incidence are calculated for Co2MnAs. Because of its high magnetic moment, high Curie temperature, and 100% spin polarization at the Fermi level as well as its optical properties, Co2MnAs is a good candidate for use in spintronic components and magnetooptical devices.

A modular projection autostereoscopic system for stereo cinema

NASA Astrophysics Data System (ADS)

Elkhov, Victor A.; Kondratiev, Nikolai V.; Ovechkis, Yuri N.; Pautova, Larisa V.

2009-02-01

The lenticular raster system for 3D movies non-glasses show designed by NIKFI demonstrated commercially in Moscow in the 40'st of the last century. Essential lack of this method was narrow individual viewing zone as only two images on the film used. To solve this problem, we propose to use digital video projective system with modular principle of its design. Increase of the general number of the pixels forming the stereo image is reached by using of more than one projector. The modular projection autostereoscopic system for demonstration of the 3D movies includes diffuser screen; lenticular plate located in front of the screen; projective system consisted from several projectors and the block of parallax panoramogram fragments creator. By means of this block the parallax panoramogram is broken into fragments which quantity corresponds to number of projectors. For the large dimension lenticular screen making rectangular fragments of inclined raster were joined in a uniform leaf. To obtain the needed focal distance of the screen lenses we used immersion - aqueous solution of glycerin. The immersion also let essentially decrease visibility of fragments joints. An experimental prototype of the modular projection autostereoscopic system was created to validate proposed system.

Application of an imaging system to a museum exhibition for developing interactive exhibitions

NASA Astrophysics Data System (ADS)

Miyata, Kimiyoshi; Inoue, Yuka; Takiguchi, Takahiro; Tsumura, Norimichi; Nakaguchi, Toshiya; Miyake, Yoichi

2009-10-01

In the National Museum of Japanese History, 215,759 artifacts are stored and used for research and exhibitions. In museums, due to the limitation of space in the galleries, a guidance system is required to satisfy visitors' needs and to enhance their understanding of the artifacts. We introduce one exhibition using imaging technology to improve visitors' understanding of a kimono (traditional Japanese clothing) exhibition. In the imaging technology introduced, one data projector, one display with touch panel interface, and magnifiers were used as exhibition tools together with a real kimono. The validity of this exhibition method was confirmed by results from a visitors' interview survey. Second, to further develop the interactive guidance system, an augmented reality system that consisted of cooperation between the projector and a digital video camera was also examined. A white paper board in the observer's hand was used as a projection screen and also as an interface to control the images projected on the board. The basic performance of the proposed system was confirmed; however continuous development was necessary for applying the system to actual exhibitions.

Streaming Video--The Wave of the Video Future!

ERIC Educational Resources Information Center

Brown, Laura

2004-01-01

Videos and DVDs give the teachers more flexibility than slide projectors, filmstrips, and 16mm films but teachers and students are excited about a new technology called streaming. Streaming allows the educators to view videos on demand via the Internet, which works through the transfer of digital media like video, and voice data that is received…

A projector calibration method for monocular structured light system based on digital image correlation

NASA Astrophysics Data System (ADS)

Feng, Zhixin

2018-02-01

Projector calibration is crucial for a camera-projector three-dimensional (3-D) structured light measurement system, which has one camera and one projector. In this paper, a novel projector calibration method is proposed based on digital image correlation. In the method, the projector is viewed as an inverse camera, and a plane calibration board with feature points is used to calibrate the projector. During the calibration processing, a random speckle pattern is projected onto the calibration board with different orientations to establish the correspondences between projector images and camera images. Thereby, dataset for projector calibration are generated. Then the projector can be calibrated using a well-established camera calibration algorithm. The experiment results confirm that the proposed method is accurate and reliable for projector calibration.

Quantum Foundations of Quantum Information

NASA Astrophysics Data System (ADS)

Griffiths, Robert

2009-03-01

The main foundational issue for quantum information is: What is quantum information about? What does it refer to? Classical information typically refers to physical properties, and since classical is a subset of quantum information (assuming the world is quantum mechanical), quantum information should--and, it will be argued, does--refer to quantum physical properties represented by projectors on appropriate subspaces of a quantum Hilbert space. All sorts of microscopic and macroscopic properties, not just measurement outcomes, can be represented in this way, and are thus a proper subject of quantum information. The Stern-Gerlach experiment illustrates this. When properties are compatible, which is to say their projectors commute, Shannon's classical information theory based on statistical correlations extends without difficulty or change to the quantum case. When projectors do not commute, giving rise to characteristic quantum effects, a foundation for the subject can still be constructed by replacing the ``measurement and wave-function collapse'' found in textbooks--an efficient calculational tool, but one giving rise to numerous conceptual difficulties--with a fully consistent and paradox free stochastic formulation of standard quantum mechanics. This formulation is particularly helpful in that it contains no nonlocal superluminal influences; the reason the latter carry no information is that they do not exist.

Design principles for wave plate metasurfaces using plasmonic L-shaped nanoantennas

NASA Astrophysics Data System (ADS)

Tahir, Asad A.; Schulz, Sebastian A.; De Leon, Israel; Boyd, Robert W.

2017-03-01

Plasmonic L-shaped antennas are an important building block of metasurfaces and have been used to fabricate ultra-thin wave plates. In this work we present principles that can be used to design wave plates at a wavelength of choice and for diverse application requirements using arrays of L-shaped plasmonic antennas. We derive these design principles by studying the behavior of the vast parameter space of these antenna arrays. We show that there are two distinct regimes: a weak inter-particle coupling and a strong inter-particle coupling regime. We describe the behavior of the antenna array in each regime with regards to wave plate functionality, without resorting to approximate theoretical models. Our work is the first to explain these design principles and serves as a guide for designing wave plates for specific application requirements using plasmonic L-shaped antenna arrays.

Theoretical calculation of electron-positron momentum density in YBa 2Cu 3O 7-δ

NASA Astrophysics Data System (ADS)

Massidda, S.

1990-07-01

We present calculations of the electron-positron momentum density for the high- Tc superconductor YBa 2Cu 3O 7-δ for δ=0 and for the insulating parent compound YBa 2Cu 3O 6, based on first-principle electronic structure calculations performed within the local density approximation (LDA) using the full potential linearized augmented plane wave (FLAPW) method. Our results indicate a small overlap of the positron wave function with the CuO 2 plane electrons and, as a consequence, relatively small signals due to the related Fermi surfaces. By contrast, the present calculations show, after the folding of Umklapp terms according to Lock, Crisp and West, clear Fermi surface breaks arising from the Cu-O chain bands. No general agreement with existing experiments allows a clear definition of Fermi surface structures in the latter. A comparison of the calculated momentum with the experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) recently measured in Geneva shows an overall agreement for the insulating compound, despite the spurious LDA metallic state, and possibly suggests the importance of O vacancies in experiments performed on non-stoichiometric YBa 2Cu 3O 7-δ samples.

Autocalibration of multiprojector CAVE-like immersive environments.

PubMed

Sajadi, Behzad; Majumder, Aditi

2012-03-01

In this paper, we present the first method for the geometric autocalibration of multiple projectors on a set of CAVE-like immersive display surfaces including truncated domes and 4 or 5-wall CAVEs (three side walls, floor, and/or ceiling). All such surfaces can be categorized as swept surfaces and multiple projectors can be registered on them using a single uncalibrated camera without using any physical markers on the surface. Our method can also handle nonlinear distortion in the projectors, common in compact setups where a short throw lens is mounted on each projector. Further, when the whole swept surface is not visible from a single camera view, we can register the projectors using multiple pan and tilted views of the same camera. Thus, our method scales well with different size and resolution of the display. Since we recover the 3D shape of the display, we can achieve registration that is correct from any arbitrary viewpoint appropriate for head-tracked single-user virtual reality systems. We can also achieve wallpapered registration, more appropriate for multiuser collaborative explorations. Though much more immersive than common surfaces like planes and cylinders, general swept surfaces are used today only for niche display environments. Even the more popular 4 or 5-wall CAVE is treated as a piecewise planar surface for calibration purposes and hence projectors are not allowed to be overlapped across the corners. Our method opens up the possibility of using such swept surfaces to create more immersive VR systems without compromising the simplicity of having a completely automatic calibration technique. Such calibration allows completely arbitrary positioning of the projectors in a 5-wall CAVE, without respecting the corners.

Visual Simulation The Old Way

NASA Astrophysics Data System (ADS)

Gomes, Gary G.

1986-05-01

A cost effective and supportable color visual system has been developed to provide the necessary visual cues to United States Air Force B-52 bomber pilots training to become proficient at the task of inflight refueling. This camera model visual system approach is not suitable for all simulation applications, but provides a cost effective alternative to digital image generation systems when high fidelity of a single movable object is required. The system consists of a three axis gimballed KC-l35 tanker model, a range carriage mounted color augmented monochrome television camera, interface electronics, a color light valve projector and an infinity optics display system.

fVisiOn: glasses-free tabletop 3D display to provide virtual 3D media naturally alongside real media

NASA Astrophysics Data System (ADS)

Yoshida, Shunsuke

2012-06-01

A novel glasses-free tabletop 3D display, named fVisiOn, floats virtual 3D objects on an empty, flat, tabletop surface and enables multiple viewers to observe raised 3D images from any angle at 360° Our glasses-free 3D image reproduction method employs a combination of an optical device and an array of projectors and produces continuous horizontal parallax in the direction of a circular path located above the table. The optical device shapes a hollow cone and works as an anisotropic diffuser. The circularly arranged projectors cast numerous rays into the optical device. Each ray represents a particular ray that passes a corresponding point on a virtual object's surface and orients toward a viewing area around the table. At any viewpoint on the ring-shaped viewing area, both eyes collect fractional images from different projectors, and all the viewers around the table can perceive the scene as 3D from their perspectives because the images include binocular disparity. The entire principle is installed beneath the table, so the tabletop area remains clear. No ordinary tabletop activities are disturbed. Many people can naturally share the 3D images displayed together with real objects on the table. In our latest prototype, we employed a handmade optical device and an array of over 100 tiny projectors. This configuration reproduces static and animated 3D scenes for a 130° viewing area and allows 5-cm-tall virtual characters to play soccer and dance on the table.

Failure of the Hume-Rothery stabilization mechanism in the Ag(5)Li(8) gamma-brass studied by first-principles FLAPW electronic structure calculations.

PubMed

Mizutani, U; Asahi, R; Sato, H; Noritake, T; Takeuchi, T

2008-07-09

The first-principles FLAPW (full potential linearized augmented plane wave) electronic structure calculations were performed for the Ag(5)Li(8) gamma-brass, which contains 52 atoms in a unit cell and has been known for many years as one of the most structurally complex alloy phases. The calculations were also made for its neighboring phase AgLi B2 compound. The main objective in the present work is to examine if the Ag(5)Li(8) gamma-brass is stabilized at the particular electrons per atom ratio e/a = 21/13 in the same way as some other gamma-brasses like Cu(5)Zn(8) and Cu(9)Al(4), obeying the Hume-Rothery electron concentration rule. For this purpose, the e/a value for the Ag(5)Li(8) gamma-brass as well as the AgLi B2 compound was first determined by means of the FLAPW-Fourier method we have developed. It proved that both the gamma-brass and the B2 compound possess an e/a value equal to unity instead of 21/13. Moreover, we could demonstrate why the Hume-Rothery stabilization mechanism fails for the Ag(5)Li(8) gamma-brass and proposed a new stability mechanism, in which the unique gamma-brass structure can effectively lower the band-structure energy by forming heavily populated bonding states near the bottom of the Ag-4d band.

Enhanced vibronic interaction caused by local lattice symmetry lowering in the (Fe, Mg)As2 ternary system

NASA Astrophysics Data System (ADS)

Pishtshev, A.; Rubin, P.

2018-04-01

By means of periodic density functional theory (DFT) electronic structure calculations, we investigate iron-site doping effects in a structural model of bulk FeAs2. Simulations performed within the projector augmented-wave method-Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) functional scheme reveal that the impacts of the two stoichiometric substitutions Fe → Mg and Fe → Ni are radically different with respect to the structural and electronic behavior of the dopants. In particular, unlike the Ni dopant, the Mg dopant incorporated in FeAs2 occupies a noncentral equilibrium position characterized by an off-center displacement from the reference higher-symmetry position. Analysis of the respective electron and vibrational factors allows us to explain this result in terms of the local pseudo Jahn-Teller effect (pJTE). On the basis of DFT calculations, we deduce which electron orbitals and lattice vibrational modes are appropriate for promoting the local instability at the origin of the pJTE. Quantitative evaluations of the pJTE parameters performed within the polyatomic formalism of an effective tight-binding model show that it is just the enhanced vibronic interaction in the Mg-[FeAs6] cluster that is responsible for the local lattice symmetry breaking.

On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR.

PubMed

Ferreira, Ary R; Rino, José P

2017-08-24

Solid-state nuclear magnetic resonance (ssNMR) experimental 27 Al metallic shifts reported in the literature for bulk metallic glasses (BMGs) were revisited in the light of state-of-the-art atomistic simulations. In a consistent way, the Gauge-Including Projector Augmented-Wave (GIPAW) method was applied in conjunction with classical molecular dynamics (CMD). A series of Zr-Cu-Al alloys with low Al concentrations were selected as case study systems, for which realistic CMD derived structural models were used for a short- and medium-range order mining. That initial procedure allowed the detection of trends describing changes on the microstructure of the material upon Al alloying, which in turn were used to guide GIPAW calculations with a set of abstract systems in the context of ssNMR. With essential precision and accuracy, the ab initio simulations also yielded valuable trends from the electronic structure point of view, which enabled an overview of the bonding nature of Al-centered clusters as well as its influence on the experimental ssNMR outcomes. The approach described in this work might promote the use of ssNMR spectroscopy in research on glassy metals. Moreover, the results presented demonstrate the possibility to expand the applications of this technique, with deeper insight into nuclear interactions and less speculative assignments.

Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt.

PubMed

Ohkubo, Takahiro; Tsuchida, Eiji; Takahashi, Takafumi; Iwadate, Yasuhiko

2016-04-14

The atomic structure of a molten 0.3Li2O-0.7B2O3 glass at 1250 K was investigated using ab initio molecular dynamics (AIMD) simulations. The gauge including projector augmented wave (GIPAW) method was then employed for computing the chemical shift and quadrupolar coupling constant of (11)B, (17)O, and (7)Li from 764 AIMD derived structures. The chemical shift and quadrupolar coupling constant distributions were directly estimated from the dynamical structure of the molten glass. (11)B NMR parameters of well-known structural units such as the three-coordinated ring, nonring, and four-coordinated tetrahedron were found to be in good agreement with the experimental results. In this study, more detailed classification of B units was presented based on the number of O species bonded to the B atoms. This highlights the limitations of (11)B NMR sensitivity for resolving (11)B local environment using the experimentally obtained spectra only. The (17)O NMR parameter distributions can theoretically resolve the bridging and nonbridging O atoms with different structural units such as nonring, single boroxol ring, and double boroxol ring. Slight but clear differences in the number of bridging O atoms surrounding Li that have not been reported experimentally were observed in the theoretically obtained (7)Li NMR parameters.

Fragment-based {sup 13}C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

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

Hartman, Joshua D.; Beran, Gregory J. O., E-mail: gregory.beran@ucr.edu; Monaco, Stephen

2015-09-14

We assess the quality of fragment-based ab initio isotropic {sup 13}C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic {sup 13}C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readilymore » in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.« less

Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional

NASA Astrophysics Data System (ADS)

Shahi, Chandra; Sun, Jianwei; Perdew, John P.

2018-03-01

Most of the group IV, III-V, and II-VI compounds crystallize in semiconductor structures under ambient conditions. Upon application of pressure, they undergo structural phase transitions to more closely packed structures, sometimes metallic phases. We have performed density functional calculations using projector augmented wave (PAW) pseudopotentials to determine the transition pressures for these transitions within the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA. LDA underestimates the transition pressure for most of the studied materials. PBE under- or overestimates in many cases. SCAN typically corrects the errors of LDA and PBE for the transition pressure. The accuracy of SCAN is comparable to that of computationally expensive methods like the hybrid functional HSE06, the random phase approximation (RPA), and quantum Monte Carlo (QMC), in cases where calculations with these methods have been reported, but at a more modest computational cost. The improvement from LDA to PBE to SCAN is especially clearcut and dramatic for covalent semiconductor-metal transitions, as for Si and Ge, where it reflects the increasing relative stabilization of the covalent semiconducting phases under increasing functional sophistication.

Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

NASA Astrophysics Data System (ADS)

Benlamari, S.; Bendjeddou, H.; Boulechfar, R.; Amara Korba, S.; Meradji, H.; Ahmed, R.; Ghemid, S.; Khenata, R.; Omran, S. Bin

2018-03-01

A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange–correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew–Wang (PW) and the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) are used. The three independent elastic constants (C 11, C 12, and C 44) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a 0), bulk modulus (B 0), and its pressure derivative ({B}0^{\\prime }) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

Probing ionization potential, electron affinity and self-energy effect on the spectral shape and exciton binding energy of quantum liquid water with self-consistent many-body perturbation theory and the Bethe-Salpeter equation.

PubMed

Ziaei, Vafa; Bredow, Thomas

2018-05-31

An accurate theoretical prediction of ionization potential (IP) and electron affinity (EA) is key in understanding complex photochemical processes in aqueous environments. There have been numerous efforts in literature to accurately predict IP and EA of liquid water, however with often conflicting results depending on the level of theory and the underlying water structures. In a recent study based on hybrid-non-self-consistent many-body perturbation theory (MBPT) Gaiduk et al (2018 Nat. Commun. 9 247) predicted an IP of 10.2 eV and EA of 0.2 eV, resulting in an electronic band gap (i.e. electronic gap (IP-EA) as measured by photoelectron spectroscopy) of about 10 eV, redefining the widely cited experimental gap of 8.7 eV in literature. In the present work, we show that GW self-consistency and an implicit vertex correction in MBPT considerably affect recently reported EA values by Gaiduk et al (2018 Nat. Commun. 9 247) by about 1 eV. Furthermore, the choice of pseudo-potential is critical for an accurate determination of the absolute band positions. Consequently, the self-consistent GW approach with an implicit vertex correction based on projector augmented wave (PAW) method on top of quantum water structures predicts an IP of 10.2, an EA of 1.1, a fundamental gap of 9.1 eV and an exciton binding (Eb) energy of 0.9 eV for the first absorption band of liquid water via the Bethe-Salpeter equation (BSE). Only within such a self-consistent approach a simultanously accurate prediction of IP, EA, Eg, Eb is possible.

Probing ionization potential, electron affinity and self-energy effect on the spectral shape and exciton binding energy of quantum liquid water with self-consistent many-body perturbation theory and the Bethe–Salpeter equation

NASA Astrophysics Data System (ADS)

Ziaei, Vafa; Bredow, Thomas

2018-05-01

An accurate theoretical prediction of ionization potential (IP) and electron affinity (EA) is key in understanding complex photochemical processes in aqueous environments. There have been numerous efforts in literature to accurately predict IP and EA of liquid water, however with often conflicting results depending on the level of theory and the underlying water structures. In a recent study based on hybrid-non-self-consistent many-body perturbation theory (MBPT) Gaiduk et al (2018 Nat. Commun. 9 247) predicted an IP of 10.2 eV and EA of 0.2 eV, resulting in an electronic band gap (i.e. electronic gap (IP-EA) as measured by photoelectron spectroscopy) of about 10 eV, redefining the widely cited experimental gap of 8.7 eV in literature. In the present work, we show that GW self-consistency and an implicit vertex correction in MBPT considerably affect recently reported EA values by Gaiduk et al (2018 Nat. Commun. 9 247) by about 1 eV. Furthermore, the choice of pseudo-potential is critical for an accurate determination of the absolute band positions. Consequently, the self-consistent GW approach with an implicit vertex correction based on projector augmented wave (PAW) method on top of quantum water structures predicts an IP of 10.2, an EA of 1.1, a fundamental gap of 9.1 eV and an exciton binding (Eb) energy of 0.9 eV for the first absorption band of liquid water via the Bethe–Salpeter equation (BSE). Only within such a self-consistent approach a simultanously accurate prediction of IP, EA, Eg, Eb is possible.

87Sr solid-state NMR as a structurally sensitive tool for the investigation of materials: antiosteoporotic pharmaceuticals and bioactive glasses.

PubMed

Bonhomme, Christian; Gervais, Christel; Folliet, Nicolas; Pourpoint, Frédérique; Diogo, Cristina Coelho; Lao, Jonathan; Jallot, Edouard; Lacroix, Joséphine; Nedelec, Jean-Marie; Iuga, Dinu; Hanna, John V; Smith, Mark E; Xiang, Ye; Du, Jincheng; Laurencin, Danielle

2012-08-01

Strontium is an element of fundamental importance in biomedical science. Indeed, it has been demonstrated that Sr(2+) ions can promote bone growth and inhibit bone resorption. Thus, the oral administration of Sr-containing medications has been used clinically to prevent osteoporosis, and Sr-containing biomaterials have been developed for implant and tissue engineering applications. The bioavailability of strontium metal cations in the body and their kinetics of release from materials will depend on their local environment. It is thus crucial to be able to characterize, in detail, strontium environments in disordered phases such as bioactive glasses, to understand their structure and rationalize their properties. In this paper, we demonstrate that (87)Sr NMR spectroscopy can serve as a valuable tool of investigation. First, the implementation of high-sensitivity (87)Sr solid-state NMR experiments is presented using (87)Sr-labeled strontium malonate (with DFS (double field sweep), QCPMG (quadrupolar Carr-Purcell-Meiboom-Gill), and WURST (wideband, uniform rate, and smooth truncation) excitation). Then, it is shown that GIPAW DFT (gauge including projector augmented wave density functional theory) calculations can accurately compute (87)Sr NMR parameters. Last and most importantly, (87)Sr NMR is used for the study of a (Ca,Sr)-silicate bioactive glass of limited Sr content (only ~9 wt %). The spectrum is interpreted using structural models of the glass, which are generated through molecular dynamics (MD) simulations and relaxed by DFT, before performing GIPAW calculations of (87)Sr NMR parameters. Finally, changes in the (87)Sr NMR spectrum after immersion of the glass in simulated body fluid (SBF) are reported and discussed.

Synthesis and characterization of crystalline structures based on phenylboronate ligands bound to alkaline earth cations.

PubMed

Reinholdt, Marc; Croissant, Jonas; Di Carlo, Lidia; Granier, Dominique; Gaveau, Philippe; Bégu, Sylvie; Devoisselle, Jean-Marie; Mutin, P Hubert; Smith, Mark E; Bonhomme, Christian; Gervais, Christel; van der Lee, Arie; Laurencin, Danielle

2011-08-15

We describe the preparation of the first crystalline compounds based on arylboronate ligands PhB(OH)(3)(-) coordinated to metal cations: [Ca(PhB(OH)(3))(2)], [Sr(PhB(OH)(3))(2)]·H(2)O, and [Ba(PhB(OH)(3))(2)]. The calcium and strontium structures were solved using powder and single-crystal X-ray diffraction, respectively. In both cases, the structures are composed of chains of cations connected through phenylboronate ligands, which interact one with each other to form a 2D lamellar structure. The temperature and pH conditions necessary for the formation of phase-pure compounds were investigated: changes in temperature were found to mainly affect the morphology of the crystallites, whereas strong variations in pH were found to affect the formation of pure phases. All three compounds were characterized using a wide range of analytical techniques (TGA, IR, Raman, XRD, and high resolution (1)H, (11)B, and (13)C solid-state NMR), and the different coordination modes of phenylboronate ligands were analyzed. Two different kinds of hydroxyl groups were identified in the structures: those involved in hydrogen bonds, and those that are effectively "free" and not involved in hydrogen bonds of any significant strength. To position precisely the OH protons within the structures, an NMR-crystallography approach was used: the comparison of experimental and calculated NMR parameters (determined using the Gauge Including Projector Augmented Wave method, GIPAW) allowed the most accurate positions to be identified. In the case of the calcium compound, it was found that it is the (43)Ca NMR data that are critical to help identify the best model of the structure. © 2011 American Chemical Society

Tiny Devices Project Sharp, Colorful Images

NASA Technical Reports Server (NTRS)

2009-01-01

Displaytech Inc., based in Longmont, Colorado and recently acquired by Micron Technology Inc. of Boise, Idaho, first received a Small Business Innovation Research contract in 1993 from Johnson Space Center to develop tiny, electronic, color displays, called microdisplays. Displaytech has since sold over 20 million microdisplays and was ranked one of the fastest growing technology companies by Deloitte and Touche in 2005. Customers currently incorporate the microdisplays in tiny pico-projectors, which weigh only a few ounces and attach to media players, cell phones, and other devices. The projectors can convert a digital image from the typical postage stamp size into a bright, clear, four-foot projection. The company believes sales of this type of pico-projector may exceed $1.1 billion within 5 years.

Demonstrating Biological Principles Efficiently and Effectively: The Overhead Is More than Just a Lighted Chalkboard

ERIC Educational Resources Information Center

Barden-Gabbei, Laura M.

2006-01-01

The overhead projector is an excellent tool for teachers at both the high school and college level. Teachers often use it to display class notes as they monitor students' actions and reactions to the concepts being presented and discussed, to display diagrams and figures too complex to draw on the chalkboard, and more recently to display computer…

Three-dimensional optical reconstruction of vocal fold kinematics using high-speed video with a laser projection system

PubMed Central

Luegmair, Georg; Mehta, Daryush D.; Kobler, James B.; Döllinger, Michael

2015-01-01

Vocal fold kinematics and its interaction with aerodynamic characteristics play a primary role in acoustic sound production of the human voice. Investigating the temporal details of these kinematics using high-speed videoendoscopic imaging techniques has proven challenging in part due to the limitations of quantifying complex vocal fold vibratory behavior using only two spatial dimensions. Thus, we propose an optical method of reconstructing the superior vocal fold surface in three spatial dimensions using a high-speed video camera and laser projection system. Using stereo-triangulation principles, we extend the camera-laser projector method and present an efficient image processing workflow to generate the three-dimensional vocal fold surfaces during phonation captured at 4000 frames per second. Initial results are provided for airflow-driven vibration of an ex vivo vocal fold model in which at least 75% of visible laser points contributed to the reconstructed surface. The method captures the vertical motion of the vocal folds at a high accuracy to allow for the computation of three-dimensional mucosal wave features such as vibratory amplitude, velocity, and asymmetry. PMID:26087485

History of shock wave lithotripsy

NASA Astrophysics Data System (ADS)

Delius, Michael

2000-07-01

The first reports on the fragmentation of human calculi with ultrasound appeared in the fifties. Initial positive results with an extracorporeal approach with continuous wave ultrasound could, however, not be reproduced. A more promising result was found by generating the acoustic energy either in pulsed or continuous form directly at the stone surface. The method was applied clinically with success. Extracorporeal shock-wave generators unite the principle of using single ultrasonic pulses with the principle of generating the acoustic energy outside the body and focusing it through the skin and body wall onto the stone. Häusler and Kiefer reported the first successful contact-free kidney stone destruction by shock waves. They had put the stone in a water filled cylinder and generated a shock wave with a high speed water drop which was fired onto the water surface. To apply the new principle in medicine, both Häusler and Hoff's group at Dornier company constructed different shock wave generators for the stone destruction; the former used a torus-shaped reflector around an explosion wire, the latter the electrode-ellipsoid system. The former required open surgery to access the kidney stone, the latter did not. It was introduced into clinical practice after a series of experiments in Munich.

Coexistence of wave propagation and oscillation in the photosensitive Belousov-Zhabotinsky reaction on a circular route.

PubMed

Nakata, Satoshi; Morishima, Sayaka; Ichino, Takatoshi; Kitahata, Hiroyuki

2006-12-21

The photosensitive Belousov-Zhabotinsky (BZ) reaction was investigated on a circular ring, which was drawn using computer software and then projected on a film soaked with BZ solution using a liquid-crystal projector. Under the initial conditions, a chemical wave propagated with a constant velocity on the black ring under a bright background. When the background was rapidly changed to dark, coexistence of the oscillation on part of the ring and propagation of the chemical wave on the other part was observed. These experimental results are discussed in relation to the nature of the photosensitive BZ reaction and theoretically reproduced based on a reaction-diffusion system using the modified Oregonator model.

Hyper thin 3D edge measurement of honeycomb core structures based on the triangular camera-projector layout & phase-based stereo matching.

PubMed

Jiang, Hongzhi; Zhao, Huijie; Li, Xudong; Quan, Chenggen

2016-03-07

We propose a novel hyper thin 3D edge measurement technique to measure the profile of 3D outer envelope of honeycomb core structures. The width of the edges of the honeycomb core is less than 0.1 mm. We introduce a triangular layout design consisting of two cameras and one projector to measure hyper thin 3D edges and eliminate data interference from the walls. A phase-shifting algorithm and the multi-frequency heterodyne phase-unwrapping principle are applied for phase retrievals on edges. A new stereo matching method based on phase mapping and epipolar constraint is presented to solve correspondence searching on the edges and remove false matches resulting in 3D outliers. Experimental results demonstrate the effectiveness of the proposed method for measuring the 3D profile of honeycomb core structures.

Detonation wave augmentation of gas turbines

NASA Technical Reports Server (NTRS)

Wortman, A.

1984-01-01

The results of a feasibility study that examined the effects of using detonation waves to augment the performance of gas turbines are reported. The central ideas were to reduce compressor requirements and to maintain high performance in jet engines. Gasdynamic equations were used to model the flows associated with shock waves generated by the detonation of fuel in detonator tubes. Shock wave attenuation to the level of Mach waves was found possible, thus eliminating interference with the compressor and the necessity of valves and seals. A preliminary parametric study of the performance of a compressor working at a 4:1 ratio in a conceptual design of a detonation wave augmented jet engine in subsonic flight indicated a clear superiority over conventional designs in terms of fuel efficiency and thrust.

Optical system for object detection and delineation in space

NASA Astrophysics Data System (ADS)

Handelman, Amir; Shwartz, Shoam; Donitza, Liad; Chaplanov, Loran

2018-01-01

Object recognition and delineation is an important task in many environments, such as in crime scenes and operating rooms. Marking evidence or surgical tools and attracting the attention of the surrounding staff to the marked objects can affect people's lives. We present an optical system comprising a camera, computer, and small laser projector that can detect and delineate objects in the environment. To prove the optical system's concept, we show that it can operate in a hypothetical crime scene in which a pistol is present and automatically recognize and segment it by various computer-vision algorithms. Based on such segmentation, the laser projector illuminates the actual boundaries of the pistol and thus allows the persons in the scene to comfortably locate and measure the pistol without holding any intermediator device, such as an augmented reality handheld device, glasses, or screens. Using additional optical devices, such as diffraction grating and a cylinder lens, the pistol size can be estimated. The exact location of the pistol in space remains static, even after its removal. Our optical system can be fixed or dynamically moved, making it suitable for various applications that require marking of objects in space.

Comparative analysis of local spin definitions.

PubMed

Herrmann, Carmen; Reiher, Markus; Hess, Bernd A

2005-01-15

This work provides a survey of the definition of electron spin as a local property and its dependence on several parameters in actual calculations. We analyze one-determinant wave functions constructed from Hartree-Fock and, in particular, from Kohn-Sham orbitals within the collinear approach to electron spin. The scalar total spin operators S2 and Sz are partitioned by projection operators, as introduced by Clark and Davidson, in order to obtain local spin operators SASB and SzA, respectively. To complement the work of Davidson and co-workers, we analyze some features of local spins which have not yet been discussed in sufficient depth. The dependence of local spin on the choice of basis set, density functional, and projector is studied. We also discuss the results of Sz partitioning and show that SzA values depend less on these parameters than SASB values. Furthermore, we demonstrate that for small organic test molecules, a partitioning of Sz with preorthogonalized Lowdin projectors yields nearly the same results as one obtains using atoms-in-molecules projectors. In addition, the physical significance of nonzero SASB values for closed-shell molecules is investigated. It is shown that due to this problem, SASB values are useful for calculations of relative spin values, but not for absolute local spins, where SzA values appear to be better suited.

Application of LC and LCoS in Multispectral Polarized Scene Projector (MPSP)

NASA Astrophysics Data System (ADS)

Yu, Haiping; Guo, Lei; Wang, Shenggang; Lippert, Jack; Li, Le

2017-02-01

A Multispectral Polarized Scene Projector (MPSP) had been developed in the short-wave infrared (SWIR) regime for the test & evaluation (T&E) of spectro-polarimetric imaging sensors. This MPSP generates multispectral and hyperspectral video images (up to 200 Hz) with 512×512 spatial resolution with active spatial, spectral, and polarization modulation with controlled bandwidth. It projects input SWIR radiant intensity scenes from stored memory with user selectable wavelength and bandwidth, as well as polarization states (six different states) controllable on a pixel level. The spectral contents are implemented by a tunable filter with variable bandpass built based on liquid crystal (LC) material, together with one passive visible and one passive SWIR cholesteric liquid crystal (CLC) notch filters, and one switchable CLC notch filter. The core of the MPSP hardware is the liquid-crystal-on-silicon (LCoS) spatial light modulators (SLMs) for intensity control and polarization modulation.

Segmented Separable Footprint Projector for Digital Breast Tomosynthesis and Its application for Subpixel Reconstruction

PubMed Central

Zheng, Jiabei; Fessler, Jeffrey A; Chan, Heang-Ping

2017-01-01

Purpose Digital forward and back projectors play a significant role in iterative image reconstruction. The accuracy of the projector affects the quality of the reconstructed images. Digital breast tomosynthesis (DBT) often uses the ray-tracing (RT) projector that ignores finite detector element size. This paper proposes a modified version of the separable footprint (SF) projector, called the segmented separable footprint (SG) projector, that calculates efficiently the Radon transform mean value over each detector element. The SG projector is specifically designed for DBT reconstruction because of the large height-to-width ratio of the voxels generally used in DBT. This study evaluates the effectiveness of the SG projector in reducing projection error and improving DBT reconstruction quality. Methods We quantitatively compared the projection error of the RT and the SG projector at different locations and their performance in regular and subpixel DBT reconstruction. Subpixel reconstructions used finer voxels in the imaged volume than the detector pixel size. Subpixel reconstruction with RT projector uses interpolated projection views as input to provide adequate coverage of the finer voxel grid with the traced rays. Subpixel reconstruction with the SG projector, however, uses the measured projection views without interpolation. We simulated DBT projections of a test phantom using CatSim (GE Global Research, Niskayuna, NY) under idealized imaging conditions without noise and blur, to analyze the effects of the projectors and subpixel reconstruction without other image degrading factors. The phantom contained an array of horizontal and vertical line pair patterns (1 to 9.5 line pairs/mm) and pairs of closely spaced spheres (diameters 0.053 to 0.5 mm) embedded at the mid-plane of a 5-cm-thick breast-tissue-equivalent uniform volume. The images were reconstructed with regular simultaneous algebraic reconstruction technique (SART) and subpixel SART using different projectors. The resolution and contrast of the test objects in the reconstructed images and the computation times were compared under different reconstruction conditions. Results The SG projector reduced the projector error by 1 to 2 orders of magnitude at most locations. In the worst case, the SG projector still reduced the projection error by about 50%. In the DBT reconstructed slices parallel to the detector plane, the SG projector not only increased the contrast of the line pairs and spheres, but also produced more smooth and continuous reconstructed images whereas the discrete and sparse nature of the RT projector caused artifacts appearing as patterned noise. For subpixel reconstruction, the SG projector significantly increased object contrast and computation speed, especially for high subpixel ratios, compared with the RT projector implemented with accelerated Siddon’s algorithm. The difference in the depth resolution among the projectors is negligible under the conditions studied. Our results also demonstrated that subpixel reconstruction can improve the spatial resolution of the reconstructed images, and can exceed the Nyquist limit of the detector under some conditions. Conclusions The SG projector was more accurate and faster than the RT projector. The SG projector also substantially reduced computation time and improved the image quality for the tomosynthesized images with and without subpixel reconstruction. PMID:28058719

Fringe-shifting single-projector moiré topography application for cotyle implantate abrasion measurement

NASA Astrophysics Data System (ADS)

Rössler, Tomáš; Hrabovský, Miroslav; Pluháček, František

2005-08-01

The cotyle implantate is abraded in the body of patient and its shape changes. Information about the magnitude of abrasion is contained in the result contour map of the implantate. The locations and dimensions of abraded areas can be computed from the contours deformation. The method called the single-projector moire topography was used for the contour lines determination. The theoretical description of method is given at first. The design of the experimental set-up follows. The light grating projector was developed to realize the periodic structure on the measured surface. The method of fringe-shifting was carried out to increase the data quantity. The description of digital processing applied to the moire grating images is introduced at the end together with the examples of processed images.

Three-dimensional sensor system using multistripe laser and stereo camera for environment recognition of mobile robots

NASA Astrophysics Data System (ADS)

Kim, Min Young; Cho, Hyung Suck; Kim, Jae H.

2002-10-01

In recent years, intelligent autonomous mobile robots have drawn tremendous interests as service robots for serving human or industrial robots for replacing human. To carry out the task, robots must be able to sense and recognize 3D space that they live or work. In this paper, we deal with the topic related to 3D sensing system for the environment recognition of mobile robots. For this, the structured lighting is basically utilized for a 3D visual sensor system because of the robustness on the nature of the navigation environment and the easy extraction of feature information of interest. The proposed sensing system is classified into a trinocular vision system, which is composed of the flexible multi-stripe laser projector, and two cameras. The principle of extracting the 3D information is based on the optical triangulation method. With modeling the projector as another camera and using the epipolar constraints which the whole cameras makes, the point-to-point correspondence between the line feature points in each image is established. In this work, the principle of this sensor is described in detail, and a series of experimental tests is performed to show the simplicity and efficiency and accuracy of this sensor system for 3D the environment sensing and recognition.

Augmented reality and dynamic infrared thermography for perforator mapping in the anterolateral thigh.

PubMed

Cifuentes, Ignacio Javier; Dagnino, Bruno Leonardo; Salisbury, María Carolina; Perez, María Eliana; Ortega, Claudia; Maldonado, Daniela

2018-05-01

Dynamic infrared thermography (DIRT) has been used for the preoperative mapping of cutaneous perforators. This technique has shown a positive correlation with intraoperative findings. Our aim was to evaluate the accuracy of perforator mapping with DIRT and augmented reality using a portable projector. For this purpose, three volunteers had both of their anterolateral thighs assessed for the presence and location of cutaneous perforators using DIRT. The obtained image of these "hotspots" was projected back onto the thigh and the presence of Doppler signals within a 10-cm diameter from the midpoint between the lateral patella and the anterior superior iliac spine was assessed using a handheld Doppler device. Hotspots were identified in all six anterolateral thighs and were successfully projected onto the skin. The median number of perforators identified within the area of interest was 5 (range, 3-8) and the median time needed to identify them was 3.5 minutes (range, 3.3-4.0 minutes). Every hotspot was correlated to a Doppler sound signal. In conclusion, augmented reality can be a reliable method for transferring the location of perforators identified by DIRT onto the thigh, facilitating its assessment and yielding a reliable map of potential perforators for flap raising.

Design of a single projector multiview 3D display system

NASA Astrophysics Data System (ADS)

Geng, Jason

2014-03-01

Multiview three-dimensional (3D) display is able to provide horizontal parallax to viewers with high-resolution and fullcolor images being presented to each view. Most multiview 3D display systems are designed and implemented using multiple projectors, each generating images for one view. Although this multi-projector design strategy is conceptually straightforward, implementation of such multi-projector design often leads to a very expensive system and complicated calibration procedures. Even for a multiview system with a moderate number of projectors (e.g., 32 or 64 projectors), the cost of a multi-projector 3D display system may become prohibitive due to the cost and complexity of integrating multiple projectors. In this article, we describe an optical design technique for a class of multiview 3D display systems that use only a single projector. In this single projector multiview (SPM) system design, multiple views for the 3D display are generated in a time-multiplex fashion by the single high speed projector with specially designed optical components, a scanning mirror, and a reflective mirror array. Images of all views are generated sequentially and projected via the specially design optical system from different viewing directions towards a 3D display screen. Therefore, the single projector is able to generate equivalent number of multiview images from multiple viewing directions, thus fulfilling the tasks of multiple projectors. An obvious advantage of the proposed SPM technique is the significant reduction of cost, size, and complexity, especially when the number of views is high. The SPM strategy also alleviates the time-consuming procedures for multi-projector calibration. The design method is flexible and scalable and can accommodate systems with different number of views.

Reappraisal of the corticothalamic and thalamocortical interactions that contribute to the augmenting response in the rat.

PubMed

Mishima, K; Ohta, M

1992-01-01

In urethane-anesthetized rats, low frequency electrical stimulation of the thalamic radiation (TR) evoked an augmenting response in the somatosensory cortex (SCx) which was followed by rhythmic slow waves. The augmenting response mainly consists of the incremental secondary response (II-response). Simultaneously, augmentation also occurs in the ventrobasal nucleus of thalamus (VB) on the late component responses, C- and D-waves, to TR stimulation. The latencies of these augmented responses were shorter for the C-wave and the accompanying unit discharges in the VB relay neurons than for the D-wave and the II-response. We hypothesized that the thalamo-cortico-thalamic reverberating circuit was crucial in generating the augmenting response in the SCx. To test this hypothesis, an attempt was made to block temporarily the corticothalamic glutamatergic transmission by means of microinjections of kynurenate (KYN), an antagonist of glutamate, into the VB with a dose of more than 2 mM. This local procedure blocked all of the augmenting phenomena completely with a full recovery after the duration that depended on the dose of KYN. Besides, in the stage of complete blocking of the II-response to the test TR stimuli, the augmentation was able to be restored by adding a short train of high frequency TR stimuli that mimicked a burst discharge of VB relay neurons. These results in support of the hypothesis would reappraise the functional significance of the reverberating circuit in augmentation that has recently been controversial.

Efficient 3M PBS enhancing miniature projection optics

NASA Astrophysics Data System (ADS)

Yun, Zhisheng; Nevitt, Timothy; Willett, Stephen; Mortenson, Dave; Le, John; McDowell, Erin; Kent, Susan; Wong, Timothy; Beniot, Gilles J.; Ouderkirk, Andrew

2016-09-01

Over the past decade, 3M has developed a number of mobile projectors, with a goal towards providing the world's smallest, most efficient projection systems. Compact size and efficiency are required characteristics for projection systems used in mobile devices and more lately, in augmented reality systems. In this paper we summarize the main generations of 3M light engine optical designs. We present the optical architectures of four light engines, including the rationale behind the illumination designs and the projection systems. In particular, we describe various configurations relating to the 3M polarizing beam splitter (PBS) which is key to enhanced efficiency of the miniature projection systems.

Effect of doping on electronic properties of HgSe

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

Nag, Abhinav, E-mail: abhinavn76@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com

2016-05-23

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% ofmore » electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.« less

Electric-field-induced modification in Dzyaloshinskii-Moriya interaction of Co monolayer on Pt(111)

NASA Astrophysics Data System (ADS)

Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Ono, Teruo; Weinert, Michael

Magnetism induced by an external electric field (E-field) has received much attention as a potential approach for controlling magnetism at the nano-scale with the promise of ultra-low energy power consumption. Here, the E-field-induced modification of the Dzyaloshinskii-Moriya interaction (DMI) for a prototypical transition-metal thin layer of a Co monolayer on Pt(111) is investigated by first-principles calculations by using the full-potential linearized augmented plane wave method that treats spin-spiral structures in an E-field. With inclusion of the spin-orbit coupling (SOC) by the second variational method for commensurate spin-spiral structures, the DMI constants were estimated from an asymmetric contribution in the total energy with respect to the spin-spiral wavevector. The results predicted that the DMI is modified by the E-field, but the change is found to be small compared to that in the exchange interaction (a symmetric contribution in the total energy) by a factor of ten.

Electric-field-induced modification in Curie temperature of Co monolayer on Pt(111)

NASA Astrophysics Data System (ADS)

Nakamura, Kohji; Oba, Mikito; Akiyama, Toru; Ito, Tomonori; Weinert, Michael

2015-03-01

Magnetism induced by an external electric field (E-field) has received much attention as a potential approach for controlling magnetism at the nano-scale with the promise of ultra-low energy power consumption. Here, the E-field-induced modification of the Curie temperature for a prototypical transition-metal thin layer of a Co monolayer on Pt(111) is investigated by first-principles calculations by using the full-potential linearized augmented plane wave method that treats spin-spiral structures in an E-field. An applied E-field modifies the magnon (spin-spiral formation) energies by a few meV, which leads to a modification of the exchange pair interaction parameters within the classical Heisenberg model. With inclusion of the spin-orbit coupling (SOC), the magnetocrystalline anisotropy and the Dzyaloshinskii-Morita interaction are obtained by the second variation SOC method. An E-field-induced modification of the Curie temperature is demonstrated by Monte Carlo simulations, in which a change in the exchange interaction is found to play a key role.

Role of structural relaxations and chemical substitutions on piezoelectric fields and potential lineup in GaN/Al junctions

NASA Astrophysics Data System (ADS)

Picozzi, S.; Profeta, G.; Continenza, A.; Massidda, S.; Freeman, A. J.

2002-04-01

First-principles full-potential linearized augmented plane wave calculations are performed to clarify the role of the interface geometry on piezoelectric fields and potential lineups in [0001] wurtzite and [111]-zincblende GaN/Al junctions. The electric field (polarity and magnitude) is found to be strongly affected by atomic relaxations in the interface region. A procedure is used to evaluate the Schottky-barrier height in the presence of electric fields, showing that their effect is relatively small (a few tenths of an eV). These calculations assess the rectifying behavior of the GaN/Al contact, in agreement with experimental values for the barrier. We disentangle chemical and structural effects on the relevant properties (such as the potential discontinuity and the electric field) by studying unrelaxed ideal nitride/metal systems. Using simple electronegativity arguments, we outline the leading mechanisms that define the values of the electric field and Schottky barrier in these ideal systems. Finally, the transitivity rule is proved to be well satisfied.

On the retrieval efficiency of light storage in an EIT medium

NASA Astrophysics Data System (ADS)

Chough, Young-Tak

2016-08-01

We investigate the retrieval efficiency of light slowed and/or stored in a medium with electromagnetically-induced transparency (an EIT medium) by numerical simulations based on first principles. Starting from the master equation formulation, we derive the full dynamics of the system and then show how the approximations are applied to reduce the number of dynamical equations. While operating the system as an optical "retarder," a "reflector," and a "beam-splitter," we find that the total retrieval efficiency in the case of the "beam-splitter" operation is lower than that in either of the other two operations. Nevertheless, we find that (1) when an appropriate value of detuning is applied between the two counter-propagating " read"-fields, the retrieval efficiency in the latter case can be significantly improved, (2) storing the signal in the form of the atomic spin wave is more advantageous than storing it in the form of a stationary light pulse (SLP), and (3) the retrieval efficiency can be augmented by increasing the strengths of the " read"-fields.

Electronic structure and optical properties of iron based chalcogenide FeX2 (X = S, Se, Te) for photovoltaic applications: a first principle study

NASA Astrophysics Data System (ADS)

Ghosh, Anima; Thangavel, R.

2017-11-01

In present work, the electronic structure and optical properties of the FeX2 (X = S, Se, Te) compounds have been evaluated by the density functional theory based on the scalar-relativistic full potential linear augmented plane wave method via Wien2K. From the total energy calculations, it has been found that all the compounds have direct band nature, which determined by iron 3 d states at valance band edge and anion p dominated at conduction band at Γ-point and the fundamental band gap between the valence band and conduction band are estimated 1.40, 1.02 and 0.88 eV respectively with scissor correction for FeS2, FeSe2 and FeTe2 which are close to the experimental values. The optical properties such as dielectric tensor components and the absorption coefficient of these materials are determined in order to investigate their usefulness in photovoltaic applications.

Freak waves in negative-ion plasmas: an experiment revisited

NASA Astrophysics Data System (ADS)

Kourakis, Ioannis; Elkamash, Ibrahem; Reville, Brian

2016-10-01

Extreme events in the form of rogue waves (freak waves) occur widely in the open sea. These are space- and time-localised excitations, which appear unexpectedly and are characterised by a significant amplitude. Beyond ocean dynamics, the mechanisms underlying rogue wave formation are now being investigated in various physical contexts, including materials science, nonlinear optics and plasma physics, to mention but a few. We have undertaken an investigation, from first principles, of the occurrence of rogue waves associated with the propagation of electrostatic wavepackets in plasmas. Motivated by recent experimental considerations involving freak waves in negative-ion plasmas (NIP), we have addresed the occurrence of freak waves in NIP from first principles. An extended range of plasma parameter values was identified, where freak wave formation is possible, in terms of relevant plasma parameters. Our results extend -and partly contradict- the underlying assumptions in the interpretation of the aforementioned experiment, where a critical plasma configuration was considered and a Gardner equation approach was adopted. This work was supported from CPP/QUB funding. One of us (I. Elkamash) acknowledges financial support by an Egyptian Government fellowship.

Aerial 3D display by use of a 3D-shaped screen with aerial imaging by retro-reflection (AIRR)

NASA Astrophysics Data System (ADS)

Kurokawa, Nao; Ito, Shusei; Yamamoto, Hirotsugu

2017-06-01

The purpose of this paper is to realize an aerial 3D display. We design optical system that employs a projector below a retro-reflector and a 3D-shaped screen. A floating 3D image is formed with aerial imaging by retro-reflection (AIRR). Our proposed system is composed of a 3D-shaped screen, a projector, a quarter-wave retarder, a retro-reflector, and a reflective polarizer. Because AIRR forms aerial images that are plane-symmetric of the light sources regarding the reflective polarizer, the shape of the 3D screen is inverted from a desired aerial 3D image. In order to expand viewing angle, the 3D-shaped screen is surrounded by a retro-reflector. In order to separate the aerial image from reflected lights on the retro- reflector surface, the retro-reflector is tilted by 30 degrees. A projector is located below the retro-reflector at the same height of the 3D-shaped screen. The optical axis of the projector is orthogonal to the 3D-shaped screen. Scattered light on the 3D-shaped screen forms the aerial 3D image. In order to demonstrate the proposed optical design, a corner-cube-shaped screen is used for the 3D-shaped screen. Thus, the aerial 3D image is a cube that is floating above the reflective polarizer. For example, an aerial green cube is formed by projecting a calculated image on the 3D-shaped screen. The green cube image is digitally inverted in depth by our developed software. Thus, we have succeeded in forming aerial 3D image with our designed optical system.

Uniqueness of thermodynamic projector and kinetic basis of molecular individualism

NASA Astrophysics Data System (ADS)

Gorban, Alexander N.; Karlin, Iliya V.

2004-05-01

Three results are presented: First, we solve the problem of persistence of dissipation for reduction of kinetic models. Kinetic equations with thermodynamic Lyapunov functions are studied. Uniqueness of the thermodynamic projector is proven: There exists only one projector which transforms any vector field equipped with the given Lyapunov function into a vector field with the same Lyapunov function for a given anzatz manifold which is not tangent to the Lyapunov function levels. Second, we use the thermodynamic projector for developing the short memory approximation and coarse-graining for general nonlinear dynamic systems. We prove that in this approximation the entropy production increases. ( The theorem about entropy overproduction.) In example, we apply the thermodynamic projector to derive the equations of reduced kinetics for the Fokker-Planck equation. A new class of closures is developed, the kinetic multipeak polyhedra. Distributions of this type are expected in kinetic models with multidimensional instability as universally as the Gaussian distribution appears for stable systems. The number of possible relatively stable states of a nonequilibrium system grows as 2 m, and the number of macroscopic parameters is in order mn, where n is the dimension of configuration space, and m is the number of independent unstable directions in this space. The elaborated class of closures and equations pretends to describe the effects of “molecular individualism”. This is the third result.

Judgement and the role of the metaphysics of values in medical ethics

PubMed Central

Thornton, T

2006-01-01

Despite its authors' intentions, the four principles approach to medical ethics can become crudely algorithmic in practice. The first section sets out the bare bones of the four principles approach drawing out those aspects of Beauchamp and Childress's Principles of biomedical ethics that encourage this misreading. The second section argues that if the emphasis on the guidance of moral judgement is augmented by a particularist account of what disciplines it, then the danger can be reduced. In the third section, I consider how much the resultant picture diverges from Beauchamp and Childress's actual position. PMID:16731739

Judgement and the role of the metaphysics of values in medical ethics.

PubMed

Thornton, T

2006-06-01

Despite its authors' intentions, the four principles approach to medical ethics can become crudely algorithmic in practice. The first section sets out the bare bones of the four principles approach drawing out those aspects of Beauchamp and Childress's Principles of biomedical ethics that encourage this misreading. The second section argues that if the emphasis on the guidance of moral judgement is augmented by a particularist account of what disciplines it, then the danger can be reduced. In the third section, I consider how much the resultant picture diverges from Beauchamp and Childress's actual position.

Directed electromagnetic wave propagation in 1D metamaterial: Projecting operators method

NASA Astrophysics Data System (ADS)

Ampilogov, Dmitrii; Leble, Sergey

2016-07-01

We consider a boundary problem for 1D electrodynamics modeling of a pulse propagation in a metamaterial medium. We build and apply projecting operators to a Maxwell system in time domain that allows to split the linear propagation problem to directed waves for a material relations with general dispersion. Matrix elements of the projectors act as convolution integral operators. For a weak nonlinearity we generalize the linear results still for arbitrary dispersion and derive the system of interacting right/left waves with combined (hybrid) amplitudes. The result is specified for the popular metamaterial model with Drude formula for both permittivity and permeability coefficients. We also discuss and investigate stationary solutions of the system related to some boundary regimes.

A Wave Diagnostics in Geophysics: Algorithmic Extraction of Atmosphere Disturbance Modes

NASA Astrophysics Data System (ADS)

Leble, S.; Vereshchagin, S.

2018-04-01

The problem of diagnostics in geophysics is discussed and a proposal based on dynamic projecting operators technique is formulated. The general exposition is demonstrated by an example of symbolic algorithm for the wave and entropy modes in the exponentially stratified atmosphere. The novel technique is developed as a discrete version for the evolution operator and the corresponding projectors via discrete Fourier transformation. Its explicit realization for directed modes in exponential one-dimensional atmosphere is presented via the correspondent projection operators in its discrete version in terms of matrices with a prescribed action on arrays formed from observation tables. A simulation based on opposite directed (upward and downward) wave train solution is performed and the modes' extraction from a mixture is illustrated.

Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures

NASA Astrophysics Data System (ADS)

Banerjee, Amartya S.; Suryanarayana, Phanish

2016-11-01

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) - a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously demonstrate that the Kohn-Sham eigenvalue problem for such systems can be reduced to a fundamental domain (or cyclic unit cell) augmented with cyclic-Bloch boundary conditions. Analogously, the equations of electrostatics appearing in Kohn-Sham theory can be reduced to the fundamental domain augmented with cyclic boundary conditions. By making use of this symmetry cell reduction, we show that the electronic ground-state energy and the Hellmann-Feynman forces on the atoms can be calculated using quantities defined over the fundamental domain. We develop a symmetry-adapted finite-difference discretization scheme to obtain a fully functional numerical realization of the proposed approach. We verify that our formulation and implementation of Cyclic DFT is both accurate and efficient through selected examples. The connection of cyclic symmetries with uniform bending deformations provides an elegant route to the ab-initio study of bending in nanostructures using Cyclic DFT. As a demonstration of this capability, we simulate the uniform bending of a silicene nanoribbon and obtain its energy-curvature relationship from first principles. A self-consistent ab-initio simulation of this nature is unprecedented and well outside the scope of any other systematic first principles method in existence. Our simulations reveal that the bending stiffness of the silicene nanoribbon is intermediate between that of graphene and molybdenum disulphide - a trend which can be ascribed to the variation in effective thickness of these materials. We describe several future avenues and applications of Cyclic DFT, including its extension to the study of non-uniform bending deformations and its possible use in the study of the nanoscale flexoelectric effect.

Evolution of technology in teaching: Blackboard and beyond in Medical Education

PubMed Central

Mendis, Susirith; John, Lisha Jenny; Shanthakumari, Nisha; Sreedharan, Jayadevan; Shaikh, Rizwana B

2016-01-01

Teaching and learning the passing of knowledge from one generation to another - has been in existence from the earliest times of human civilization. It began in 1801, with a large piece of slate hung on the wall in a school in Scotland to provide information to a large audience at one time. In the US by mid-19th century, every class room had a blackboard to teach students. The modern version of the blackboard is either green or brown board. This was introduced in late 1960s. The whiteboards came into use during the late 1980s. Projected aids have been used since 1420. The various devices used are the epidiascope, slide projector, overhead projector for transparencies and the micro projector. An instrument to project images from a horizontal surface onto a vertical screen was invented in the 1870s. By the 1960s, transparencies were in use in classrooms. The ‘Hyalotype’, a transparent image of a photograph using actual black and white photographs on a glass slide that could be projected was invented in 1851. By 1916, the German company Agfa started producing colored lantern slides. The first version of PowerPoint was released by Microsoft in the year 1990. Cell phones, palmtops, and handheld computers; tablets, laptops, and media players are included under mobile learning devices. With the evolution of technology, students achieved competence and interested in interactive learning. The education industry has moved from distance learning to e-learning and finally to m-learning as knowledge expanded exponentially and the demand escalated. While using teaching aids with advanced technology, we must not forget the lessons from the past, striking a balance between embracing new methods of teaching and learning while upholding the timeless principles of education. The newer educational technology can be part of a comprehensive system for lifelong education. Conclusion: Use of technology in education has come a long way since the earliest times of human civilization. While embarking on aids with advanced technology, we need to take full cognizance of the lessons from the past, striking a balance between embracing new methods of teaching and learning while holding on to the timeless principles of education. Thus, the newer educational technology can be effective tools of teaching and learning in this rapidly changing technological world and be part of a comprehensive system for lifelong education. Acknowledgements: The authors wish to acknowledge Prof. Raja Bandaranayake for his valuable suggestions and editing this manuscript. PMID:27822404

Evolution of technology in teaching: Blackboard and beyond in Medical Education.

PubMed

Muttappallymyalil, Jayakumary; Mendis, Susirith; John, Lisha Jenny; Shanthakumari, Nisha; Sreedharan, Jayadevan; Shaikh, Rizwana B

2016-10-01

the passing of knowledge from one generation to another - has been in existence from the earliest times of human civilization. It began in 1801, with a large piece of slate hung on the wall in a school in Scotland to provide information to a large audience at one time. In the US by mid-19th century, every class room had a blackboard to teach students. The modern version of the blackboard is either green or brown board. This was introduced in late 1960s. The whiteboards came into use during the late 1980s. Projected aids have been used since 1420. The various devices used are the epidiascope, slide projector, overhead projector for transparencies and the micro projector. An instrument to project images from a horizontal surface onto a vertical screen was invented in the 1870s. By the 1960s, transparencies were in use in classrooms. The 'Hyalotype', a transparent image of a photograph using actual black and white photographs on a glass slide that could be projected was invented in 1851. By 1916, the German company Agfa started producing colored lantern slides. The first version of PowerPoint was released by Microsoft in the year 1990. Cell phones, palmtops, and handheld computers; tablets, laptops, and media players are included under mobile learning devices. With the evolution of technology, students achieved competence and interested in interactive learning. The education industry has moved from distance learning to e-learning and finally to m-learning as knowledge expanded exponentially and the demand escalated. While using teaching aids with advanced technology, we must not forget the lessons from the past, striking a balance between embracing new methods of teaching and learning while upholding the timeless principles of education. The newer educational technology can be part of a comprehensive system for lifelong education. Use of technology in education has come a long way since the earliest times of human civilization. While embarking on aids with advanced technology, we need to take full cognizance of the lessons from the past, striking a balance between embracing new methods of teaching and learning while holding on to the timeless principles of education. Thus, the newer educational technology can be effective tools of teaching and learning in this rapidly changing technological world and be part of a comprehensive system for lifelong education. The authors wish to acknowledge Prof. Raja Bandaranayake for his valuable suggestions and editing this manuscript.

Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba)

NASA Astrophysics Data System (ADS)

Benahmed, A.; Bouhemadou, A.; Alqarni, B.; Guechi, N.; Al-Douri, Y.; Khenata, R.; Bin-Omran, S.

2018-05-01

First-principles calculations were performed to investigate the structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba) using two complementary approaches based on density functional theory. The pseudopotential plane-wave method was used to explore the structural and elastic properties whereas the full-potential linearised augmented plane wave approach was used to study the structural, electronic, optical and thermoelectric properties. The calculated structural parameters are in good consistency with the corresponding measured ones. The single-crystal and polycrystalline elastic constants and related properties were examined in details. The electronic properties, including energy band dispersions, density of states and charge-carrier effective masses, were computed using Tran-Blaha modified Becke-Johnson functional for the exchange-correlation potential. It is found that both studied compounds are direct band gap semiconductors. Frequency-dependence of the linear optical functions were predicted for a wide photon energy range up to 15 eV. Charge carrier concentration and temperature dependences of the basic parameters of the thermoelectric properties were explored using the semi-classical Boltzmann transport model. Our calculations unveil that the studied compounds are characterised by a high thermopower for both carriers, especially the p-type conduction is more favourable.

The compatibility of consumer DLP projectors with time-sequential stereoscopic 3D visualisation

NASA Astrophysics Data System (ADS)

Woods, Andrew J.; Rourke, Tegan

2007-02-01

A range of advertised "Stereo-Ready" DLP projectors are now available in the market which allow high-quality flickerfree stereoscopic 3D visualization using the time-sequential stereoscopic display method. The ability to use a single projector for stereoscopic viewing offers a range of advantages, including extremely good stereoscopic alignment, and in some cases, portability. It has also recently become known that some consumer DLP projectors can be used for timesequential stereoscopic visualization, however it was not well understood which projectors are compatible and incompatible, what display modes (frequency and resolution) are compatible, and what stereoscopic display quality attributes are important. We conducted a study to test a wide range of projectors for stereoscopic compatibility. This paper reports on the testing of 45 consumer DLP projectors of widely different specifications (brand, resolution, brightness, etc). The projectors were tested for stereoscopic compatibility with various video formats (PAL, NTSC, 480P, 576P, and various VGA resolutions) and video input connections (composite, SVideo, component, and VGA). Fifteen projectors were found to work well at up to 85Hz stereo in VGA mode. Twenty three projectors would work at 60Hz stereo in VGA mode.

Infrared Cephalic-Vein to Assist Blood Extraction Tasks: Automatic Projection and Recognition

NASA Astrophysics Data System (ADS)

Lagüela, S.; Gesto, M.; Riveiro, B.; González-Aguilera, D.

2017-05-01

Thermal infrared band is not commonly used in photogrammetric and computer vision algorithms, mainly due to the low spatial resolution of this type of imagery. However, this band captures sub-superficial information, increasing the capabilities of visible bands regarding applications. This fact is especially important in biomedicine and biometrics, allowing the geometric characterization of interior organs and pathologies with photogrammetric principles, as well as the automatic identification and labelling using computer vision algorithms. This paper presents advances of close-range photogrammetry and computer vision applied to thermal infrared imagery, with the final application of Augmented Reality in order to widen its application in the biomedical field. In this case, the thermal infrared image of the arm is acquired and simultaneously projected on the arm, together with the identification label of the cephalic-vein. This way, blood analysts are assisted in finding the vein for blood extraction, especially in those cases where the identification by the human eye is a complex task. Vein recognition is performed based on the Gaussian temperature distribution in the area of the vein, while the calibration between projector and thermographic camera is developed through feature extraction and pattern recognition. The method is validated through its application to a set of volunteers, with different ages and genres, in such way that different conditions of body temperature and vein depth are covered for the applicability and reproducibility of the method.

Simulating Dynamic Equilibria: A Class Experiment

NASA Astrophysics Data System (ADS)

Harrison, John A.; Buckley, Paul D.

2000-08-01

A first-order reversible reaction is simulated on an overhead projector using small coins or discs. A simulation is carried out in which initially there are 24 discs representing reactant A and none representing reactant B. At the end of each minute half of the reactant A discs get converted to reactant B, and one quarter of the reactant B discs get converted to reactant A discs. Equilibrium is established with 8 A discs and 16 B discs, and no further net change is observed as the simulation continues. Another simulation beginning with 48 A discs and 0 B discs leads at equilibrium to 16 A discs and 32 B discs. These results illustrate how dynamic equilibria are established and allow the introduction of the concept of an equilibrium constant. Le Châtelier's principle is illustrated by further simulations.

Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

NASA Astrophysics Data System (ADS)

Tanto, A.; Chihi, T.; Ghebouli, M. A.; Reffas, M.; Fatmi, M.; Ghebouli, B.

2018-06-01

First principles calculations are applied in the study of FeMP (M = Ti, Zr, Hf) compounds. We investigate the structural, elastic, mechanical and electronic properties by combining first-principles calculations with the CASTEP approach. For ideal polycrystalline FeMP (M = Ti, Zr, Hf) the shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy indexes, Pugh's criterion, elastic wave velocities and Debye temperature are also calculated from the single crystal elastic constants. The shear anisotropic factors and anisotropy are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal.

First principles study of structural, electronic and optical properties of perovskites CaZrO3 and CaHfO3 in cubic phase

NASA Astrophysics Data System (ADS)

Hoat, D. M.; Silva, J. F. Rivas; Blas, A. Méndez

2018-07-01

In this work, we present the first principles calculations for structural, electronic and optical properties of perovskites CaZrO3 and CaHfO3 using the full-potential linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT) as implemented in WIEN2k package. The exchange-correlation potential is treated with local density approximation (LDA) and generalized gradient approximation (GGA-PBE and PBESol). Additionally, the Tran Blaha modified Becke-Johnson exchange potential (mBJ) also is employed for electronic and optical calculations due to that it gives very accurate band gap of solids. Our obtained structural parameters are in good agreement with experimental datas and other theoretical results. The energy band gap obtained with mBJ is 4.56 eV for CaZrO3 and 5.27 eV for CaHfO3. The hybridization of states of O atom with those of Zr and Hf atoms in CaZrO3 and CaHfO3, respectively, is observed. The spin-orbit coupling effect on electronic properties of considered compounds also is investigated. Finally, the linear optical properties of CaZrO3 and CaHfO3 are derived from their complex dielectric function calculated with mBJ potential for wide energy range up to 45 eV, and all of them analyzed in details.

An optimal modeling of multidimensional wave digital filtering network for free vibration analysis of symmetrically laminated composite FSDT plates

NASA Astrophysics Data System (ADS)

Tseng, Chien-Hsun

2015-02-01

The technique of multidimensional wave digital filtering (MDWDF) that builds on traveling wave formulation of lumped electrical elements, is successfully implemented on the study of dynamic responses of symmetrically laminated composite plate based on the first order shear deformation theory. The philosophy applied for the first time in this laminate mechanics relies on integration of certain principles involving modeling and simulation, circuit theory, and MD digital signal processing to provide a great variety of outstanding features. Especially benefited by the conservation of passivity gives rise to a nonlinear programming problem (NLP) for the issue of numerical stability of a MD discrete system. Adopting the augmented Lagrangian genetic algorithm, an effective optimization technique for rapidly achieving solution spaces of NLP models, numerical stability of the MDWDF network is well received at all time by the satisfaction of the Courant-Friedrichs-Levy stability criterion with the least restriction. In particular, optimum of the NLP has led to the optimality of the network in terms of effectively and accurately predicting the desired fundamental frequency, and thus to give an insight into the robustness of the network by looking at the distribution of system energies. To further explore the application of the optimum network, more numerical examples are engaged in efforts to achieve a qualitative understanding of the behavior of the laminar system. These are carried out by investigating various effects based on different stacking sequences, stiffness and span-to-thickness ratios, mode shapes and boundary conditions. Results are scrupulously validated by cross referencing with early published works, which show that the present method is in excellent agreement with other numerical and analytical methods.

Wave-particle and wave-wave interactions in hot plasmas: a French historical point of view

NASA Astrophysics Data System (ADS)

Laval, Guy; Pesme, Denis; Adam, Jean-Claude

2016-11-01

The first researches on nuclear fusion for energy applications marked the entrance of hot plasmas into the laboratory. It became necessary to understand the behavior of such plasmas and to learn how to manipulate them. Theoreticians and experimentalists, building on the foundations of empirical laws, had to construct this new plasma physics from first principles and to explain the results of more and more complicated experiments. Along this line, two important topics emerged: wave-particle and wave-wave interactions. Here, their history is recalled as it has been lived by a French team from the end of the sixties to the beginning of the twenty-first century.

Appreciation of the Society of Motion Picture and Television Engineers: the originators of the Congress

NASA Astrophysics Data System (ADS)

Lunn, George H.

1991-04-01

It seems that many people contributed to the invention of the motion picture systems. In USA, it seems that Thomas A Edison (1847-1931) or his company did much of the practical work, initially proposing the Film principle. The cine-camera was achieved in a number of ways, mainly because the exposure can be a small portion of the interval between frames, BUT in the projection period, the film must be halted to give a good screen image for a large portion of the total interval. This is the point which Charles Francis Jenkins (1867-1934) says he saw first and proposed a "beater" to drive the film forward which became through Thomas Armat (1866-1948) the Geneva Cross Drive. Thus the final step was the combination of all three inventors with Edison and George Eastman (1854-1932) providing the continuous film and the Camera and the Projector, first demonstrated by Jenkins (early 1895) improved by Armat and made by Edison as the Vitascope.

Strategies for Buying and Maintaining Audio Visual Equipment.

ERIC Educational Resources Information Center

Kalmbach, John A.; Kruzel, Richard D.

1989-01-01

Presents guidelines for purchasing and maintaining audiovisual equipment most often used in the classroom. Highlights include selecting a vendor; purchasing associations; preventive maintenance; optical equipment, including overhead projectors, slide projectors, movie projectors, and filmstrip projectors; and electromagnetic equipment, including…

Design Principles for Augmented Reality Learning

ERIC Educational Resources Information Center

Dunleavy, Matt

2014-01-01

Augmented reality is an emerging technology that utilizes mobile, context-aware devices (e.g., smartphones, tablets) that enable participants to interact with digital information embedded within the physical environment. This overview of design principles focuses on specific strategies that instructional designers can use to develop AR learning…

Muon contact hyperfine field in metals: A DFT calculation

NASA Astrophysics Data System (ADS)

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.

Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.

PubMed

Hartman, Joshua D; Balaji, Ashwin; Beran, Gregory J O

2017-12-12

Fragment-based methods predict nuclear magnetic resonance (NMR) chemical shielding tensors in molecular crystals with high accuracy and computational efficiency. Such methods typically employ electrostatic embedding to mimic the crystalline environment, and the quality of the results can be sensitive to the embedding treatment. To improve the quality of this embedding environment for fragment-based molecular crystal property calculations, we borrow ideas from the embedded ion method to incorporate self-consistently polarized Madelung field effects. The self-consistent reproduction of the Madelung potential (SCRMP) model developed here constructs an array of point charges that incorporates self-consistent lattice polarization and which reproduces the Madelung potential at all atomic sites involved in the quantum mechanical region of the system. The performance of fragment- and cluster-based 1 H, 13 C, 14 N, and 17 O chemical shift predictions using SCRMP and density functionals like PBE and PBE0 are assessed. The improved embedding model results in substantial improvements in the predicted 17 O chemical shifts and modest improvements in the 15 N ones. Finally, the performance of the model is demonstrated by examining the assignment of the two oxygen chemical shifts in the challenging γ-polymorph of glycine. Overall, the SCRMP-embedded NMR chemical shift predictions are on par with or more accurate than those obtained with the widely used gauge-including projector augmented wave (GIPAW) model.

Insight into magnesium coordination environments in benzoate and salicylate complexes through 25Mg solid-state NMR spectroscopy.

PubMed

Burgess, Kevin M N; Xu, Yang; Leclerc, Matthew C; Bryce, David L

2013-08-01

We report on the (25)Mg solid-state nuclear magnetic resonance (NMR) characterization of a series of magnesium complexes featuring Mg(2+) ions in organic coordination environments. Six compounds have been synthesized with benzoate and salicylate ligands, which are typically used as linkers in metal organic frameworks (MOFs). The use of ultrahigh-field solid-state NMR has revealed a relatively large range of values for the (25)Mg quadrupolar coupling constant, CQ((25)Mg), in these compounds. In contrast to some previously studied inorganic Mg(2+) complexes, the values of CQ((25)Mg) in organic Mg(2+) complexes are well rationalized by the degree of octahedral strain of the "MgO6" coordination polyhedra. (13)C and (25)Mg isotropic chemical shifts were also found to be sensitive to the binding mode of the carboxylate ligands. The experimental findings are corroborated by gauge-including projector-augmented-wave (GIPAW) density functional theory (DFT) computations, and these have allowed for an interpretation of the experimentally observed trend in the CQ((25)Mg) values and for the visualization of the EFG tensor principal components with respect to the molecular structure. These new insights may prove to be valuable for the understanding and interpretation of (25)Mg NMR data for Mg(2+) ions in organic binding environments such as those found in MOFs and protein-divalent metal binding sites.

Density functional study of the 13C NMR chemical shifts in small-to-medium-diameter infinite single-walled carbon nanotubes.

PubMed

Zurek, Eva; Pickard, Chris J; Walczak, Brian; Autschbach, Jochen

2006-11-02

NMR chemical shifts were calculated for semiconducting (n,0) single-walled carbon nanotubes (SWNTs) with n ranging from 7 to 17. Infinite isolated SWNTs were calculated using a gauge-including projector-augmented plane-wave (GIPAW) approach with periodic boundary conditions and density functional theory (DFT). In order to minimize intertube interactions in the GIPAW computations, an intertube distance of 8 A was chosen. For the infinite tubes, we found a chemical shift range of over 20 ppm for the systems considered here. The SWNT family with lambda = mod(n, 3) = 0 has much smaller chemical shifts compared to the other two families with lambda = 1 and lambda = 2. For all three families, the chemical shifts decrease roughly inversely proportional to the tube's diameter. The results were compared to calculations of finite capped SWNT fragments using a gauge-including atomic orbital (GIAO) basis. Direct comparison of the two types of calculations could be made if benzene was used as the internal (computational) reference. The NMR chemical shifts of finite SWNTs were found to converge very slowly, if at all, to the infinite limit, indicating that capping has a strong effect (at least for the (9,0) tubes) on the calculated properties. Our results suggest that (13)C NMR has the potential for becoming a useful tool in characterizing SWNT samples.

Effect of van der Waals interactions on the structural and binding properties of GaSe

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

Sarkisov, Sergey Y., E-mail: sarkisov@mail.tsu.ru; Kosobutsky, Alexey V., E-mail: kosobutsky@kemsu.ru; Kemerovo State University, Krasnaya 6, 650043 Kemerovo

The influence of van der Waals interactions on the lattice parameters, band structure, elastic moduli and binding energy of layered GaSe compound has been studied using projector-augmented wave method within density functional theory. We employed the conventional local/semilocal exchange-correlation functionals and recently developed van der Waals functionals which are able to describe dispersion forces. It is found that application of van der Waals density functionals allows to substantially increase the accuracy of calculations of the lattice constants a and c and interlayer distance in GaSe at ambient conditions and under hydrostatic pressure. The pressure dependences of the a-parameter, Ga–Ga, Ga–Semore » bond lengths and Ga–Ga–Se bond angle are characterized by a relatively low curvature, while c(p) has a distinct downward bowing due to nonlinear shrinking of the interlayer spacing. From the calculated binding energy curves we deduce the interlayer binding energy of GaSe, which is found to be in the range 0.172–0.197 eV/layer (14.2–16.2 meV/Å{sup 2}). - Highlights: • Effects of van der Waals interactions are analyzed using advanced density functionals. • Calculations with vdW-corrected functionals closely agree with experiment. • Interlayer binding energy of GaSe is estimated to be 14.2–16.2 meV/Å{sup 2}.« less

Method calibration of the model 13145 infrared target projectors

NASA Astrophysics Data System (ADS)

Huang, Jianxia; Gao, Yuan; Han, Ying

2014-11-01

The SBIR Model 13145 Infrared Target Projectors ( The following abbreviation Evaluation Unit ) used for characterizing the performances of infrared imaging system. Test items: SiTF, MTF, NETD, MRTD, MDTD, NPS. Infrared target projectors includes two area blackbodies, a 12 position target wheel, all reflective collimator. It provide high spatial frequency differential targets, Precision differential targets imaged by infrared imaging system. And by photoelectricity convert on simulate signal or digital signal. Applications software (IR Windows TM 2001) evaluate characterizing the performances of infrared imaging system. With regards to as a whole calibration, first differently calibration for distributed component , According to calibration specification for area blackbody to calibration area blackbody, by means of to amend error factor to calibration of all reflective collimator, radiance calibration of an infrared target projectors using the SR5000 spectral radiometer, and to analyze systematic error. With regards to as parameter of infrared imaging system, need to integrate evaluation method. According to regulation with -GJB2340-1995 General specification for military thermal imaging sets -testing parameters of infrared imaging system, the results compare with results from Optical Calibration Testing Laboratory . As a goal to real calibration performances of the Evaluation Unit.

Tachycardia-dependent augmentation of "notched J waves" in a general patient population without ventricular fibrillation or cardiac arrest: not a repolarization but a depolarization abnormality?

PubMed

Aizawa, Yoshifusa; Sato, Masahito; Kitazawa, Hitoshi; Aizawa, Yoshiyasu; Takatsuki, Seiji; Oda, Eiji; Okabe, Masaaki; Fukuda, Keiichi

2015-02-01

J waves can be observed in individuals of the general population, but electrocardiographic characteristics are poorly understood. The purpose of this study was to examine the J-wave dynamicity in a general patient population. The responses of J waves (>0.1 mV above the isoelectric line in 2 contiguous leads) to varying RR intervals were analyzed. Patients with aborted sudden cardiac death, documented ventricular fibrillation, or a family history of sudden cardiac death were excluded. The J-wave amplitude was measured at baseline, in beats with short RR intervals in conducted atrial premature beats (APBs) or atrial stimulation during the electrophysiology study, and in the beats next to APBs with prolonged RR intervals. Mainly notched J waves were identified in 94 of 701 (24.5%) general patients (13.4%), and APBs were present in 23 of 94 (24.5%) patients. The mean baseline amplitude of J waves was 0.20 ± 0.06 mV at the baseline RR interval of 853 ± 152 ms, 0.25 ± 0.11 mV at the RR interval in the conducted APB of 545 ± 133 ms (P = .0018), and 0.19 ± 0.08 mV at the RR interval of 1146 ± 314 ms (P = .3102). The clinical characteristics were not different between patients with and without tachycardia-dependent augmentation of J waves. Augmentation of J waves was confirmed by the electrophysiology study: 0.28 ± 0.12 mV vs 0.42 ± 0.11 mV at baseline and in the beats of atrial stimulation, respectively (P = .0001). However, no bradycardia-dependent augmentation (>0.05 mV) was observed. Such tachycardia-dependent augmentation can represent depolarization abnormality rather than repolarization abnormality. J waves in a general patient population were augmented at shorter RR intervals, but not at prolonged RR intervals. Mechanistically, conduction delay is most likely responsible for this. Copyright © 2015 Heart Rhythm Society. Published by Elsevier Inc. All rights reserved.

Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations

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

Chang, Chia -Chen; Rubenstein, Brenda M.; Morales, Miguel A.

2016-12-19

Quantum Monte Carlo (QMC) algorithms have long relied on Jastrow factors to incorporate dynamic correlation into trial wave functions. While Jastrow-type wave functions have been widely employed in real-space algorithms, they have seen limited use in second-quantized QMC methods, particularly in projection methods that involve a stochastic evolution of the wave function in imaginary time. Here we propose a scheme for generating Jastrow-type correlated trial wave functions for auxiliary-field QMC methods. The method is based on decoupling the two-body Jastrow into one-body projectors coupled to auxiliary fields, which then operate on a single determinant to produce a multideterminant trial wavemore » function. We demonstrate that intelligent sampling of the most significant determinants in this expansion can produce compact trial wave functions that reduce errors in the calculated energies. Lastly, our technique may be readily generalized to accommodate a wide range of two-body Jastrow factors and applied to a variety of model and chemical systems.« less

Experimental Investigation of Turbojet Thrust Augmentation Using an Ejector

DTIC Science & Technology

2007-03-01

mechanisms in which a particle can exchange energy. Thrust augmenting devices can be divided into two categories: ones that exchange net work or heat and...two categories from the energy equation discussion above. Thrust augmentation is achieved through turbulent entrainment where work and/or heat is...front sustained by compression waves from a trailing reaction zone. A deflagration wave is a subsonic flame front sustained by heat transfer

Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods.

PubMed

Sevgen, Emre; Giberti, Federico; Sidky, Hythem; Whitmer, Jonathan K; Galli, Giulia; Gygi, Francois; de Pablo, Juan J

2018-05-14

We present a seamless coupling of a suite of codes designed to perform advanced sampling simulations, with a first-principles molecular dynamics (MD) engine. As an illustrative example, we discuss results for the free energy and potential surfaces of the alanine dipeptide obtained using both local and hybrid density functionals (DFT), and we compare them with those of a widely used classical force field, Amber99sb. In our calculations, the efficiency of first-principles MD using hybrid functionals is augmented by hierarchical sampling, where hybrid free energy calculations are initiated using estimates obtained with local functionals. We find that the free energy surfaces obtained from classical and first-principles calculations differ. Compared to DFT results, the classical force field overestimates the internal energy contribution of high free energy states, and it underestimates the entropic contribution along the entire free energy profile. Using the string method, we illustrate how these differences lead to different transition pathways connecting the metastable minima of the alanine dipeptide. In larger peptides, those differences would lead to qualitatively different results for the equilibrium structure and conformation of these molecules.

A subjective evaluation of high-chroma color with wide color-gamut display

NASA Astrophysics Data System (ADS)

Kishimoto, Junko; Yamaguchi, Masahiro; Ohyama, Nagaaki

2009-01-01

Displays tends to expand its color gamut, such as multi-primary color display, Adobe RGB and so on. Therefore displays got possible to display high chroma colors. However sometimes, we feel unnatural some for the image which only expanded chroma. Appropriate gamut mapping method to expand color gamut is not proposed very much. We are attempting preferred expanded color reproduction on wide color gamut display utilizing high chroma colors effectively. As a first step, we have conducted an experiment to investigate the psychological effect of color schemes including highly saturated colors. We used the six-primary-color projector that we have developed for the presentation of test colors. The six-primary-color projector's gamut volume in CIELAB space is about 1.8 times larger than the normal RGB projector. We conducted a subjective evaluation experiment using the SD (Semantic Differential) technique to find the quantitative psychological effect of high chroma colors.

The Audio-Visual Equipment Directory. Seventeenth Edition.

ERIC Educational Resources Information Center

Herickes, Sally, Ed.

The following types of audiovisual equipment are catalogued: 8 mm. and 16 mm. motion picture projectors, filmstrip and sound filmstrip projectors, slide projectors, random access projection equipment, opaque, overhead, and micro-projectors, record players, special purpose projection equipment, audio tape recorders and players, audio tape…

How to Choose--and Use--Motion Picture Projectors

ERIC Educational Resources Information Center

Training, 1976

1976-01-01

Suggests techniques for selecting super 8 and 16mm movie projectors for various training and communication needs. Charts list various characteristics for 17 models of 8mm projectors with built-in screen, 7 models without screen, and 33 models of 16mm projectors. (WL)

Front and rear projection autostereoscopic 3D displays based on lenticular sheets

NASA Astrophysics Data System (ADS)

Wang, Qiong-Hua; Zang, Shang-Fei; Qi, Lin

2015-03-01

A front projection autostereoscopic display is proposed. The display is composed of eight projectors and a 3D-imageguided screen which having a lenticular sheet and a retro-reflective diffusion screen. Based on the optical multiplexing and de-multiplexing, the optical functions of the 3D-image-guided screen are parallax image interlacing and viewseparating, which is capable of reconstructing 3D images without quality degradation from the front direction. The operating principle, optical design calculation equations and correction method of parallax images are given. A prototype of the front projection autostereoscopic display is developed, which enhances the brightness and 3D perceptions, and improves space efficiency. The performance of this prototype is evaluated by measuring the luminance and crosstalk distribution along the horizontal direction at the optimum viewing distance. We also propose a rear projection autostereoscopic display. The display consists of eight projectors, a projection screen, and two lenticular sheets. The operation principle and calculation equations are described in detail and the parallax images are corrected by means of homography. A prototype of the rear projection autostereoscopic display is developed. The normalized luminance distributions of viewing zones from the measurement are given. Results agree well with the designed values. The prototype presents high resolution and high brightness 3D images. The research has potential applications in some commercial entertainments and movies for the realistic 3D perceptions.

Arterial Wave Reflection and Aortic Valve Calcification in an Elderly Community-Based Cohort

PubMed Central

Sera, Fusako; Russo, Cesare; Iwata, Shinichi; Jin, Zhezhen; Rundek, Tatjana; Elkind, Mitchell S.V.; Homma, Shunichi; Sacco, Ralph L.; Di Tullio, Marco R.

2015-01-01

Background Aortic valve calcification (AVC) without stenosis is common in the elderly, is associated with cardiovascular morbidity and mortality, and may progress to aortic valve stenosis. Arterial stiffness and pulse wave reflection are important components of proximal aortic hemodynamics, but their relationship with AVC is not established. Methods To investigate the relationship of arterial wave reflection and stiffness with AVC, pulse wave analysis and AVC evaluation by echocardiography were performed in 867 participants from the Cardiovascular Abnormalities and Brain Lesions (CABL) study. Participants were divided into 4 categories based on the severity and extent of AVC: 1) none or mild focal AVC; 2) mild diffuse AVC; 3) moderate-severe focal AVC; and 4) moderate-severe diffuse AVC. Central blood pressures and pulse pressure, total arterial compliance, augmentation index, and time to wave reflection were assessed using applanation tonometry. Results Indicators of arterial stiffness and wave reflection were significantly associated with AVC severity, except for central systolic and diastolic pressures and time to reflection. After adjustment for pertinent covariates (age, sex, race/ethnicity, and eGFR), only augmentation pressure (P = .02) and augmentation index (P = .002) were associated with the severity of AVC. Multivariable logistic regression analysis revealed that augmentation pressure (odds ratio per mmHg = 1.14; 95% confidence interval, 1.02–1.27; P = .02) and augmentation index (odds ratio per percentage point = 1.07; 95% confidence interval, 1.01–1.13; P = .02) were associated with an increase risk of moderate-severe diffuse AVC, even when central blood pressure value was included in the same model. Conclusions Arterial wave reflection is associated with AVC severity, independent of blood pressure values. Increased contribution of wave reflection to central blood pressure could be involved in the process leading to AVC. PMID:25600036

When All Else Fails--KICK! Trouble Shooting, Preventive Maintenance, and Auxiliary Equipment.

ERIC Educational Resources Information Center

Beasley, Augie E.; Palmer, Carolyn G.

The guidelines presented in this manual for the maintenance and repair of media equipment and materials provide information on optical systems, slide projectors, film projectors, overhead projectors, record players, cassette recorders, public address systems, opaque projectors, laminators, motion picture films, and cassette tapes. A list of…

Using a Video Projector for Color-Mixing Demonstrations.

ERIC Educational Resources Information Center

Bartels, Richard A.

1982-01-01

Suggestions are provided for using color television projector systems to demonstrate color mixing. With such a projector, manipulation of the three primary colors can be done by simply covering and uncovering the three separate beams. In addition, projector systems serve as good examples in studying geometrical optics. (Author/JN)

Media Manual (How to Use Media Equipment).

ERIC Educational Resources Information Center

Jones, Nancy

Using a workbook format, this guide explains the use of seven types of audiovisual equipment: overhead projector, Bell and Howell 16mm motion picture projector, Dukane filmstrip projector, record player, Kodak slide projector, Wollensak 2552 tape recorder, and JVC videocassette color video system. An introductory section includes (1) a media…

Dual-sensitivity profilometry with defocused projection of binary fringes.

PubMed

Garnica, G; Padilla, M; Servin, M

2017-10-01

A dual-sensitivity profilometry technique based on defocused projection of binary fringes is presented. Here, two sets of fringe patterns with a sinusoidal profile are produced by applying the same analog low-pass filter (projector defocusing) to binary fringes with a high- and low-frequency spatial carrier. The high-frequency fringes have a binary square-wave profile, while the low-frequency binary fringes are produced with error-diffusion dithering. The binary nature of the binary fringes removes the need for calibration of the projector's nonlinear gamma. Working with high-frequency carrier fringes, we obtain a high-quality wrapped phase. On the other hand, working with low-frequency carrier fringes we found a lower-quality, nonwrapped phase map. The nonwrapped estimation is used as stepping stone for dual-sensitivity temporal phase unwrapping, extending the applicability of the technique to discontinuous (piecewise continuous) surfaces. We are proposing a single defocusing level for faster high- and low-frequency fringe data acquisition. The proposed technique is validated with experimental results.

Augmented reality and dynamic infrared thermography for perforator mapping in the anterolateral thigh

PubMed Central

Cifuentes, Ignacio Javier; Dagnino, Bruno Leonardo; Salisbury, María Carolina; Perez, María Eliana; Ortega, Claudia; Maldonado, Daniela

2018-01-01

Dynamic infrared thermography (DIRT) has been used for the preoperative mapping of cutaneous perforators. This technique has shown a positive correlation with intraoperative findings. Our aim was to evaluate the accuracy of perforator mapping with DIRT and augmented reality using a portable projector. For this purpose, three volunteers had both of their anterolateral thighs assessed for the presence and location of cutaneous perforators using DIRT. The obtained image of these “hotspots” was projected back onto the thigh and the presence of Doppler signals within a 10-cm diameter from the midpoint between the lateral patella and the anterior superior iliac spine was assessed using a handheld Doppler device. Hotspots were identified in all six anterolateral thighs and were successfully projected onto the skin. The median number of perforators identified within the area of interest was 5 (range, 3–8) and the median time needed to identify them was 3.5 minutes (range, 3.3–4.0 minutes). Every hotspot was correlated to a Doppler sound signal. In conclusion, augmented reality can be a reliable method for transferring the location of perforators identified by DIRT onto the thigh, facilitating its assessment and yielding a reliable map of potential perforators for flap raising. PMID:29788686

Assessment of decay in standing timber using stress wave timing nondestructive evaluation tools : a guide for use and interpretation

Treesearch

Xiping Wang; Ferenc Divos; Crystal Pilon; Brian K. Brashaw; Robert J. Ross; Roy F. Pellerin

2004-01-01

This guide was prepared to assist field foresters in the use of stress wave timing instruments to locate and define areas of decay in standing timber. The first three sections provide background information, the principles of stress wave nondestructive testing, and measurement techniques for stress wave nondestructive testing. The last section is a detailed description...

Feasibility study of utilizing ultraportable projectors for endoscopic video display (with videos).

PubMed

Tang, Shou-Jiang; Fehring, Amanda; Mclemore, Mac; Griswold, Michael; Wang, Wanmei; Paine, Elizabeth R; Wu, Ruonan; To, Filip

2014-10-01

Modern endoscopy requires video display. Recent miniaturized, ultraportable projectors are affordable, durable, and offer quality image display. Explore feasibility of using ultraportable projectors in endoscopy. Prospective bench-top comparison; clinical feasibility study. Masked comparison study of images displayed via 2 Samsung ultraportable light-emitting diode projectors (pocket-sized SP-HO3; pico projector SP-P410M) and 1 Microvision Showwx-II Laser pico projector. BENCH-TOP FEASIBILITY STUDY: Prerecorded endoscopic video was streamed via computer. CLINICAL COMPARISON STUDY: Live high-definition endoscopy video was simultaneously displayed through each processor onto a standard liquid crystal display monitor and projected onto a portable, pull-down projection screen. Endoscopists, endoscopy nurses, and technicians rated video images; ratings were analyzed by linear mixed-effects regression models with random intercepts. All projectors were easy to set up, adjust, focus, and operate, with no real-time lapse for any. Bench-top study outcomes: Samsung pico preferred to Laser pico, overall rating 1.5 units higher (95% confidence interval [CI] = 0.7-2.4), P < .001; Samsung pocket preferred to Laser pico, 3.3 units higher (95% CI = 2.4-4.1), P < .001; Samsung pocket preferred to Samsung pico, 1.7 units higher (95% CI = 0.9-2.5), P < .001. The clinical comparison study confirmed the Samsung pocket projector as best, with a higher overall rating of 2.3 units (95% CI = 1.6-3.0), P < .001, than Samsung pico. Low brightness currently limits pico projector use in clinical endoscopy. The pocket projector, with higher brightness levels (170 lumens), is clinically useful. Continued improvements to ultraportable projectors will supply a needed niche in endoscopy through portability, reduced cost, and equal or better image quality. © The Author(s) 2013.

Childhood Obesity Associates Haemodynamic and Vascular Changes That Result in Increased Central Aortic Pressure with Augmented Incident and Reflected Wave Components, without Changes in Peripheral Amplification

PubMed Central

Castro, Juan M.; García-Espinosa, Victoria; Curcio, Santiago; Arana, Maite; Chiesa, Pedro; Giachetto, Gustavo; Zócalo, Yanina; Bia, Daniel

2016-01-01

The aims were to determine if childhood obesity is associated with increased central aortic blood pressure (BP) and to characterize haemodynamic and vascular changes associated with BP changes in obese children and adolescents by means of analyzing changes in cardiac output (stroke volume, SV), arterial stiffness (aortic pulse wave velocity, PWV), peripheral vascular resistances (PVR), and net and relative contributions of reflected waves to the aortic pulse wave amplitude. We included 117 subjects (mean/range age: 10 (5–15) years, 49 females), who were obese (OB) or had normal weight (NW). Peripheral and central aortic BP, PWV, and pulse wave-derived parameters (augmentation index, amplitude of forward and backward components) were measured with tonometry (SphygmoCor) and oscillometry (Mobil-O-Graph). With independence of the presence of dyslipidemia, hypertension, or sedentarism, the aortic systolic and pulse BP were higher in OB than in NW subjects. The increase in central BP could not be explained by the elevation in the relative contribution of reflections to the aortic pressure wave and higher PVR or by an augmented peripheral reflection coefficient. Instead, the rise in central BP could be explained by an increase in the amplitude of both incident and reflect wave components associated to augmented SV and/or PWV. PMID:26881081

Detection principle of gravitational wave detectors

NASA Astrophysics Data System (ADS)

Congedo, Giuseppe

With the first two detections in late 2015, astrophysics has officially entered into the new era of gravitational wave (GW) observations. Since then, much has been going on in the field with a lot of work focusing on the observations and implications for astrophysics and tests of general relativity in the strong regime. However, much less is understood about how gravitational detectors really work at their fundamental level. For decades, the response to incoming signals has been customarily calculated using the very same physical principle, which has proved so successful in the first detections. In this paper, we review the physical principle that is behind such a detection at the very fundamental level, and we try to highlight the peculiar subtleties that make it so hard in practice. We will then mention how detectors are built starting from this fundamental measurement element.

The Diurnal Profile of Central Hemodynamics in a General Uruguayan Population.

PubMed

Boggia, José; Luzardo, Leonella; Lujambio, Inés; Sottolano, Mariana; Robaina, Sebastián; Thijs, Lutgarde; Olascoaga, Alicia; Noboa, Oscar; Struijker-Boudier, Harry A; Safar, Michel E; Staessen, Jan A

2016-06-01

No previous population study assessed the diurnal profile of central arterial properties. In 167 participants (mean age, 56.1 years; 63.5% women), randomly recruited in Montevideo, Uruguay, we used the oscillometric Mobil-O-Graph 24-h PWA monitor to measure peripheral and central systolic (SBP), diastolic (DBP), and pulse (PP) pressures and central hemodynamics standardized to a heart rate of 75 bpm, including aortic pulse wave velocity, systolic augmentation (first/second peak × 100), and pressure amplification (peripheral PP/central PP). Over 24 hours, day and night, peripheral minus central differences in SBP/DBP and in PP averaged 12.2/-1.1, 14.0/-0.7, and 9.7/0.2mm Hg and 12.6, 14.7, and 9.5mm Hg, respectively (P < 0.001 except for nighttime DBP (P = 0.38)). The central-to-peripheral ratios of SBP, DBP, and PP were 0.89, 1.00, and 0.70 unadjusted, but after accounting for anthropometric characteristics decreased to 0.74, 0.97, and 0.63, respectively, with strong influence of height for SBP and DBP and of sex for PP. From day (10-20h) to nighttime (0-6h), peripheral (-10.4/-10.5 mm Hg) and central (-6.0/-11.3mm Hg) SBP/DBP, pulse wave velocity (-0.7 m/s) and pressure amplification (-0.05) decreased (P < 0.001), whereas central PP (+5.3mm Hg) and systolic augmentation (+2.3%) increased (P < 0.001). The diurnal rhythm of central pressure runs in parallel with that of peripheral pressure, but the nocturnal fall in SBP is smaller centrally than peripherally. pulse wave velocity, systolic augmentation, and pressure amplification loop through the day with high pulse wave velocity and pressure amplification but low systolic augmentation in the evening and opposite trends in the morning. © American Journal of Hypertension, Ltd 2015. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

The design guidelines of mobile augmented reality for tourism in Malaysia

NASA Astrophysics Data System (ADS)

Shukri, Saidatul A'isyah Ahmad; Arshad, Haslina; Abidin, Rimaniza Zainal

2017-10-01

Recent data shows that one in every five people in the world owns a Smartphone and spends most of their time on the phone using apps. Visitors prefer this type of portable, convenient, practical and simple technology when travelling, especially geo location-enabled applications such as the GPS. The aim of this paper is to develop design guidelines for Mobile Augmented Reality (MAR) for tourism. From the analysis of existing design guidelines of Mobile Augmented Reality (MAR) for tourism, an application design guidelines are proposed based on Human-computer interaction principle and usability design that would fulfils the user's requirement in a better way. Six design principles were examined in this analysis. The analysis identified eleven suggestions for design principles. These recommendations are offered towards designing principles and developing prototype app for tourist in Malaysia. This paper identifies design principles to reduce cognitive overhead of tourist, learn ability and suitable context for providing content whiles their travel in Malaysia.

Entropy: Thermodynamic definition and quantum expression

NASA Astrophysics Data System (ADS)

Gyftopoulos, Elias P.; Çubukçu, Erol

1997-04-01

Numerous expressions exist in the scientific literature purporting to represent entropy. Are they all acceptable? To answer this question, we review the thermodynamic definition of entropy, and establish eight criteria that must be satisfied by it. The definition and criteria are obtained by using solely the general, nonstatistical statements of the first and second laws presented in Thermodynamics: Foundations and Applications [Elias P. Gyftopoulos and Gian Paolo Beretta (Macmillan, New York, 1991)]. We apply the eight criteria to each of the entropy expressions proposed in the literature and find that only the relation S=-kTrρln ρ satisfies all the criteria, provided that the density operator ρ corresponds to a homogeneous ensemble of identical systems, identically prepared. Homogeneous ensemble means that every member of the ensemble is described by the same density operator ρ as any other member, that is, the ensemble is not a statistical mixture of projectors (wave functions).

Structural and thermoelectric properties of zintl-phase CaLiPn (Pn=As, Sb, Bi)

NASA Astrophysics Data System (ADS)

Chandran, Anoop K.; Gudelli, Vijay Kumar; Sreeparvathy, P. C.; Kanchana, V.

2016-11-01

First-principles calculations were carried out to study the structural, mechanical, dynamical and transport properties of zintl phase materials CaLiPn (Pn=As, Sb and Bi). We have used two different approaches to solve the system based on density functional theory. The plane wave pseudopotential approach has been used to study the structural and dynamical properties whereas, full potential linear augment plane wave method is used to examine the electronic structure, mechanical and thermoelectric properties. The calculated ground-state properties agree quite well with experimental values. The computed electronic structure shows the investigated compounds to be direct band gap semiconductors. Further, we have calculated the thermoelectric properties of all the investigated compounds for both the carriers at various temperatures. We found a high thermopower for both the carriers, especially n-type doping to be more favourable, which enabled us to predict that CaLiPn might have promising applications as a good thermoelectric material. Further, the phonon dispersion curves of the investigated compounds showed flat phonon modes and we also find lower optical and acoustic modes to cut each other at the lower frequency range, which further indicate the investigated compounds to possess reasonably low thermal conductivity. We have also analysed the low value of the thermal conductivity through the empirical relations and discussions are presented here.

First-principles study of the structural, electronic and thermal properties of CaLiF3

NASA Astrophysics Data System (ADS)

Chouit, N.; Amara Korba, S.; Slimani, M.; Meradji, H.; Ghemid, S.; Khenata, R.

2013-09-01

Density functional theory calculations have been performed to study the structural, electronic and optical properties of CaLiF3 cubic fluoroperovskite. Our calculations were carried out by means of the full-potential linearized augmented plane-wave method. The exchange-correlation potential is treated by the local density approximation and the generalized gradient approximation (GGA) (Perdew, Burke and Ernzerhof). Moreover, the alternative form of GGA proposed by Engel and Vosko is also used for band structure calculations. The calculated total energy versus volume allows us to obtain structural properties such as the lattice constant (a0), bulk modulus (B0) and pressure derivative of the bulk modulus (B'0 ). Band structure, density of states and band gap pressure coefficients are also given. Our calculations show that CaLiF3 has an indirect band gap (R-Γ). Following the quasi-harmonic Debye model, in which the phononic effects are considered, the temperature and pressure effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacities are calculated.

Electron-phonon coupling and superconductivity in MgB2 under hydrostatic pressure.

NASA Astrophysics Data System (ADS)

Quijano, Ramiro; Aguayo, Aaron

2005-03-01

We have studied the dynamics and coupling of the E2g phonon mode with the σ-band in MgB2 under pressure using the Frozen Phonon Approximation. The results were obtained by means of first-principles total-energy calculations using the full potential Linearized Augmented Plane Wave (LAPW) method and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We present results for the evolution of the anharmonicity and phonon frequency of the E2g mode, the electron-phonon coupling constant, and Tc as a function of hydrostatic pressure in the range 0-40 GPa. We find that the phonon frequency increases monotonically with pressure, but the the anharmonicity, the electron-phonon coupling and Tc decreases with pressure. We have obtained a very good agreement between the calculated Tc(P) and the experimental data available in the literature, in particular with the experimental data corresponding to monocystalline samples. This work was supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

First-Principles Study of the Electronic Structure and Bonding Properties of X8C46 and X8B6C40 (X: Li, Na, Mg, Ca) Carbon Clathrates

NASA Astrophysics Data System (ADS)

KoleŻyński, Andrzej; Szczypka, Wojciech

2016-03-01

Results from theoretical analysis of the crystal structure, electronic structure, and bonding properties of C46 and B6C40 carbon clathrates doped with selected alkali and alkaline earth metals cations (Li, Na, Mg, Ca) are presented. The ab initio calculations were performed by means of the WIEN2k package (full potential linearized augmented plane wave method (FP-LAPW) within density functional theory (DFT)) with PBESol and modified Becke-Johnson exchange-correlation potentials used in geometry optimization and electronic structure calculations, respectively. The bonding properties were analyzed by applying Bader's quantum theory of atoms in molecules formalism to the topological properties of total electron density obtained from ab initio calculations. Analysis of the results obtained (i.a. equilibrium geometry, equation of state, cohesive energy, band structure, density of states—both total and projected on to particular atoms, and topological properties of bond critical points and net charges of topological atoms) is presented in detail.

Quasiparticle semiconductor band structures including spin-orbit interactions.

PubMed

Malone, Brad D; Cohen, Marvin L

2013-03-13

We present first-principles calculations of the quasiparticle band structure of the group IV materials Si and Ge and the group III-V compound semiconductors AlP, AlAs, AlSb, InP, InAs, InSb, GaP, GaAs and GaSb. Calculations are performed using the plane wave pseudopotential method and the 'one-shot' GW method, i.e. G(0)W(0). Quasiparticle band structures, augmented with the effects of spin-orbit, are obtained via a Wannier interpolation of the obtained quasiparticle energies and calculated spin-orbit matrix. Our calculations explicitly treat the shallow semicore states of In and Ga, which are known to be important in the description of the electronic properties, as valence states in the quasiparticle calculation. Our calculated quasiparticle energies, combining both the ab initio evaluation of the electron self-energy and the vector part of the pseudopotential representing the spin-orbit effects, are in generally very good agreement with experimental values. These calculations illustrate the predictive power of the methodology as applied to group IV and III-V semiconductors.

Improvement of electronic and thermoelectric properties of the metallic LaS by sodium substitution: From first-principles calculations

NASA Astrophysics Data System (ADS)

Si Mohammed, D. E.; Seddik, T.; Batouche, M.; Merabiha, O.; Zanoun, A.

2018-03-01

In this manuscript, the structural, electronic, and thermoelectric properties of Na doped binary LaS have been studied by means of the full-potential augmented plane wave plus local orbital's method. The Wu-Cohen generalized gradient and the Tran-Blaha modified Becke-Johnson (TB-mBJ) approximations have been employed to describe the exchange-correlation potential. Examining the composition effect on the electronic properties, we point out that LaS compound and Na0.25La0.75S alloy have a metallic behavior. On the other hand, both Na0.5La0.5S and Na0.75La0.25S alloys show a semiconductor behavior with direct bandgap equal to 1.26 and 2.8 eV, using the TB-mBJ approximation, respectively. Moreover, the thermoelectric properties of LaS are enhanced, especially for 50% and 75% of Na concentration. Consequently, the estimated ZT value of about 0.75 at room temperature proves that Na doped metal LaS makes it a promising candidate for thermoelectric applications.

A spatially augmented reality sketching interface for architectural daylighting design.

PubMed

Sheng, Yu; Yapo, Theodore C; Young, Christopher; Cutler, Barbara

2011-01-01

We present an application of interactive global illumination and spatially augmented reality to architectural daylight modeling that allows designers to explore alternative designs and new technologies for improving the sustainability of their buildings. Images of a model in the real world, captured by a camera above the scene, are processed to construct a virtual 3D model. To achieve interactive rendering rates, we use a hybrid rendering technique, leveraging radiosity to simulate the interreflectance between diffuse patches and shadow volumes to generate per-pixel direct illumination. The rendered images are then projected on the real model by four calibrated projectors to help users study the daylighting illumination. The virtual heliodon is a physical design environment in which multiple designers, a designer and a client, or a teacher and students can gather to experience animated visualizations of the natural illumination within a proposed design by controlling the time of day, season, and climate. Furthermore, participants may interactively redesign the geometry and materials of the space by manipulating physical design elements and see the updated lighting simulation. © 2011 IEEE Published by the IEEE Computer Society

Real-time advanced spinal surgery via visible patient model and augmented reality system.

PubMed

Wu, Jing-Ren; Wang, Min-Liang; Liu, Kai-Che; Hu, Ming-Hsien; Lee, Pei-Yuan

2014-03-01

This paper presents an advanced augmented reality system for spinal surgery assistance, and develops entry-point guidance prior to vertebroplasty spinal surgery. Based on image-based marker detection and tracking, the proposed camera-projector system superimposes pre-operative 3-D images onto patients. The patients' preoperative 3-D image model is registered by projecting it onto the patient such that the synthetic 3-D model merges with the real patient image, enabling the surgeon to see through the patients' anatomy. The proposed method is much simpler than heavy and computationally challenging navigation systems, and also reduces radiation exposure. The system is experimentally tested on a preoperative 3D model, dummy patient model and animal cadaver model. The feasibility and accuracy of the proposed system is verified on three patients undergoing spinal surgery in the operating theater. The results of these clinical trials are extremely promising, with surgeons reporting favorably on the reduced time of finding a suitable entry point and reduced radiation dose to patients. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

The PAW/GIPAW approach for computing NMR parameters: a new dimension added to NMR study of solids.

PubMed

Charpentier, Thibault

2011-07-01

In 2001, Mauri and Pickard introduced the gauge including projected augmented wave (GIPAW) method that enabled for the first time the calculation of all-electron NMR parameters in solids, i.e. accounting for periodic boundary conditions. The GIPAW method roots in the plane wave pseudopotential formalism of the density functional theory (DFT), and avoids the use of the cluster approximation. This method has undoubtedly revitalized the interest in quantum chemical calculations in the solid-state NMR community. It has quickly evolved and improved so that the calculation of the key components of NMR interactions, namely the shielding and electric field gradient tensors, has now become a routine for most of the common nuclei studied in NMR. Availability of reliable implementations in several software packages (CASTEP, Quantum Espresso, PARATEC) make its usage more and more increasingly popular, maybe indispensable in near future for all material NMR studies. The majority of nuclei of the periodic table have already been investigated by GIPAW, and because of its high accuracy it is quickly becoming an essential tool for interpreting and understanding experimental NMR spectra, providing reliable assignments of the observed resonances to crystallographic sites or enabling a priori prediction of NMR data. The continuous increase of computing power makes ever larger (and thus more realistic) systems amenable to first-principles analysis. In the near future perspectives, as the incorporation of dynamical effects and/or disorder are still at their early developments, these areas will certainly be the prime target. Copyright © 2011 Elsevier Inc. All rights reserved.

Asynchronous arterial systolic expansion as a marker of vascular aging: assessment of the carotid artery with velocity vector imaging.

PubMed

Yang, Woo-In; Shim, Chi Y; Bang, Woo D; Oh, Chang M; Chang, Hyuk J; Chung, Namsik; Ha, Jong-Won

2011-12-01

Arterial elastic properties change with aging. Measurements of pulse wave velocity and augmentation index are useful for the evaluation of arterial stiffness. However, they likely represent only global characteristics of the arterial tree rather than local vascular alterations. The aim of this study was to evaluate whether local vascular properties assessed by velocity vector imaging differed with aging. Vascular properties of carotid arteries with ages were assessed in 100 healthy volunteers (52 men) ranging from 20 to 68 years using velocity vector imaging. The peak circumferential strain and strain rate of the six segments in left common carotid arteries were analyzed and the standard deviation of the time to peak circumferential strain and strain rate of the six segments, representing the synchronicity of the arterial expansion, were calculated. Central blood pressure, augmentation index and pulse wave velocity were assessed by commercially available radial artery tonometry, the SphygmoCor system (AtCor Medical, West Ryde, Australia). A validated generalized transfer function was used to acquire the central aortic pressures and pressure waveforms. Pulse wave velocity, augmentation index and velocity vector imaging parameters showed significant changes with age. However, the age-related changes in pulse wave velocity, augmentation index and velocity vector imaging parameters were different. The increase in pulse wave velocity was more prominent in older individuals, whereas the changes in augmentation index and carotid strain and strain rate were evident earlier, at the age of 30 years. Unlike augmentation index, which showed little change in older individuals, the standard deviation of time to peak strain and strain rate showed a steady increase from younger to older individuals. Asynchronous arterial expansion could be a useful discriminative marker of vascular aging independent of individual's age.

Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration.

PubMed

Widdifield, Cory M; Moudrakovski, Igor; Bryce, David L

2014-07-14

Calcium is the 5th most abundant element on earth, and is found in numerous biological tissues, proteins, materials, and increasingly in catalysts. However, due to a number of unfavourable nuclear properties, such as a low magnetogyric ratio, very low natural abundance, and its nuclear electric quadrupole moment, development of solid-state (43)Ca NMR has been constrained relative to similar nuclides. In this study, 12 commonly-available calcium compounds are analyzed via(43)Ca solid-state NMR and the information which may be obtained by the measurement of both the (43)Ca electric field gradient (EFG) and chemical shift tensors (the latter of which are extremely rare with only a handful of literature examples) is discussed. Combined with density functional theory (DFT) computations, this 'tensor interplay' is, for the first time for (43)Ca, illustrated to be diagnostic in distinguishing polymorphs (e.g., calcium formate), and the degree of hydration (e.g., CaCl2·2H2O and calcium tartrate tetrahydrate). For Ca(OH)2, we outline the first example of (1)H to (43)Ca cross-polarization on a sample at natural abundance in (43)Ca. Using prior knowledge of the relationship between the isotropic calcium chemical shift and the calcium quadrupolar coupling constant (CQ) with coordination number, we postulate the coordination number in a sample of calcium levulinate dihydrate, which does not have a known crystal structure. Natural samples of CaCO3 (aragonite polymorph) are used to show that the synthetic structure is present in nature. Gauge-including projector augmented-wave (GIPAW) DFT computations using accepted crystal structures for many of these systems generally result in calculated NMR tensor parameters which are in very good agreement with the experimental observations. This combination of (43)Ca NMR measurements with GIPAW DFT ultimately allows us to establish clear correlations between various solid-state (43)Ca NMR observables and selected structural parameters, such as unit cell dimensions and average Ca-O bond distances.

Aortic stiffness predicts functional outcome in patients after ischemic stroke.

PubMed

Gasecki, Dariusz; Rojek, Agnieszka; Kwarciany, Mariusz; Kubach, Marlena; Boutouyrie, Pierre; Nyka, Walenty; Laurent, Stephane; Narkiewicz, Krzysztof

2012-02-01

Increased aortic stiffness (measured by carotid-femoral pulse wave velocity) and central augmentation index have been shown to independently predict cardiovascular events, including stroke. We studied whether pulse wave velocity and central augmentation index predict functional outcome after ischemic stroke. In a prospective study, we enrolled 99 patients with acute ischemic stroke (age 63.7 ± 12.4 years, admission National Institutes of Health Stroke Scale score 6.6 ± 6.6, mean ± SD). Carotid-femoral pulse wave velocity and central augmentation index (SphygmoCor) were measured 1 week after stroke onset. Functional outcome was evaluated 90 days after stroke using the modified Rankin Scale with modified Rankin Scale score of 0 to 1 considered an excellent outcome. In univariate analysis, low carotid-femoral pulse wave velocity (P=0.000001) and low central augmentation index (P=0.028) were significantly associated with excellent stroke outcome. Age, severity of stroke, presence of previous stroke, diabetes, heart rate, and peripheral pressures also predicted stroke functional outcome. In multivariate analysis, the predictive value of carotid-femoral pulse wave velocity (<9.4 m/s) remained significant (OR, 0.21; 95% CI, 0.06-0.79; P=0.02) after adjustment for age, National Institutes of Health Stroke Scale score on admission, and presence of previous stroke. By contrast, central augmentation index had no significant predictive value after adjustment. This study indicates that aortic stiffness is an independent predictor of functional outcome in patients with acute ischemic stroke.

Arterial wave reflection and aortic valve calcification in an elderly community-based cohort.

PubMed

Sera, Fusako; Russo, Cesare; Iwata, Shinichi; Jin, Zhezhen; Rundek, Tatjana; Elkind, Mitchell S V; Homma, Shunichi; Sacco, Ralph L; Di Tullio, Marco R

2015-04-01

Aortic valve calcification (AVC) without stenosis is common in the elderly, is associated with cardiovascular morbidity and mortality, and may progress to aortic valve stenosis. Arterial stiffness and pulse-wave reflection are important components of proximal aortic hemodynamics, but their relationship with AVC is not established. To investigate the relationship of arterial wave reflection and stiffness with AVC, pulse wave analysis and AVC evaluation by echocardiography were performed in 867 participants from the Cardiovascular Abnormalities and Brain Lesions study. Participants were divided into four categories on the basis of the severity and extent of AVC: (1) none or mild focal AVC, (2) mild diffuse AVC, (3) moderate to severe focal AVC, and (4) moderate to severe diffuse AVC. Central blood pressures and pulse pressure, total arterial compliance, augmentation index, and time to wave reflection were assessed using applanation tonometry. Indicators of arterial stiffness and wave reflection were significantly associated with AVC severity, except for central systolic and diastolic pressures and time to reflection. After adjustment for pertinent covariates (age, sex, race/ethnicity, and estimated glomerular filtration rate), only augmentation pressure (P = .02) and augmentation index (P = .002) were associated with the severity of AVC. Multivariate logistic regression analysis revealed that augmentation pressure (odds ratio per mm Hg, 1.14; 95% confidence interval, 1.02-1.27; P = .02) and augmentation index (odds ratio per percentage point, 1.07; 95% confidence interval, 1.01-1.13; P = .02) were associated with an increased risk for moderate to severe diffuse AVC, even when central blood pressure value was included in the same model. Arterial wave reflection is associated with AVC severity, independent of blood pressure values. Increased contribution of wave reflection to central blood pressure could be involved in the process leading to AVC. Copyright © 2015 American Society of Echocardiography. Published by Elsevier Inc. All rights reserved.

13C and 19F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles.

PubMed

Szell, Patrick M J; Gabriel, Shaina A; Gill, Russell D D; Wan, Shirley Y H; Gabidullin, Bulat; Bryce, David L

2017-03-01

Halogen bonding is a noncovalent interaction between the electrophilic region of a halogen (σ-hole) and an electron donor. We report a crystallographic and structural analysis of halogen-bonded compounds by applying a combined X-ray diffraction (XRD) and solid-state nuclear magnetic resonance (SSNMR) approach. Single-crystal XRD was first used to characterize the halogen-bonded cocrystals formed between two fluorinated halogen-bond donors (1,4-diiodotetrafluorobenzene and 1,3,5-trifluoro-2,4,6-triiodobenzene) and several nitrogen-containing heterocycles (acridine, 1,10-phenanthroline, 2,3,5,6-tetramethylpyrazine, and hexamethylenetetramine). New structures are reported for the following three cocrystals, all in the P2 1 /c space group: acridine-1,3,5-trifluoro-2,4,6-triiodobenzene (1/1), C 6 F 3 I 3 ·C 13 H 9 N, 1,10-phenanthroline-1,3,5-trifluoro-2,4,6-triiodobenzene (1/1), C 6 F 3 I 3 ·C 12 H 8 N 2 , and 2,3,5,6-tetramethylpyrazine-1,3,5-trifluoro-2,4,6-triiodobenzene (1/1), C 6 F 3 I 3 ·C 8 H 12 N 2 . 13 C and 19 F solid-state magic-angle spinning (MAS) NMR is shown to be a convenient method to characterize the structural features of the halogen-bond donor and acceptor, with chemical shifts attributable to cocrystal formation observed in the spectra of both nuclides. Cross polarization (CP) from 19 F to 13 C results in improved spectral sensitivity in characterizing the perfluorinated halogen-bond donor when compared to conventional 1 H CP. Gauge-including projector-augmented wave density functional theory (GIPAW DFT) calculations of magnetic shielding constants, along with optimization of the XRD structures, provide a final set of structures in best agreement with the experimental 13 C and 19 F chemical shifts. Data for carbons bonded to iodine remain outliers due to well-known relativistic effects.

Simultaneous Dual Species Matter Wave Interferometry

NASA Astrophysics Data System (ADS)

Schlippert, Dennis; Albers, Henning; Richardson, Logan; Meiners, Christian; Hartwig, Jonas; Ertmer, Wolfgang; Rasel, Ernst

2014-05-01

We report on the first realization of a simultaneous 39K-87Rb-dual species matter wave interferometer measuring gravitational acceleration with the aim to test Einstein's Equivalence Principle (EEP). Compared to classical tests such as torsion pendulum experiments and Lunar Laser Ranging, chemical elements suitable for performing matter wave interferometry can provide complementary information. We show the performance of our apparatus and discuss current limitations and future improvements towards highly sensitive matter wave tests of EEP.

Thrust Augmentation Measurements for a Pulse Detonation Engine Driven Ejector

NASA Technical Reports Server (NTRS)

Pal, S.; Santoro, Robert J.; Shehadeh, R.; Saretto, S.; Lee, S.-Y.

2005-01-01

Thrust augmentation results of an ongoing study of pulse detonation engine driven ejectors are presented and discussed. The experiments were conducted using a pulse detonation engine (PDE) setup with various ejector configurations. The PDE used in these experiments utilizes ethylene (C2H4) as the fuel, and an equi-molar mixture of oxygen and nitrogen as the oxidizer at an equivalence ratio of one. High fidelity thrust measurements were made using an integrated spring damper system. The baseline thrust of the PDE engine was first measured and agrees with experimental and modeling results found in the literature. Thrust augmentation measurements were then made for constant diameter ejectors. The parameter space for the study included ejector length, PDE tube exit to ejector tube inlet overlap distance, and straight versus rounded ejector inlets. The relationship between the thrust augmentation results and various physical phenomena is described. To further understand the flow dynamics, shadow graph images of the exiting shock wave front from the PDE were also made. For the studied parameter space, the results showed a maximum augmentation of 40%. Further increase in augmentation is possible if the geometry of the ejector is tailored, a topic currently studied by numerous groups in the field.

Augmented shock wave fracture/severance of materials

NASA Technical Reports Server (NTRS)

Schimmel, Morry L. (Inventor); Bement, Laurence J. (Inventor)

1995-01-01

The present invention related generally to severing materials, and more particularly to severing or weakening materials through explosively induced, augmented shock waves. Explosive cords are placed in grooves on the upper surface of the material to be severed or weakened. The explosive cords are initiated simultaneously to introduce explosive shock waves into the material. These shock waves progress toward the centerline between the explosive cords and the lower surface of the material. Intersecting and reflected waves produce a rarefaction zone on the centerline to fail the material in tension. A groove may also be cut in the lower surface of the material to aid in severing or weakening the material.

A surgical robot with augmented reality visualization for stereoelectroencephalography electrode implantation.

PubMed

Zeng, Bowei; Meng, Fanle; Ding, Hui; Wang, Guangzhi

2017-08-01

Using existing stereoelectroencephalography (SEEG) electrode implantation surgical robot systems, it is difficult to intuitively validate registration accuracy and display the electrode entry points (EPs) and the anatomical structure around the electrode trajectories in the patient space to the surgeon. This paper proposes a prototype system that can realize video see-through augmented reality (VAR) and spatial augmented reality (SAR) for SEEG implantation. The system helps the surgeon quickly and intuitively confirm the registration accuracy, locate EPs and visualize the internal anatomical structure in the image space and patient space. We designed and developed a projector-camera system (PCS) attached to the distal flange of a robot arm. First, system calibration is performed. Second, the PCS is used to obtain the point clouds of the surface of the patient's head, which are utilized for patient-to-image registration. Finally, VAR is produced by merging the real-time video of the patient and the preoperative three-dimensional (3D) operational planning model. In addition, SAR is implemented by projecting the planning electrode trajectories and local anatomical structure onto the patient's scalp. The error of registration, the electrode EPs and the target points are evaluated on a phantom. The fiducial registration error is [Formula: see text] mm (max 1.22 mm), and the target registration error is [Formula: see text] mm (max 1.18 mm). The projection overlay error is [Formula: see text] mm, and the TP error after the pre-warped projection is [Formula: see text] mm. The TP error caused by a surgeon's viewpoint deviation is also evaluated. The presented system can help surgeons quickly verify registration accuracy during SEEG procedures and can provide accurate EP locations and internal structural information to the surgeon. With more intuitive surgical information, the surgeon may have more confidence and be able to perform surgeries with better outcomes.

Liquid crystal true 3D displays for augmented reality applications

NASA Astrophysics Data System (ADS)

Li, Yan; Liu, Shuxin; Zhou, Pengcheng; Chen, Quanming; Su, Yikai

2018-02-01

Augmented reality (AR) technology, which integrates virtual computer-generated information into the real world scene, is believed to be the next-generation human-machine interface. However, most AR products adopt stereoscopic 3D display technique, which causes the accommodation-vergence conflict. To solve this problem, we have proposed two approaches. The first is a multi-planar volumetric display using fast switching polymer-stabilized liquid crystal (PSLC) films. By rapidly switching the films between scattering and transparent states while synchronizing with a high-speed projector, the 2D slices of a 3D volume could be displayed in time sequence. We delved into the research on developing high-performance PSLC films in both normal mode and reverse mode; moreover, we also realized the demonstration of four-depth AR images with correct accommodation cues. For the second approach, we realized a holographic AR display using digital blazed gratings and a 4f system to eliminate zero-order and higher-order noise. With a 4k liquid crystal on silicon device, we achieved a field of view (FOV) of 32 deg. Moreover, we designed a compact waveguidebased holographic 3D display. In the design, there are two holographic optical elements (HOEs), each of which functions as a diffractive grating and a Fresnel lens. Because of the grating effect, holographic 3D image light is coupled into and decoupled out of the waveguide by modifying incident angles. Because of the lens effect, the collimated zero order light is focused at a point, and got filtered out. The optical power of the second HOE also helps enlarge FOV.

GPU-accelerated iterative reconstruction from Compton scattered data using a matched pair of conic projector and backprojector.

PubMed

Nguyen, Van-Giang; Lee, Soo-Jin

2016-07-01

Iterative reconstruction from Compton scattered data is known to be computationally more challenging than that from conventional line-projection based emission data in that the gamma rays that undergo Compton scattering are modeled as conic projections rather than line projections. In conventional tomographic reconstruction, to parallelize the projection and backprojection operations using the graphics processing unit (GPU), approximated methods that use an unmatched pair of ray-tracing forward projector and voxel-driven backprojector have been widely used. In this work, we propose a new GPU-accelerated method for Compton camera reconstruction which is more accurate by using exactly matched pair of projector and backprojector. To calculate conic forward projection, we first sample the cone surface into conic rays and accumulate the intersecting chord lengths of the conic rays passing through voxels using a fast ray-tracing method (RTM). For conic backprojection, to obtain the true adjoint of the conic forward projection, while retaining the computational efficiency of the GPU, we use a voxel-driven RTM which is essentially the same as the standard RTM used for the conic forward projector. Our simulation results show that, while the new method is about 3 times slower than the approximated method, it is still about 16 times faster than the CPU-based method without any loss of accuracy. The net conclusion is that our proposed method is guaranteed to retain the reconstruction accuracy regardless of the number of iterations by providing a perfectly matched projector-backprojector pair, which makes iterative reconstruction methods for Compton imaging faster and more accurate. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Fast 3D NIR systems for facial measurement and lip-reading

NASA Astrophysics Data System (ADS)

Brahm, Anika; Ramm, Roland; Heist, Stefan; Rulff, Christian; Kühmstedt, Peter; Notni, Gunther

2017-05-01

Structured-light projection is a well-established optical method for the non-destructive contactless three-dimensional (3D) measurement of object surfaces. In particular, there is a great demand for accurate and fast 3D scans of human faces or facial regions of interest in medicine, safety, face modeling, games, virtual life, or entertainment. New developments of facial expression detection and machine lip-reading can be used for communication tasks, future machine control, or human-machine interactions. In such cases, 3D information may offer more detailed information than 2D images which can help to increase the power of current facial analysis algorithms. In this contribution, we present new 3D sensor technologies based on three different methods of near-infrared projection technologies in combination with a stereo vision setup of two cameras. We explain the optical principles of an NIR GOBO projector, an array projector and a modified multi-aperture projection method and compare their performance parameters to each other. Further, we show some experimental measurement results of applications where we realized fast, accurate, and irritation-free measurements of human faces.

Role of Suzanne Mubarak Science Exploration Center in Motivating Physics Learning (abstract)

NASA Astrophysics Data System (ADS)

Mohsen, Mona

2009-04-01

The role of Science Exploration centers to promote learning ``beyond school walls'' is demonstrated. The Suzane Mubarak Science Exploration Center (www.smsec.com) at Hadaek El Kobba, Cairo, was inaugurated in 1998 with the assistance of Zusane Mubarak, the first lady of Egypt and the minister of education. It was the first interactive science and technology center in Egypt. After 10 years, the number of centers has increased to 33 nationwide. Since its inauguration the center has received over 3 million visitors. Through different facilities, such as the internet, science cities, multimedia, and virtual reality programs, basic principles of science are simplified and their technological applications in our daily lives are explored. These facilities are fully equipped with new media such as video conferencing, videotapes, overhead projectors, data shows, and libraries, as well as demonstration tools for basic science. The main objectives of the science exploration centers are discussed such as: (1) curricula development for on-line learning; (2) integration of e-learning programs into basic science (physics, mathematics, chemistry, and biology) and (3) workshops and organizations for students, teachers, and communities dealing with basic science programs.

Energetics of halogen impurities in thorium dioxide

NASA Astrophysics Data System (ADS)

Kuganathan, Navaratnarajah; Ghosh, Partha S.; Arya, Ashok K.; Dey, Gautam K.; Grimes, Robin W.

2017-11-01

Defect energies for halogen impurity atoms (Cl, Br and I) in thoria are calculated using the generalized gradient approximation and projector augmented plane wave potentials under the framework of density functional theory. The energy to place a halogen atom at a pre-existing lattice site is the incorporation energy. Seven sites are considered: octahedral interstitial, O vacancy, Th vacancy, Th-O di-vacancy cluster (DV) and the three O-Th-O tri-vacancy cluster (NTV) configurations. For point defects and vacancy clusters, neutral and all possible defect charge states up to full formal charge are considered. The most favourable incorporation site for Cl is the singly charged positive oxygen vacancy while for Br and I it is the NTV1 cluster. By considering the energy to form the defect sites, solution energies are generated. These show that in both ThO2-x and ThO2 the most favourable solution equilibrium site for halides is the single positively charged oxygen vacancy (although in ThO2, I demonstrates the same solubility in the NTV1 and DV clusters). Solution energies are much lower in ThO2-x than in ThO2 indicating that stoichiometry is a significant factor in determining solubility. In ThO2, all three halogens are highly insoluble and in ThO2-x Br and I remain insoluble. Although ½Cl2 is soluble in ThO2-x alternative phases such as ZrCl4 exist which are of lower energy.

Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach

NASA Astrophysics Data System (ADS)

Sander, Tobias; Kresse, Georg

2017-02-01

Linear optical properties can be calculated by solving the time-dependent density functional theory equations. Linearization of the equation of motion around the ground state orbitals results in the so-called Casida equation, which is formally very similar to the Bethe-Salpeter equation. Alternatively one can determine the spectral functions by applying an infinitely short electric field in time and then following the evolution of the electron orbitals and the evolution of the dipole moments. The long wavelength response function is then given by the Fourier transformation of the evolution of the dipole moments in time. In this work, we compare the results and performance of these two approaches for the projector augmented wave method. To allow for large time steps and still rely on a simple difference scheme to solve the differential equation, we correct for the errors in the frequency domain, using a simple analytic equation. In general, we find that both approaches yield virtually indistinguishable results. For standard density functionals, the time evolution approach is, with respect to the computational performance, clearly superior compared to the solution of the Casida equation. However, for functionals including nonlocal exchange, the direct solution of the Casida equation is usually much more efficient, even though it scales less beneficial with the system size. We relate this to the large computational prefactors in evaluating the nonlocal exchange, which renders the time evolution algorithm fairly inefficient.

Acoustically enhanced heat exchange and drying apparatus

DOEpatents

Bramlette, T. Tazwell; Keller, Jay O.

1989-01-01

A heat transfer apparatus includes a first chamber having a first heat transfer gas inlet, a second heat transfer gas inlet, and an outlet. A first heat transfer gas source provides a first gas flow to the first chamber through the first heat transfer gas inlet. A second gas flow through a second chamber connected to the side of the first chamber, generates acoustic waves which bring about acoustical coupling of the first and second gases in the acoustically augmented first chamber. The first chamber may also include a material inlet for receiving material to be dried, in which case the gas outlet serves as a dried material and gas outlet.

Some Basic Concepts of Wave-Particle Interactions in Collisionless Plasmas

NASA Technical Reports Server (NTRS)

Lakhina, Gurbax S.; Tsurutani, Bruce T.

1997-01-01

The physical concepts of wave-particle interactions in a collisionless plasma are developed from first principles. Using the Lorentz force, starting with the concepts of gyromotion, particle mirroring and the loss-cone, normal and anomalous cyclotron resonant interactions, pitch-angle scattering, and cross-field diffusion are developed.

First Search for Nontensorial Gravitational Waves from Known Pulsars

NASA Astrophysics Data System (ADS)

Abbott, B. P.; Abbott, R.; Abbott, T. D.; Acernese, F.; Ackley, K.; Adams, C.; Adams, T.; Addesso, P.; Adhikari, R. X.; Adya, V. B.; Affeldt, C.; Afrough, M.; Agarwal, B.; Agathos, M.; Agatsuma, K.; Aggarwal, N.; Aguiar, O. D.; Aiello, L.; Ain, A.; Ajith, P.; Allen, G.; Allocca, A.; Altin, P. A.; Amato, A.; Ananyeva, A.; Anderson, S. B.; Anderson, W. G.; Antier, S.; Appert, S.; Arai, K.; Araya, M. C.; Areeda, J. S.; Arnaud, N.; Arun, K. G.; Ascenzi, S.; Ashton, G.; Ast, M.; Aston, S. M.; Astone, P.; Aufmuth, P.; Aulbert, C.; AultONeal, K.; Avila-Alvarez, A.; Babak, S.; Bacon, P.; Bader, M. K. M.; Bae, S.; Baker, P. T.; Baldaccini, F.; Ballardin, G.; Ballmer, S. W.; Banagiri, S.; Barayoga, J. C.; Barclay, S. E.; Barish, B. C.; Barker, D.; Barone, F.; Barr, B.; Barsotti, L.; Barsuglia, M.; Barta, D.; Bartlett, J.; Bartos, I.; Bassiri, R.; Basti, A.; Batch, J. C.; Baune, C.; Bawaj, M.; Bazzan, M.; Bécsy, B.; Beer, C.; Bejger, M.; Belahcene, I.; Bell, A. S.; Berger, B. K.; Bergmann, G.; Berry, C. P. L.; Bersanetti, D.; Bertolini, A.; Betzwieser, J.; Bhagwat, S.; Bhandare, R.; Bilenko, I. A.; Billingsley, G.; Billman, C. R.; Birch, J.; Birney, R.; Birnholtz, O.; Biscans, S.; Bisht, A.; Bitossi, M.; Biwer, C.; Bizouard, M. A.; Blackburn, J. K.; Blackman, J.; Blair, C. D.; Blair, D. G.; Blair, R. M.; Bloemen, S.; Bock, O.; Bode, N.; Boer, M.; Bogaert, G.; Bohe, A.; Bondu, F.; Bonnand, R.; Boom, B. A.; Bork, R.; Boschi, V.; Bose, S.; Bouffanais, Y.; Bozzi, A.; Bradaschia, C.; Brady, P. R.; Braginsky, V. B.; Branchesi, M.; Brau, J. E.; Briant, T.; Brillet, A.; Brinkmann, M.; Brisson, V.; Brockill, P.; Broida, J. E.; Brooks, A. F.; Brown, D. A.; Brown, D. D.; Brown, N. M.; Brunett, S.; Buchanan, C. C.; Buikema, A.; Bulik, T.; Bulten, H. J.; Buonanno, A.; Buskulic, D.; Buy, C.; Byer, R. L.; Cabero, M.; Cadonati, L.; Cagnoli, G.; Cahillane, C.; Calderón Bustillo, J.; Callister, T. A.; Calloni, E.; Camp, J. B.; Canepa, M.; Canizares, P.; Cannon, K. C.; Cao, H.; Cao, J.; Capano, C. D.; Capocasa, E.; Carbognani, F.; Caride, S.; Carney, M. F.; Casanueva Diaz, J.; Casentini, C.; Caudill, S.; Cavaglià, M.; Cavalier, F.; Cavalieri, R.; Cella, G.; Cepeda, C. B.; Cerboni Baiardi, L.; Cerretani, G.; Cesarini, E.; Chamberlin, S. J.; Chan, M.; Chao, S.; Charlton, P.; Chassande-Mottin, E.; Chatterjee, D.; Cheeseboro, B. D.; Chen, H. Y.; Chen, Y.; Cheng, H.-P.; Chincarini, A.; Chiummo, A.; Chmiel, T.; Cho, H. S.; Cho, M.; Chow, J. H.; Christensen, N.; Chu, Q.; Chua, A. J. K.; Chua, S.; Chung, A. K. W.; Chung, S.; Ciani, G.; Ciolfi, R.; Cirelli, C. E.; Cirone, A.; Clara, F.; Clark, J. A.; Cleva, F.; Cocchieri, C.; Coccia, E.; Cohadon, P.-F.; Colla, A.; Collette, C. G.; Cominsky, L. R.; Constancio, M.; Conti, L.; Cooper, S. J.; Corban, P.; Corbitt, T. R.; Corley, K. R.; Cornish, N.; Corsi, A.; Cortese, S.; Costa, C. A.; Coughlin, M. W.; Coughlin, S. B.; Coulon, J.-P.; Countryman, S. T.; Couvares, P.; Covas, P. B.; Cowan, E. E.; Coward, D. M.; Cowart, M. J.; Coyne, D. C.; Coyne, R.; Creighton, J. D. E.; Creighton, T. D.; Cripe, J.; Crowder, S. G.; Cullen, T. J.; Cumming, A.; Cunningham, L.; Cuoco, E.; Canton, T. Dal; Danilishin, S. L.; D'Antonio, S.; Danzmann, K.; Dasgupta, A.; Da Silva Costa, C. F.; Dattilo, V.; Dave, I.; Davier, M.; Davis, D.; Daw, E. J.; Day, B.; De, S.; DeBra, D.; Degallaix, J.; De Laurentis, M.; Deléglise, S.; Del Pozzo, W.; Denker, T.; Dent, T.; Dergachev, V.; De Rosa, R.; DeRosa, R. T.; DeSalvo, R.; Devenson, J.; Devine, R. C.; Dhurandhar, S.; Díaz, M. C.; Di Fiore, L.; Di Giovanni, M.; Di Girolamo, T.; Di Lieto, A.; Di Pace, S.; Di Palma, I.; Di Renzo, F.; Doctor, Z.; Dolique, V.; Donovan, F.; Dooley, K. L.; Doravari, S.; Dorrington, I.; Douglas, R.; Dovale Álvarez, M.; Downes, T. P.; Drago, M.; Drever, R. W. P.; Driggers, J. C.; Du, Z.; Ducrot, M.; Duncan, J.; Dwyer, S. E.; Edo, T. B.; Edwards, M. C.; Effler, A.; Eggenstein, H.-B.; Ehrens, P.; Eichholz, J.; Eikenberry, S. S.; Eisenstein, R. A.; Essick, R. C.; Etienne, Z. B.; Etzel, T.; Evans, M.; Evans, T. M.; Factourovich, M.; Fafone, V.; Fair, H.; Fairhurst, S.; Fan, X.; Farinon, S.; Farr, B.; Farr, W. M.; Fauchon-Jones, E. J.; Favata, M.; Fays, M.; Fehrmann, H.; Feicht, J.; Fejer, M. M.; Fernandez-Galiana, A.; Ferrante, I.; Ferreira, E. C.; Ferrini, F.; Fidecaro, F.; Fiori, I.; Fiorucci, D.; Fisher, R. P.; Flaminio, R.; Fletcher, M.; Fong, H.; Forsyth, P. W. F.; Forsyth, S. S.; Fournier, J.-D.; Frasca, S.; Frasconi, F.; Frei, Z.; Freise, A.; Frey, R.; Frey, V.; Fries, E. M.; Fritschel, P.; Frolov, V. V.; Fulda, P.; Fyffe, M.; Gabbard, H.; Gabel, M.; Gadre, B. U.; Gaebel, S. M.; Gair, J. R.; Gammaitoni, L.; Ganija, M. R.; Gaonkar, S. G.; Garufi, F.; Gaudio, S.; Gaur, G.; Gayathri, V.; Gehrels, N.; Gemme, G.; Genin, E.; Gennai, A.; George, D.; George, J.; Gergely, L.; Germain, V.; Ghonge, S.; Ghosh, Abhirup; Ghosh, Archisman; Ghosh, S.; Giaime, J. A.; Giardina, K. D.; Giazotto, A.; Gill, K.; Glover, L.; Goetz, E.; Goetz, R.; Gomes, S.; González, G.; Gonzalez Castro, J. M.; Gopakumar, A.; Gorodetsky, M. L.; Gossan, S. E.; Gosselin, M.; Gouaty, R.; Grado, A.; Graef, C.; Granata, M.; Grant, A.; Gras, S.; Gray, C.; Greco, G.; Green, A. C.; Groot, P.; Grote, H.; Grunewald, S.; Gruning, P.; Guidi, G. M.; Guo, X.; Gupta, A.; Gupta, M. K.; Gushwa, K. E.; Gustafson, E. K.; Gustafson, R.; Hall, B. R.; Hall, E. D.; Hammond, G.; Haney, M.; Hanke, M. M.; Hanks, J.; Hanna, C.; Hannuksela, O. A.; Hanson, J.; Hardwick, T.; Harms, J.; Harry, G. M.; Harry, I. W.; Hart, M. J.; Haster, C.-J.; Haughian, K.; Healy, J.; Heidmann, A.; Heintze, M. C.; Heitmann, H.; Hello, P.; Hemming, G.; Hendry, M.; Heng, I. S.; Hennig, J.; Henry, J.; Heptonstall, A. W.; Heurs, M.; Hild, S.; Hoak, D.; Hofman, D.; Holt, K.; Holz, D. E.; Hopkins, P.; Horst, C.; Hough, J.; Houston, E. A.; Howell, E. J.; Hu, Y. M.; Huerta, E. A.; Huet, D.; Hughey, B.; Husa, S.; Huttner, S. H.; Huynh-Dinh, T.; Indik, N.; Ingram, D. R.; Inta, R.; Intini, G.; Isa, H. N.; Isac, J.-M.; Isi, M.; Iyer, B. R.; Izumi, K.; Jacqmin, T.; Jani, K.; Jaranowski, P.; Jawahar, S.; Jiménez-Forteza, F.; Johnson, W. W.; Jones, D. I.; Jones, R.; Jonker, R. J. G.; Ju, L.; Junker, J.; Kalaghatgi, C. V.; Kalogera, V.; Kandhasamy, S.; Kang, G.; Kanner, J. B.; Karki, S.; Karvinen, K. S.; Kasprzack, M.; Katolik, M.; Katsavounidis, E.; Katzman, W.; Kaufer, S.; Kawabe, K.; Kéfélian, F.; Keitel, D.; Kemball, A. J.; Kennedy, R.; Kent, C.; Key, J. S.; Khalili, F. Y.; Khan, I.; Khan, S.; Khan, Z.; Khazanov, E. A.; Kijbunchoo, N.; Kim, Chunglee; Kim, J. C.; Kim, W.; Kim, W. S.; Kim, Y.-M.; Kimbrell, S. J.; King, E. J.; King, P. J.; Kirchhoff, R.; Kissel, J. S.; Kleybolte, L.; Klimenko, S.; Koch, P.; Koehlenbeck, S. M.; Koley, S.; Kondrashov, V.; Kontos, A.; Korobko, M.; Korth, W. Z.; Kowalska, I.; Kozak, D. B.; Krämer, C.; Kringel, V.; Krishnan, B.; Królak, A.; Kuehn, G.; Kumar, P.; Kumar, R.; Kumar, S.; Kuo, L.; Kutynia, A.; Kwang, S.; Lackey, B. D.; Lai, K. H.; Landry, M.; Lang, R. N.; Lange, J.; Lantz, B.; Lanza, R. K.; Lartaux-Vollard, A.; Lasky, P. D.; Laxen, M.; Lazzarini, A.; Lazzaro, C.; Leaci, P.; Leavey, S.; Lee, C. H.; Lee, H. K.; Lee, H. M.; Lee, H. W.; Lee, K.; Lehmann, J.; Lenon, A.; Leonardi, M.; Leroy, N.; Letendre, N.; Levin, Y.; Li, T. G. F.; Libson, A.; Littenberg, T. B.; Liu, J.; Lo, R. K. L.; Lockerbie, N. A.; London, L. T.; Lord, J. E.; Lorenzini, M.; Loriette, V.; Lormand, M.; Losurdo, G.; Lough, J. D.; Lousto, C. O.; Lovelace, G.; Lück, H.; Lumaca, D.; Lundgren, A. P.; Lynch, R.; Ma, Y.; Macfoy, S.; Machenschalk, B.; MacInnis, M.; Macleod, D. M.; Magaña Hernandez, I.; Magaña-Sandoval, F.; Magaña Zertuche, L.; Magee, R. M.; Majorana, E.; Maksimovic, I.; Man, N.; Mandic, V.; Mangano, V.; Mansell, G. L.; Manske, M.; Mantovani, M.; Marchesoni, F.; Marion, F.; Márka, S.; Márka, Z.; Markakis, C.; Markosyan, A. S.; Maros, E.; Martelli, F.; Martellini, L.; Martin, I. W.; Martynov, D. V.; Mason, K.; Masserot, A.; Massinger, T. J.; Masso-Reid, M.; Mastrogiovanni, S.; Matas, A.; Matichard, F.; Matone, L.; Mavalvala, N.; Mazumder, N.; McCarthy, R.; McClelland, D. E.; McCormick, S.; McCuller, L.; McGuire, S. C.; McIntyre, G.; McIver, J.; McManus, D. J.; McRae, T.; McWilliams, S. T.; Meacher, D.; Meadors, G. D.; Meidam, J.; Mejuto-Villa, E.; Melatos, A.; Mendell, G.; Mercer, R. A.; Merilh, E. L.; Merzougui, M.; Meshkov, S.; Messenger, C.; Messick, C.; Metzdorff, R.; Meyers, P. M.; Mezzani, F.; Miao, H.; Michel, C.; Middleton, H.; Mikhailov, E. E.; Milano, L.; Miller, A. L.; Miller, A.; Miller, B. B.; Miller, J.; Millhouse, M.; Minazzoli, O.; Minenkov, Y.; Ming, J.; Mishra, C.; Mitra, S.; Mitrofanov, V. P.; Mitselmakher, G.; Mittleman, R.; Moggi, A.; Mohan, M.; Mohapatra, S. R. P.; Montani, M.; Moore, B. C.; Moore, C. J.; Moraru, D.; Moreno, G.; Morriss, S. R.; Mours, B.; Mow-Lowry, C. M.; Mueller, G.; Muir, A. W.; Mukherjee, Arunava; Mukherjee, D.; Mukherjee, S.; Mukund, N.; Mullavey, A.; Munch, J.; Muniz, E. A. M.; Murray, P. G.; Napier, K.; Nardecchia, I.; Naticchioni, L.; Nayak, R. K.; Nelemans, G.; Nelson, T. J. N.; Neri, M.; Nery, M.; Neunzert, A.; Newport, J. M.; Newton, G.; Ng, K. K. Y.; Nguyen, T. T.; Nichols, D.; Nielsen, A. B.; Nissanke, S.; Nitz, A.; Noack, A.; Nocera, F.; Nolting, D.; Normandin, M. E. N.; Nuttall, L. K.; Oberling, J.; Ochsner, E.; Oelker, E.; Ogin, G. H.; Oh, J. J.; Oh, S. H.; Ohme, F.; Oliver, M.; Oppermann, P.; Oram, Richard J.; O'Reilly, B.; Ormiston, R.; Ortega, L. F.; O'Shaughnessy, R.; Ottaway, D. J.; Overmier, H.; Owen, B. J.; Pace, A. E.; Page, J.; Page, M. A.; Pai, A.; Pai, S. A.; Palamos, J. R.; Palashov, O.; Palomba, C.; Pal-Singh, A.; Pan, H.; Pang, B.; Pang, P. T. H.; Pankow, C.; Pannarale, F.; Pant, B. C.; Paoletti, F.; Paoli, A.; Papa, M. A.; Paris, H. R.; Parker, W.; Pascucci, D.; Pasqualetti, A.; Passaquieti, R.; Passuello, D.; Patricelli, B.; Pearlstone, B. L.; Pedraza, M.; Pedurand, R.; Pekowsky, L.; Pele, A.; Penn, S.; Perez, C. J.; Perreca, A.; Perri, L. M.; Pfeiffer, H. P.; Phelps, M.; Piccinni, O. J.; Pichot, M.; Piergiovanni, F.; Pierro, V.; Pillant, G.; Pinard, L.; Pinto, I. M.; Pitkin, M.; Poggiani, R.; Popolizio, P.; Porter, E. K.; Post, A.; Powell, J.; Prasad, J.; Pratt, J. W. W.; Predoi, V.; Prestegard, T.; Prijatelj, M.; Principe, M.; Privitera, S.; Prix, R.; Prodi, G. A.; Prokhorov, L. G.; Puncken, O.; Punturo, M.; Puppo, P.; Pürrer, M.; Qi, H.; Qin, J.; Qiu, S.; Quetschke, V.; Quintero, E. A.; Quitzow-James, R.; Raab, F. J.; Rabeling, D. S.; Radkins, H.; Raffai, P.; Raja, S.; Rajan, C.; Rakhmanov, M.; Ramirez, K. E.; Rapagnani, P.; Raymond, V.; Razzano, M.; Read, J.; Regimbau, T.; Rei, L.; Reid, S.; Reitze, D. H.; Rew, H.; Reyes, S. D.; Ricci, F.; Ricker, P. M.; Rieger, S.; Riles, K.; Rizzo, M.; Robertson, N. A.; Robie, R.; Robinet, F.; Rocchi, A.; Rolland, L.; Rollins, J. G.; Roma, V. J.; Romano, R.; Romel, C. L.; Romie, J. H.; Rosińska, D.; Ross, M. P.; Rowan, S.; Rüdiger, A.; Ruggi, P.; Ryan, K.; Sachdev, S.; Sadecki, T.; Sadeghian, L.; Sakellariadou, M.; Salconi, L.; Saleem, M.; Salemi, F.; Samajdar, A.; Sammut, L.; Sampson, L. M.; Sanchez, E. J.; Sandberg, V.; Sandeen, B.; Sanders, J. R.; Sassolas, B.; Sathyaprakash, B. S.; Saulson, P. R.; Sauter, O.; Savage, R. L.; Sawadsky, A.; Schale, P.; Scheuer, J.; Schmidt, E.; Schmidt, J.; Schmidt, P.; Schnabel, R.; Schofield, R. M. S.; Schönbeck, A.; Schreiber, E.; Schuette, D.; Schulte, B. W.; Schutz, B. F.; Schwalbe, S. G.; Scott, J.; Scott, S. M.; Seidel, E.; Sellers, D.; Sengupta, A. S.; Sentenac, D.; Sequino, V.; Sergeev, A.; Shaddock, D. A.; Shaffer, T. J.; Shah, A. A.; Shahriar, M. S.; Shao, L.; Shapiro, B.; Shawhan, P.; Sheperd, A.; Shoemaker, D. H.; Shoemaker, D. M.; Siellez, K.; Siemens, X.; Sieniawska, M.; Sigg, D.; Silva, A. D.; Singer, A.; Singer, L. P.; Singh, A.; Singh, R.; Singhal, A.; Sintes, A. M.; Slagmolen, B. J. J.; Smith, B.; Smith, J. R.; Smith, R. J. E.; Son, E. J.; Sonnenberg, J. A.; Sorazu, B.; Sorrentino, F.; Souradeep, T.; Spencer, A. P.; Srivastava, A. K.; Staley, A.; Steinke, M.; Steinlechner, J.; Steinlechner, S.; Steinmeyer, D.; Stephens, B. C.; Stone, R.; Strain, K. A.; Stratta, G.; Strigin, S. E.; Sturani, R.; Stuver, A. L.; Summerscales, T. Z.; Sun, L.; Sunil, S.; Sutton, P. J.; Swinkels, B. L.; Szczepańczyk, M. J.; Tacca, M.; Talukder, D.; Tanner, D. B.; Tápai, M.; Taracchini, A.; Taylor, J. A.; Taylor, R.; Theeg, T.; Thomas, E. G.; Thomas, M.; Thomas, P.; Thorne, K. A.; Thorne, K. S.; Thrane, E.; Tiwari, S.; Tiwari, V.; Tokmakov, K. V.; Toland, K.; Tonelli, M.; Tornasi, Z.; Torrie, C. I.; Töyrä, D.; Travasso, F.; Traylor, G.; Trifirò, D.; Trinastic, J.; Tringali, M. C.; Trozzo, L.; Tsang, K. W.; Tse, M.; Tso, R.; Tuyenbayev, D.; Ueno, K.; Ugolini, D.; Unnikrishnan, C. S.; Urban, A. L.; Usman, S. A.; Vahlbruch, H.; Vajente, G.; Valdes, G.; Vallisneri, M.; van Bakel, N.; van Beuzekom, M.; van den Brand, J. F. J.; Van Den Broeck, C.; Vander-Hyde, D. C.; van der Schaaf, L.; van Heijningen, J. V.; van Veggel, A. A.; Vardaro, M.; Varma, V.; Vass, S.; Vasúth, M.; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P. J.; Venkateswara, K.; Venugopalan, G.; Verkindt, D.; Vetrano, F.; Viceré, A.; Viets, A. D.; Vinciguerra, S.; Vine, D. J.; Vinet, J.-Y.; Vitale, S.; Vo, T.; Vocca, H.; Vorvick, C.; Voss, D. V.; Vousden, W. D.; Vyatchanin, S. P.; Wade, A. R.; Wade, L. E.; Wade, M.; Walet, R.; Walker, M.; Wallace, L.; Walsh, S.; Wang, G.; Wang, H.; Wang, J. Z.; Wang, M.; Wang, Y.-F.; Wang, Y.; Ward, R. L.; Warner, J.; Was, M.; Watchi, J.; Weaver, B.; Wei, L.-W.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Wen, L.; Wessel, E. K.; Weßels, P.; Westphal, T.; Wette, K.; Whelan, J. T.; Whiting, B. F.; Whittle, C.; Williams, D.; Williams, R. D.; Williamson, A. R.; Willis, J. L.; Willke, B.; Wimmer, M. H.; Winkler, W.; Wipf, C. C.; Wittel, H.; Woan, G.; Woehler, J.; Wofford, J.; Wong, K. W. K.; Worden, J.; Wright, J. L.; Wu, D. S.; Wu, G.; Yam, W.; Yamamoto, H.; Yancey, C. C.; Yap, M. J.; Yu, Hang; Yu, Haocun; Yvert, M.; ZadroŻny, A.; Zanolin, M.; Zelenova, T.; Zendri, J.-P.; Zevin, M.; Zhang, L.; Zhang, M.; Zhang, T.; Zhang, Y.-H.; Zhao, C.; Zhou, M.; Zhou, Z.; Zhu, S. J.; Zhu, X. J.; Zucker, M. E.; Zweizig, J.; Buchner, S.; Cognard, I.; Corongiu, A.; Freire, P. C. C.; Guillemot, L.; Hobbs, G. B.; Kerr, M.; Lyne, A. G.; Possenti, A.; Ridolfi, A.; Shannon, R. M.; Stappers, B. W.; Weltevrede, P.; LIGO Scientific Collaboration; Virgo Collaboration

2018-01-01

We present results from the first directed search for nontensorial gravitational waves. While general relativity allows for tensorial (plus and cross) modes only, a generic metric theory may, in principle, predict waves with up to six different polarizations. This analysis is sensitive to continuous signals of scalar, vector, or tensor polarizations, and does not rely on any specific theory of gravity. After searching data from the first observation run of the advanced LIGO detectors for signals at twice the rotational frequency of 200 known pulsars, we find no evidence of gravitational waves of any polarization. We report the first upper limits for scalar and vector strains, finding values comparable in magnitude to previously published limits for tensor strain. Our results may be translated into constraints on specific alternative theories of gravity.

First Search for Nontensorial Gravitational Waves from Known Pulsars.

PubMed

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Sathyaprakash, B S; Saulson, P R; Sauter, O; Savage, R L; Sawadsky, A; Schale, P; Scheuer, J; Schmidt, E; Schmidt, J; Schmidt, P; Schnabel, R; Schofield, R M S; Schönbeck, A; Schreiber, E; Schuette, D; Schulte, B W; Schutz, B F; Schwalbe, S G; Scott, J; Scott, S M; Seidel, E; Sellers, D; Sengupta, A S; Sentenac, D; Sequino, V; Sergeev, A; Shaddock, D A; Shaffer, T J; Shah, A A; Shahriar, M S; Shao, L; Shapiro, B; Shawhan, P; Sheperd, A; Shoemaker, D H; Shoemaker, D M; Siellez, K; Siemens, X; Sieniawska, M; Sigg, D; Silva, A D; Singer, A; Singer, L P; Singh, A; Singh, R; Singhal, A; Sintes, A M; Slagmolen, B J J; Smith, B; Smith, J R; Smith, R J E; Son, E J; Sonnenberg, J A; Sorazu, B; Sorrentino, F; Souradeep, T; Spencer, A P; Srivastava, A K; Staley, A; Steinke, M; Steinlechner, J; Steinlechner, S; Steinmeyer, D; Stephens, B C; Stone, R; Strain, K A; Stratta, G; Strigin, S E; Sturani, R; Stuver, A L; Summerscales, T Z; Sun, L; Sunil, S; Sutton, P J; Swinkels, B L; Szczepańczyk, M J; Tacca, M; Talukder, D; Tanner, D B; Tápai, M; Taracchini, A; Taylor, J A; Taylor, R; Theeg, T; Thomas, E G; Thomas, M; Thomas, P; Thorne, K A; Thorne, K S; Thrane, E; Tiwari, S; Tiwari, V; Tokmakov, K V; Toland, K; Tonelli, M; Tornasi, Z; Torrie, C I; Töyrä, D; Travasso, F; Traylor, G; Trifirò, D; Trinastic, J; Tringali, M C; Trozzo, L; Tsang, K W; Tse, M; Tso, R; Tuyenbayev, D; Ueno, K; Ugolini, D; Unnikrishnan, C S; Urban, A L; Usman, S A; Vahlbruch, H; Vajente, G; Valdes, G; Vallisneri, M; van Bakel, N; van Beuzekom, M; van den Brand, J F J; Van Den Broeck, C; Vander-Hyde, D C; van der Schaaf, L; van Heijningen, J V; van Veggel, A A; Vardaro, M; Varma, V; Vass, S; Vasúth, M; Vecchio, A; Vedovato, G; Veitch, J; Veitch, P J; Venkateswara, K; Venugopalan, G; Verkindt, D; Vetrano, F; Viceré, A; Viets, A D; Vinciguerra, S; Vine, D J; Vinet, J-Y; Vitale, S; Vo, T; Vocca, H; Vorvick, C; Voss, D V; Vousden, W D; Vyatchanin, S P; Wade, A R; Wade, L E; Wade, M; Walet, R; Walker, M; Wallace, L; Walsh, S; Wang, G; Wang, H; Wang, J Z; Wang, M; Wang, Y-F; Wang, Y; Ward, R L; Warner, J; Was, M; Watchi, J; Weaver, B; Wei, L-W; Weinert, M; Weinstein, A J; Weiss, R; Wen, L; Wessel, E K; Weßels, P; Westphal, T; Wette, K; Whelan, J T; Whiting, B F; Whittle, C; Williams, D; Williams, R D; Williamson, A R; Willis, J L; Willke, B; Wimmer, M H; Winkler, W; Wipf, C C; Wittel, H; Woan, G; Woehler, J; Wofford, J; Wong, K W K; Worden, J; Wright, J L; Wu, D S; Wu, G; Yam, W; Yamamoto, H; Yancey, C C; Yap, M J; Yu, Hang; Yu, Haocun; Yvert, M; Zadrożny, A; Zanolin, M; Zelenova, T; Zendri, J-P; Zevin, M; Zhang, L; Zhang, M; Zhang, T; Zhang, Y-H; Zhao, C; Zhou, M; Zhou, Z; Zhu, S J; Zhu, X J; Zucker, M E; Zweizig, J; Buchner, S; Cognard, I; Corongiu, A; Freire, P C C; Guillemot, L; Hobbs, G B; Kerr, M; Lyne, A G; Possenti, A; Ridolfi, A; Shannon, R M; Stappers, B W; Weltevrede, P

2018-01-19

We present results from the first directed search for nontensorial gravitational waves. While general relativity allows for tensorial (plus and cross) modes only, a generic metric theory may, in principle, predict waves with up to six different polarizations. This analysis is sensitive to continuous signals of scalar, vector, or tensor polarizations, and does not rely on any specific theory of gravity. After searching data from the first observation run of the advanced LIGO detectors for signals at twice the rotational frequency of 200 known pulsars, we find no evidence of gravitational waves of any polarization. We report the first upper limits for scalar and vector strains, finding values comparable in magnitude to previously published limits for tensor strain. Our results may be translated into constraints on specific alternative theories of gravity.

Inspection of timber bridges using stress wave timing nondestructive evaluation tools : a guide for use and interpretation

Treesearch

Robert J. Ross; Roy F. Pellerin; Norbert Volny; William W. Salsig; Robert H. Falk

1999-01-01

This guide was prepared to assist inspectors in the use of stress wave timing instruments and the various methods of locating and defining areas of decay in timber bridge members. The first two sections provide (a) background information regarding conventional methods to locate and measure decay in timber bridges and (b) the principles of stress wave nondestructive...

Stress wave timing nondestructive evaluation tools for inspecting historic structures : a guide for use and interpretation.

Treesearch

Robert Ross; Roy F. Pellerin; Norbert Volny; William W. Salsig; Robert H. Falk

2000-01-01

This guide was prepared to assist inspectors in the use of stress wave timing instruments and various methods of locating and defining areas of decay in timber members in historic structures. The first two sections provide (a) background information regarding conventional methods to locate and measure decay in historic structures and (b) the principles of stress wave...

Realizing the increased potential of an open-system high-definition digital projector design

NASA Astrophysics Data System (ADS)

Daniels, Reginald

1999-05-01

Modern video projectors are becoming more compact and capable. Various display technologies are very competitive and are delivering higher performance and more compact projectors to market at an ever quickening pace. However the end users are often left with the daunting task of integrating the 'off the self projectors' into a previously existing system. As the projectors become more digitally enhanced, there will be a series of designs, and the digital projector technology matures. The design solutions will be restricted by the state of the art at the time of manufacturing. In order to allow the most growth and performance for a given price, many design decisions will be made and revisited over a period of years or decades. A modular open digital system design concept is indeed a major challenge of the future high definition digital displays for al applications.

Human speckle perception threshold for still images from a laser projection system.

PubMed

Roelandt, Stijn; Meuret, Youri; Jacobs, An; Willaert, Koen; Janssens, Peter; Thienpont, Hugo; Verschaffelt, Guy

2014-10-06

We study the perception of speckle by human observers in a laser projector based on a 40 persons survey. The speckle contrast is first objectively measured making use of a well-defined speckle measurement method. We statistically analyse the results of the user quality scores, revealing that the speckle perception is not only influenced by the speckle contrast settings of the projector, but it is also strongly influenced by the type of image shown. Based on the survey, we derive a speckle contrast threshold for which speckle can be seen, and separately we investigate a speckle disturbance limit that is tolerated by the majority of test persons.

Design of two-DMD based zoom MW and LW dual-band IRSP using pixel fusion

NASA Astrophysics Data System (ADS)

Pan, Yue; Xu, Xiping; Qiao, Yang

2018-06-01

In order to test the anti-jamming ability of mid-wave infrared (MWIR) and long-wave infrared (LWIR) dual-band imaging system, a zoom mid-wave (MW) and long-wave (LW) dual-band infrared scene projector (IRSP) based on two-digital micro-mirror device (DMD) was designed by using a projection method of pixel fusion. Two illumination systems, which illuminate the two DMDs directly with Kohler telecentric beam respectively, were combined with projection system by a spatial layout way. The distances of projection entrance pupil and illumination exit pupil were also analyzed separately. MWIR and LWIR virtual scenes were generated respectively by two DMDs and fused by a dichroic beam combiner (DBC), resulting in two radiation distributions in projected image. The optical performance of each component was evaluated by ray tracing simulations. Apparent temperature and image contrast were demonstrated by imaging experiments. On the basis of test and simulation results, the aberrations of optical system were well corrected, and the quality of projected image meets test requirements.

Experiential learning in soil science: Use of an augmented reality sandbox

NASA Astrophysics Data System (ADS)

Vaughan, Karen; Vaughan, Robert; Seeley, Janel; Brevik, Eric

2017-04-01

It is known widely that greater learning occurs when students are active participants. Novel technologies allow instructors the opportunity to create interactive activities for undergraduate students to gain comprehension of complex landscape processes. We incorporated the use of an Augmented Reality (AR) Sandbox in the Introductory Soil Science course at the University of Wyoming to facilitate an experiential learning experience in pedology. The AR Sandbox was developed by researchers at the University of California, Davis as part of a project on informal science education in freshwater lakes and watershed science. It is a hands-on display that allows users to create topography models by shaping sand that is augmented in real-time by a colored elevation maps, topographic contour lines, and simulated water. It uses a 3-dimensional motion sensing camera that detects changes to the distance between the sand surface and the camera sensor. A short-throw projector then displays the elevation model and contour lines in real-time. Undergraduate students enrolled in the Introductory Soil Science course were tasked with creating a virtual landscape and then predicting where particular soils would form on the various landforms. All participants reported a greater comprehension of surface water flow, erosion, and soil formation as a result of this exercise. They provided suggestions for future activities using the AR Sandbox including its incorporation into lessons of watershed hydrology, land management, soil water, and soil genesis.

Capillary waves with surface viscosity

NASA Astrophysics Data System (ADS)

Shen, Li; Denner, Fabian; Morgan, Neal; van Wachem, Berend; Dini, Daniele

2017-11-01

Experiments over the last 50 years have suggested a correlation between the surface (shear) viscosity and the stability of a foam or emulsion. With recent techniques allowing more accurate measurements of the elusive surface viscosity, we examine this link theoretically using small-amplitude capillary waves in the presence of the Marangoni effect and surface viscosity modelled via the Boussinesq-Scriven model. The surface viscosity effect is found to contribute a damping effect on the amplitude of the capillary wave with subtle differences to the effect of the convective-diffusive Marangoni transport. The general wave dispersion is augmented to take into account the Marangoni and surface viscosity effects, and a first-order correction to the critical damping wavelength is derived. The authors acknowledge the financial support of the Shell University Technology Centre for fuels and lubricants.

BeZnCdSe quantum-well ridge-waveguide laser diodes under low threshold room-temperature continuous-wave operation

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

Feng, Jijun; Electronics and Photonics Research Institute, National Institute of Advanced Industrial Science and Technology; Akimoto, Ryoichi, E-mail: r-akimoto@aist.go.jp

2015-10-19

Low threshold current ridge-waveguide BeZnCdSe quantum-well laser diodes (LDs) have been developed by completely etching away the top p-type BeMgZnSe/ZnSe:N short-period superlattice cladding layer, which can suppress the leakage current that flows laterally outside of the electrode. The waveguide LDs are covered with a thick SiO{sub 2} layer and planarized with chemical-mechanical polishing and a reactive ion etching process. Room-temperature lasing under continuous-wave condition is achieved with the laser cavity formed by the cleaved waveguide facets coated with high-reflectivity dielectric films. For a 4 μm-wide green LD lasing around a wavelength of 535 nm, threshold current and voltage of 7.07 mA and 7.89 Vmore » are achieved for a cavity length of 300 μm, and the internal differential quantum efficiency, internal absorption loss, gain constant, and nominal transparency current density are estimated to be 27%, 4.09 cm{sup −1}, 29.92 (cm × μm)/kA and 6.35 kA/(cm{sup 2 }× μm), respectively. This compact device can realize a significantly improved performance with much lower threshold power consumption, which would benefit the potential application for ZnSe-based green LDs as light sources in full-color display and projector devices installed in consumer products such as pocket projectors.« less

A simple and low-cost structured illumination microscopy using a pico-projector

NASA Astrophysics Data System (ADS)

Özgürün, Baturay

2018-02-01

Here, development of a low-cost structured illumination microscopy (SIM) based on a pico-projector is presented. The pico-projector consists of independent red, green and blue LEDs that remove need for an external illumination source. Moreover, display element of the pico-projector serves as a pattern generating spatial light modulator. A simple lens group is employed to couple light from the projector to an epi-illumination port of a commercial microscope system. 2D sub SIM images are acquired and synthesized to surpass the diffraction limit using 40x (0.75 NA) objective. Resolution of the reconstructed SIM images is verified with a dye-and-object object and a fixed cell sample.

Central arterial stiffness is associated with systemic inflammation among Asians with type 2 diabetes.

PubMed

Zhang, Xiao; Liu, Jian Jun; Fang Sum, Chee; Ying, Yeoh Lee; Tavintharan, Subramaniam; Ng, Xiao Wei; Su, Chang; Low, Serena; Lee, Simon Bm; Tang, Wern Ee; Lim, Su Chi

2016-07-01

To examine the relationship between inflammation and central arterial stiffness in a type 2 diabetes Asian cohort. Central arterial stiffness was estimated by carotid-femoral pulse wave velocity and augmentation index. Linear regression model was used to evaluate the association of high-sensitivity C-reactive protein and soluble receptor for advanced glycation end products with pulse wave velocity and augmentation index. High-sensitivity C-reactive protein was analysed as a continuous variable and categories (<1, 1-3, and >3 mg/L). There is no association between high-sensitivity C-reactive protein and pulse wave velocity. Augmentation index increased with high-sensitivity C-reactive protein as a continuous variable (β = 0.328, p = 0.049) and categories (β = 1.474, p = 0.008 for high-sensitivity C-reactive protein: 1-3 mg/L and β = 1.323, p = 0.019 for high-sensitivity C-reactive protein: >3 mg/L) after multivariable adjustment. No association was observed between augmentation index and soluble receptor for advanced glycation end products. Each unit increase in natural log-transformed soluble receptor for advanced glycation end products was associated with 0.328 m/s decrease in pulse wave velocity after multivariable adjustment (p = 0.007). Elevated high-sensitivity C-reactive protein and decreased soluble receptor for advanced glycation end products are associated with augmentation index and pulse wave velocity, respectively, suggesting the potential role of systemic inflammation in the pathogenesis of central arterial stiffness in type 2 diabetes. © The Author(s) 2016.

Omnidirectional-view three-dimensional display system based on cylindrical selective-diffusing screen.

PubMed

Xia, Xinxing; Zheng, Zhenrong; Liu, Xu; Li, Haifeng; Yan, Caijie

2010-09-10

We utilized a high-frame-rate projector, a rotating mirror, and a cylindrical selective-diffusing screen to present a novel three-dimensional (3D) omnidirectional-view display system without the need for any special viewing aids. The display principle and image size are analyzed, and the common display zone is proposed. The viewing zone for one observation place is also studied. The experimental results verify this method, and a vivid color 3D scene with occlusion and smooth parallax is also demonstrated with the system.

Ridge augmentation with soft tissue procedures in aesthetic dentistry: first clinical results measured with a new kind of moire technique

NASA Astrophysics Data System (ADS)

Studer, Stephan P.; Bucher, Andreas; Mueller, Felix

1993-09-01

The oral health of the Swiss population was significantly improved by the successful prevention of dental caries and periodontitis. Along with the healthy dentition the demand for aesthetic dentistry is increasing. Removable partial dentures are becoming less accepted. Therefore, to substitute lost teeth by permanent fixed partial prosthesis (bridges), the often deformed alveolar ridge has to be operated, either to improve the aesthetic appearance or to make it possible to restore the missing teeth by a fixed cemented bridge. The aim of this paper is (1) to evaluate whether the moire technique is an appropriate and handy method, and (2) to validate the precision of the new method. The measuring system consisted of a moire projector with an integrated phase shift device and a moire viewer with a CCD video camera, connected to a frame grabber in a personal computer. a highly versatile software was allowed to control the system as well as to grab the moire images using the four-phase shift technique in order to compute the phase image of the actual object. The new technique was validated with one solid test object measured by a 3D coordination, high precision measuring machine.

Effect of Wave Reflection and Arterial Stiffness on the Risk of Development of Hypertension in Japanese Men.

PubMed

Tomiyama, Hirofumi; Komatsu, Shunsuke; Shiina, Kazuki; Matsumoto, Chisa; Kimura, Kazutaka; Fujii, Masatsune; Takahashi, Lisa; Chikamori, Taishiro; Yamashina, Akira

2018-05-08

We conducted analyses of repeated-measures data to examine whether pressure wave reflection acts additively or synergistically with arterial stiffness in the pathogenesis of hypertension. In 3172 middle-aged (42±9 years) healthy Japanese men without hypertension at the study baseline, systolic and diastolic blood pressures, brachial-ankle pulse wave velocity, and radial augmentation index were measured annually during a 9-year study period. Of these, 474 participants (15%) developed hypertension by the end of the study period. Binary logistic regression analysis demonstrated significant individual odds ratios for both baseline brachial-ankle pulse wave velocity and radial augmentation index for the development of hypertension. The rate of onset of hypertension during the study period was highest in the participant group with high values for both brachial-ankle pulse wave velocity and radial augmentation index at study baseline (262 of 965 participants: 27%). The generalized estimating equation analysis revealed that both radial augmentation index (estimate=0.06, SE=0.03, P =0.05) and brachial-ankle pulse wave velocity (estimate=0.07×10 -1 , SE=0.02×10 -1 , P <0.01) showed significant longitudinal association with new onset of hypertension, with no significant interaction. In Japanese men, abnormal wave reflection and increased arterial stiffness may be additively associated with the risk of new onset of hypertension. Abnormal wave reflection and elevated central blood pressure may be longitudinally associated with increase in arterial stiffness, and this longitudinal association may be a mechanism underlying the additive effect of these 2 variables on the risk of new onset of hypertension. © 2018 The Authors. Published on behalf of the American Heart Association, Inc., by Wiley.

Autocalibration of a projector-camera system.

PubMed

Okatani, Takayuki; Deguchi, Koichiro

2005-12-01

This paper presents a method for calibrating a projector-camera system that consists of multiple projectors (or multiple poses of a single projector), a camera, and a planar screen. We consider the problem of estimating the homography between the screen and the image plane of the camera or the screen-camera homography, in the case where there is no prior knowledge regarding the screen surface that enables the direct computation of the homography. It is assumed that the pose of each projector is unknown while its internal geometry is known. Subsequently, it is shown that the screen-camera homography can be determined from only the images projected by the projectors and then obtained by the camera, up to a transformation with four degrees of freedom. This transformation corresponds to arbitrariness in choosing a two-dimensional coordinate system on the screen surface and when this coordinate system is chosen in some manner, the screen-camera homography as well as the unknown poses of the projectors can be uniquely determined. A noniterative algorithm is presented, which computes the homography from three or more images. Several experimental results on synthetic as well as real images are shown to demonstrate the effectiveness of the method.

76 FR 66750 - Certain Projectors With Controlled-Angle Optical Retarders, Components Thereof, and Products...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-10-27

... INTERNATIONAL TRADE COMMISSION [DN 2849] Certain Projectors With Controlled-Angle Optical... Re Certain Projectors with Controlled-Angle Optical Retarders, Components Thereof, And Products... complaint. FOR FURTHER INFORMATION CONTACT: James R. Holbein, Secretary to the Commission, U.S...

Center for Coastline Security Technology, Year 3

DTIC Science & Technology

2008-05-01

Polarization control for 3D Imaging with the Sony SRX-R105 Digital Cinema Projectors 3.4 HDMAX Camera and Sony SRX-R105 Projector Configuration for 3D...HDMAX Camera Pair Figure 3.2 Sony SRX-R105 Digital Cinema Projector Figure 3.3 Effect of camera rotation on projected overlay image. Figure 3.4...system that combines a pair of FAU’s HD-MAX video cameras with a pair of Sony SRX-R105 digital cinema projectors for stereo imaging and projection

Functional Reflective Polarizer for Augmented Reality and Color Vision Deficiency

DTIC Science & Technology

2016-03-03

Functional reflective polarizer for augmented reality and color vision deficiency Ruidong Zhu, Guanjun Tan, Jiamin Yuan, and Shin-Tson Wu* College...polarizer that can be incorporated into a compact augmented reality system. The design principle of the functional reflective polarizer is explained and...augment reality system is relatively high as compared to a polarizing beam splitter or a conventional reflective polarizer. Such a functional reflective

Adsorption of oxygen on low-index surfaces of the TiAl{sub 3} alloy

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

Latyshev, A. M.; Bakulin, A. V.; Kulkova, S. E., E-mail: kulkova@ms.tsc.ru

Method of the projector augmented waves in the plane-wave basis within the generalized-gradient approximation for the exchange-correlation functional has been used to study oxygen adsorption on (001), (100), and (110) low-index surfaces of the TiAl{sub 3} alloy. It has been established that the sites that are most energetically preferred for the adsorption of oxygen are hollow (H) positions on the (001) surface and bridge (B) positions on the (110) and (100) surfaces. Structural and electronic factors that define their energy preference have been discussed. Changes in the atomic and electronic structure of subsurface layers that occur as the oxygen concentrationmore » increases to three monolayers have been analyzed. It has been shown that the formation of chemical bonds of oxygen with both components of the alloy leads to the appearance of states that are split-off from the bottoms of their valence bands, which is accompanied by the formation of a forbidden gap at the Fermi level and by a weakening of the Ti–Al metallic bonds in the alloy. On the Al-terminated (001) and (110) surfaces, the oxidation of aluminum dominates over that of titanium. On the whole, the binding energy of oxygen on the low-index surfaces with a mixed termination is higher than that at the aluminum-terminated surface. The calculation of the diffusion of oxygen in the TiAl{sub 3} alloy has shown that the lowest barriers correspond to the diffusion between tetrahedral positions in the (001) plane; the diffusion of oxygen in the [001] direction occurs through octahedral and tetrahedral positions. An increase in the concentration of aluminum in the alloy favors a reduction in the height of the energy barriers as compared to the corresponding barriers in the γ-TiAl alloy.« less

Defect formation energy in pyrochlore: the effect of crystal size

NASA Astrophysics Data System (ADS)

Wang, Jianwei; Ewing, Rodney C.; Becker, Udo

2014-09-01

Defect formation energies of point defects of two pyrochlores Gd2Ti2O7 and Gd2Zr2O7 as a function of crystal size were calculated. Density functional theory with plane-wave basis sets and the projector-augmented wave method were used in the calculations. The results show that the defect formation energies of the two pyrochlores diverge as the size decreases to the nanometer range. For Gd2Ti2O7 pyrochlore, the defect formation energy is higher at nanometers with respect to that of the bulk, while it is lower for Gd2Zr2O7. The lowest defect formation energy for Gd2Zr2O7 is found at 15-20 Å. The different behaviors of the defect formation energies as a function of crystal size are caused by different structural adjustments around the defects as the size decreases. For both pyrochlore compositions at large sizes, the defect structures are similar to those of the bulk. As the size decreases, for Gd2Ti2O7, additional structure distortions appear at the surfaces, which cause the defect formation energy to increase. For Gd2Zr2O7, additional oxygen Frenkel pair defects are introduced, which reduce the defect formation energy. As the size further decreases, increased structure distortions occur at the surfaces, which cause the defect formation energy to increase. Based on a hypothesis that correlates the energetics of defect formation and radiation response for complex oxides, the calculated results suggest that at nanometer range Gd2Ti2O7 pyrochlore is expected to have a lower radiation tolerance, and those of Gd2Zr2O7 pyrochlore to have a higher radiation tolerance. The highest radiation tolerance for Gd2Zr2O7 pyrochlore is expected to be found at ˜2 nanometers.

Growing Crystals on the Ceiling.

ERIC Educational Resources Information Center

Christman, Robert A.

1980-01-01

Described is a method of studying growing crystals in a classroom utilizing a carrousel projector standing vertically. A saturated salt solution is placed on a slide on the lens of the projector and the heat from the projector causes the water to evaporate and salt to crystalize. (Author/DS)

2D virtual texture on 3D real object with coded structured light

NASA Astrophysics Data System (ADS)

Molinier, Thierry; Fofi, David; Salvi, Joaquim; Gorria, Patrick

2008-02-01

Augmented reality is used to improve color segmentation on human body or on precious no touch artifacts. We propose a technique to project a synthesized texture on real object without contact. Our technique can be used in medical or archaeological application. By projecting a suitable set of light patterns onto the surface of a 3D real object and by capturing images with a camera, a large number of correspondences can be found and the 3D points can be reconstructed. We aim to determine these points of correspondence between cameras and projector from a scene without explicit points and normals. We then project an adjusted texture onto the real object surface. We propose a global and automatic method to virtually texture a 3D real object.

Arterial stiffness and cardiovascular events: the Framingham Heart Study.

PubMed

Mitchell, Gary F; Hwang, Shih-Jen; Vasan, Ramachandran S; Larson, Martin G; Pencina, Michael J; Hamburg, Naomi M; Vita, Joseph A; Levy, Daniel; Benjamin, Emelia J

2010-02-02

Various measures of arterial stiffness and wave reflection have been proposed as cardiovascular risk markers. Prior studies have not assessed relations of a comprehensive panel of stiffness measures to prognosis in the community. We used proportional hazards models to analyze first-onset major cardiovascular disease events (myocardial infarction, unstable angina, heart failure, or stroke) in relation to arterial stiffness (pulse wave velocity [PWV]), wave reflection (augmentation index, carotid-brachial pressure amplification), and central pulse pressure in 2232 participants (mean age, 63 years; 58% women) in the Framingham Heart Study. During median follow-up of 7.8 (range, 0.2 to 8.9) years, 151 of 2232 participants (6.8%) experienced an event. In multivariable models adjusted for age, sex, systolic blood pressure, use of antihypertensive therapy, total and high-density lipoprotein cholesterol concentrations, smoking, and presence of diabetes mellitus, higher aortic PWV was associated with a 48% increase in cardiovascular disease risk (95% confidence interval, 1.16 to 1.91 per SD; P=0.002). After PWV was added to a standard risk factor model, integrated discrimination improvement was 0.7% (95% confidence interval, 0.05% to 1.3%; P<0.05). In contrast, augmentation index, central pulse pressure, and pulse pressure amplification were not related to cardiovascular disease outcomes in multivariable models. Higher aortic stiffness assessed by PWV is associated with increased risk for a first cardiovascular event. Aortic PWV improves risk prediction when added to standard risk factors and may represent a valuable biomarker of cardiovascular disease risk in the community.

Changes in Central Aortic Pressure Levels, Wave Components and Determinants Associated with High Peripheral Blood Pressure States in Childhood: Analysis of Hypertensive Phenotype.

PubMed

García-Espinosa, Victoria; Curcio, Santiago; Marotta, Marco; Castro, Juan M; Arana, Maite; Peluso, Gonzalo; Chiesa, Pedro; Giachetto, Gustavo; Bia, Daniel; Zócalo, Yanina

2016-10-01

The aims were to determine whether children's high peripheral blood pressure states (HBP) are associated with increased central aortic blood pressure (BP) and to characterize hemodynamic and vascular changes associated with HBP in terms of changes in cardiac output (stroke volume, SV), arterial stiffness (aortic pulse wave velocity, PWV), peripheral vascular resistances (PVR) and net and relative contributions of reflected waves to the aortic pulse amplitude. We included 154 subjects (mean age 11; range 4-16 years) assigned to one of two groups: normal peripheral BP (NBP, n = 101), defined as systolic and diastolic BP < 90th percentile, or high BP (HBP, n = 53), defined as average systolic and/or diastolic BP levels ≥90th percentile (curves for sex, age and body height). The HBP group included children with hypertensive and pre-hypertensive BP levels. After a first analysis, groups were compared excluding obese and dyslipidemic children. Peripheral and central aortic BP, PWV and pulse wave-derived parameters (augmentation index, forward and backward wave components' amplitude) were measured using gold-standard techniques, applanation tonometry (SphygmoCor) and oscillometry (Mobil-O-Graph). Independent of the presence of dyslipidemia and/or obesity, aortic systolic and pulse BP were higher in HBP than in NBP children. The increase in central BP could not be explained by an increase in the relative contribution of reflections to the aortic pressure wave, higher PVR or by an augmented peripheral reflection coefficient. Instead, the rise in central BP would be explained by an increase in the amplitude of both incident and reflected wave components.

Noninvasive Shock Wave Treatment for Capsular Contractures After Breast Augmentation: A Rabbit Study.

PubMed

Chen, Po Chou; Kuo, Shyh Ming; Jao, Jo Chi; Yang, Shiou Wen; Hsu, Ching Wen; Wu, Yu Chiuan

2016-06-01

Capsular contracture is the most common complication of breast augmentation. Although numerous procedures are intended to prevent capsular contracture, their efficacy does not satisfy surgeons or patients. In the present study, we used shock waves to develop innovative protocols to treat capsular contracture in rabbits. We used shock waves to treat capsular contracture in a rabbit model. Six clinical parameters were evaluated to determine the treatment efficacy of shock waves on the pathological histology of capsular contracture. Dual-flip-angle T1-mapping magnetic resonance imaging was used to confirm the pathological findings. Among the parameters, myxoid change, vascular proliferation, and lymphoplasma cell infiltration around the capsule increased more after treatment than they did in a control group. Capsular thickness, inner thinner collagen layer, and capsule wall collagen deposition decreased after shock wave treatment; only the inner thinner collagen layer and capsule wall collagen deposition changed significantly. The MRI findings for both scar thickness and water content were consistent with pathological biology findings. This was the first pilot study and trial to treat capsular contractures using shock waves. We found that shock waves can cause changes in the structure or the composition of capsular contracture. We conclude that the treatment could decrease water content, loosen structure, decrease collagen deposition, and might alleviate scar formation from capsular contracture. We believe that the treatment could be a viable remedy for capsular contractures. This journal requires that authors assign a level of evidence to each article. For a full description of these Evidence-Based Medicine ratings, please refer to the Table of Contents or the online Instructions to Authors www.springer.com/00266 .

LCD Projectors: An Evaluation of Features and Utilization for Educators.

ERIC Educational Resources Information Center

Fawson, Curtis E.

1990-01-01

Describes liquid crystal display (LCD) projectors and discusses their use in educational settings. Highlights include rear screen projection; LCD projectors currently available and the number of pixel elements in each; and examples of instructional applications, including portable setups, and use with videocassette recorders (VCRs), computers, and…

Digital Projectors Demystified

ERIC Educational Resources Information Center

Careless, James

2007-01-01

Digital projectors are becoming a common sight in U.S. schools. A projector can serve many roles, from letting teachers give tours of educational Web sites to having students present their projects to the entire class. With this trend come questions: Which projection technology is the most cost-effective? Which requires the least maintenance? How…

Market trends in the projection display industry

NASA Astrophysics Data System (ADS)

Dash, Sweta

2001-03-01

The projection display industry represents a multibillion- dollar market that includes four distinct technologies. High-volume consumer products and high-value business products drive the market, with different technologies being used in different application markets. The consumer market is dominated by rear CRT technology, especially in the projection TV segment. Rear LCD (liquid crystal display), MEMS/DLP (or Digital Light Processing TM) and LCOS (Liquid-crystal-on-silicon) TVs are slowly emerging as future competitors to rear CRT projectors. Front CRT projectors are also facing challenges from LCD and DLP technology for the home theater market while the business market is completely dominated by front LCD and DLP technology. Three-chip DLP projectors have replaced liquid crystal light valves in large venue applications where projectors have higher light output requirements. In recent years front LCD and LCOS projectors have been increasingly competing with 3-chip DLP projectors especially at the low end of the large venue application market. Within the next five years the projection market will experience very fast growth. Sales and presentation applications, which are the fastest growing applications in the business market, will continue to be the major driving force for the growth for front projectors, and the shift in the consumer market to digital and HDTV products will drive the rear projection market.

A volumetric three-dimensional digital light photoactivatable dye display

NASA Astrophysics Data System (ADS)

Patel, Shreya K.; Cao, Jian; Lippert, Alexander R.

2017-07-01

Volumetric three-dimensional displays offer spatially accurate representations of images with a 360° view, but have been difficult to implement due to complex fabrication requirements. Herein, a chemically enabled volumetric 3D digital light photoactivatable dye display (3D Light PAD) is reported. The operating principle relies on photoactivatable dyes that become reversibly fluorescent upon illumination with ultraviolet light. Proper tuning of kinetics and emission wavelengths enables the generation of a spatial pattern of fluorescent emission at the intersection of two structured light beams. A first-generation 3D Light PAD was fabricated using the photoactivatable dye N-phenyl spirolactam rhodamine B, a commercial picoprojector, an ultraviolet projector and a custom quartz imaging chamber. The system displays a minimum voxel size of 0.68 mm3, 200 μm resolution and good stability over repeated `on-off' cycles. A range of high-resolution 3D images and animations can be projected, setting the foundation for widely accessible volumetric 3D displays.

A volumetric three-dimensional digital light photoactivatable dye display

PubMed Central

Patel, Shreya K.; Cao, Jian; Lippert, Alexander R.

2017-01-01

Volumetric three-dimensional displays offer spatially accurate representations of images with a 360° view, but have been difficult to implement due to complex fabrication requirements. Herein, a chemically enabled volumetric 3D digital light photoactivatable dye display (3D Light PAD) is reported. The operating principle relies on photoactivatable dyes that become reversibly fluorescent upon illumination with ultraviolet light. Proper tuning of kinetics and emission wavelengths enables the generation of a spatial pattern of fluorescent emission at the intersection of two structured light beams. A first-generation 3D Light PAD was fabricated using the photoactivatable dye N-phenyl spirolactam rhodamine B, a commercial picoprojector, an ultraviolet projector and a custom quartz imaging chamber. The system displays a minimum voxel size of 0.68 mm3, 200 μm resolution and good stability over repeated ‘on-off’ cycles. A range of high-resolution 3D images and animations can be projected, setting the foundation for widely accessible volumetric 3D displays. PMID:28695887

Developing the Alphabetic Principle to Aid Text-Based Augmentative and Alternative Communication Use by Adults With Low Speech Intelligibility and Intellectual Disabilities.

PubMed

Schmidt-Naylor, Anna C; Saunders, Kathryn J; Brady, Nancy C

2017-05-17

We explored alphabet supplementation as an augmentative and alternative communication strategy for adults with minimal literacy. Study 1's goal was to teach onset-letter selection with spoken words and assess generalization to untaught words, demonstrating the alphabetic principle. Study 2 incorporated alphabet supplementation within a naming task and then assessed effects on speech intelligibility. Three men with intellectual disabilities (ID) and low speech intelligibility participated. Study 1 used a multiple-probe design, across three 20-word sets, to show that our computer-based training improved onset-letter selection. We also probed generalization to untrained words. Study 2 taught onset-letter selection for 30 new words chosen for functionality. Five listeners transcribed speech samples of the 30 words in 2 conditions: speech only and speech with alphabet supplementation. Across studies 1 and 2, participants demonstrated onset-letter selection for at least 90 words. Study 1 showed evidence of the alphabetic principle for some but not all word sets. In study 2, participants readily used alphabet supplementation, enabling listeners to understand twice as many words. This is the first demonstration of alphabet supplementation in individuals with ID and minimal literacy. The large number of words learned holds promise both for improving communication and providing a foundation for improved literacy.

Topics in polarization ray tracing for image projectors

NASA Astrophysics Data System (ADS)

Rosenbluth, Alan E.; Gallatin, Gregg; Lai, Kafai; Seong, Nakgeuon; Singh, Rama N.

2005-08-01

Many subtle effects arise when tracing polarization along rays that converge or diverge to form an image. This paper concentrates on a few examples that are notable for the challenges they pose in properly analyzing vector imaging problems. A striking example is the Federov-Imbert shift, in which coating phase-shifts cause a reflected beam to actually be deviated "sideways" out of the plane of incidence. A second example involving groups of coated surfaces is the correction of contrast loss from skew-angle depolarization in the optics of data projectors that use reflective polarization-modulating light valves. We show that phase-controlled coatings can collectively correct the contrast loss by exploiting a symmetry that arises when the coatings are operated in double-pass (due to use of reflective light valves). In lowest order, this symmetry causes any ellipticity that the coatings may introduce in the polarization of illuminating skew-rays to cancel in the return pass from the light valve back through the optics. Even beyond this first order reversibility result, we have shown elsewhere that, for NA less than about 0.2, the computation involved in calculating beam contrast can be reduced to the equivalent of tracing a single ray. We show here that the Federov-Imbert shift can be derived in a straightforward way using this formalism. Even a non-polarizing system will show vector effects when the numerical aperture is sufficiently high, as in photolithographic lenses. Wavefront quality in these deep-UV lenses is of order λ/100, and simulations to account for the complexities of the image transfer steps during IC manufacture must be accurate to better than a part in 1E2 or 1E3; hence small polarization distortions in the superposed image rays become very significant. An interesting source of such distortions is spatial dispersion in CaF2 lens elements, which gives rise to intrinsic birefringence at the ppm level. Polarization ray tracing must then contend with the phenomenon of double refraction, wherein a given ray splits into two rays each time it passes through an element, giving rise in principle to an exponentially extended family of rays in the exit pupil. However, we show that it is possible to merge each coherent family of rays into a single plane-wave component of the image. (This is joint work with colleagues at Carl Zeiss SMT.1) Generalizing beyond the analysis of birefringence, such a plane-wave component can be identified with the particular subset of rays that are converged through a common pupil point and transferred to the image after diffracting from the object points within an isoplanatic patch. Thin-film amplitude transfer coefficients implicitly take into account the prismatic change in beam-width that occurs when such a ray bundle refracts through a lens surface, but these coefficients do not include the focusing effect arising from power in the surfaces; hence polarization ray-tracing by sequential application of thin-film transfer coefficients does not by itself provide the correct amplitude distribution over the pupil.

Hand gesture guided robot-assisted surgery based on a direct augmented reality interface.

PubMed

Wen, Rong; Tay, Wei-Liang; Nguyen, Binh P; Chng, Chin-Boon; Chui, Chee-Kong

2014-09-01

Radiofrequency (RF) ablation is a good alternative to hepatic resection for treatment of liver tumors. However, accurate needle insertion requires precise hand-eye coordination and is also affected by the difficulty of RF needle navigation. This paper proposes a cooperative surgical robot system, guided by hand gestures and supported by an augmented reality (AR)-based surgical field, for robot-assisted percutaneous treatment. It establishes a robot-assisted natural AR guidance mechanism that incorporates the advantages of the following three aspects: AR visual guidance information, surgeon's experiences and accuracy of robotic surgery. A projector-based AR environment is directly overlaid on a patient to display preoperative and intraoperative information, while a mobile surgical robot system implements specified RF needle insertion plans. Natural hand gestures are used as an intuitive and robust method to interact with both the AR system and surgical robot. The proposed system was evaluated on a mannequin model. Experimental results demonstrated that hand gesture guidance was able to effectively guide the surgical robot, and the robot-assisted implementation was found to improve the accuracy of needle insertion. This human-robot cooperative mechanism is a promising approach for precise transcutaneous ablation therapy. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

The Physics of the Data Projector

ERIC Educational Resources Information Center

Reid, Alastair

2008-01-01

Data projectors have become a common sight in school classrooms, often in conjunction with an interactive whiteboard. Long periods of continuous use coupled with the transfer of a large amount of thermal energy from the projector's bulb means that they frequently break down, often in such a manner that they become uneconomic to repair. In this…

Overhead Projector Spectrum of Polymethine Dye: A Physical Chemistry Demonstration

NASA Astrophysics Data System (ADS)

Solomon, Sally; Hur, Chinhyu

1995-08-01

The position of the predominant peak of 1,1'-diethyl-4,4'-cyanine iodide is measured in class using an overhead projector spectrometer, then predicted using the model of a particle-in a one dimensional box. The calculated wavelength is in excellent agreement with the wavelength estimated from the overhead projector spectroscopy experiment.

MEMS-based flexible reflective analog modulators (FRAM) for projection displays: a technology review and scale-down study

NASA Astrophysics Data System (ADS)

Picard, Francis; Ilias, Samir; Asselin, Daniel; Boucher, Marc-André; Duchesne, François; Jacob, Michel; Larouche, Carl; Vachon, Carl; Niall, Keith K.; Jerominek, Hubert

2011-02-01

A MEMS based technology for projection display is reviewed. This technology relies on mechanically flexible and reflective microbridges made of aluminum alloy. A linear array of such micromirrors is combined with illumination and Schlieren optics to produce a pixels line. Each microbridge in the array is individually controlled using electrostatic actuation to adjust the pixels intensities. Results of the simulation, fabrication and characterization of these microdevices are presented. Activation voltages below 250 V with response times below 10 μs were obtained for 25 μm × 25 μm micromirrors. With appropriate actuation voltage waveforms, response times of 5 μs and less are achievable. A damage threshold of the mirrors above 8 kW/cm2 has been evaluated. Development of the technology has produced projector engines demonstrating this light modulation principle. The most recent of these engines is DVI compatible and displays VGA video streams at 60 Hz. Recently applications have emerged that impose more stringent requirements on the dimensions of the MEMS array and associated optical system. This triggered a scale down study to evaluate the minimum micromirror size achievable, the impact of this reduced size on the damage threshold and the achievable minimum size of the associated optical system. Preliminary results of this scale down study are reported. FRAM with active surface as small as 5 μm × 5 μm have been investigated. Simulations have shown that such micromirrors could be activated with 107 V to achieve f-number of 1.25. The damage threshold has been estimated for various FRAM sizes. Finally, design of a conceptual miniaturized projector based on 1000×1 array of 5 μm × 5 μm micromirrors is presented. The volume of this projector concept is about 12 cm3.

[A Method for Selecting Self-Adoptive Chromaticity of the Projected Markers].

PubMed

Zhao, Shou-bo; Zhang, Fu-min; Qu, Xing-hua; Zheng, Shi-wei; Chen, Zhe

2015-04-01

The authors designed a self-adaptive projection system which is composed of color camera, projector and PC. In detail, digital micro-mirror device (DMD) as a spatial light modulator for the projector was introduced in the optical path to modulate the illuminant spectrum based on red, green and blue light emitting diodes (LED). However, the color visibility of active markers is affected by the screen which has unknown reflective spectrum as well. Here active markers are projected spot array. And chromaticity feature of markers is sometimes submerged in similar spectral screen. In order to enhance the color visibility of active markers relative to screen, a method for selecting self-adaptive chromaticity of the projected markers in 3D scanning metrology is described. Color camera with 3 channels limits the accuracy of device characterization. For achieving interconversion of device-independent color space and device-dependent color space, high-dimensional linear model of reflective spectrum was built. Prior training samples provide additional constraints to yield high-dimensional linear model with more than three degrees of freedom. Meanwhile, spectral power distribution of ambient light was estimated. Subsequently, markers' chromaticity in CIE color spaces was selected via maximization principle of Euclidean distance. The setting values of RGB were easily estimated via inverse transform. Finally, we implemented a typical experiment to show the performance of the proposed approach. An 24 Munsell Color Checker was used as projective screen. Color difference in the chromaticity coordinates between the active marker and the color patch was utilized to evaluate the color visibility of active markers relative to the screen. The result comparison between self-adaptive projection system and traditional diode-laser light projector was listed and discussed to highlight advantage of our proposed method.

Localized basis sets for unbound electrons in nanoelectronics.

PubMed

Soriano, D; Jacob, D; Palacios, J J

2008-02-21

It is shown how unbound electron wave functions can be expanded in a suitably chosen localized basis sets for any desired range of energies. In particular, we focus on the use of Gaussian basis sets, commonly used in first-principles codes. The possible usefulness of these basis sets in a first-principles description of field emission or scanning tunneling microscopy at large bias is illustrated by studying a simpler related phenomenon: The lifetime of an electron in a H atom subjected to a strong electric field.

Insight into the optoelectronic and thermoelectric properties of Ca-based Zintl phase CaCd2X2 (X = P, As) from first principles calculation

NASA Astrophysics Data System (ADS)

Belfarh, T.; Batouche, M.; Seddik, T.; Uğur, G.; Omran, S. Bin; Bouhemadou, A.; Sandeep; Wang, Xiaotian; Sun, Xiao-Wei; Khenata, R.

2018-06-01

We have studied the structural, optical, electronic and thermoelectric properties of the CaCd2X2 (X = P, As) compounds by using the full-potential augmented plane wave plus local orbitals method (FP-APW + lo). The exchange-correlation potential was treated using both the gradient generalized approximation (WC-GGA) and local density approximation (LDA). The estimated structural parameters, including the lattice parameters and internal coordinates agree well with the available experimental data. Our computed band structure shows that both studied compounds are semiconductors, with direct band gaps (Γ-Γ) of approximately 1.78 eV and 1.2 eV for CaCd2P2 and CaCd2As2, respectively, using GGA-TB-mBJ approach. The calculated optical spectra reveal a strong response of these materials in the energy range between the visible light and extreme UV regions, making them a good candidate for optoelectronic devices. Thermoelectric parameters, such as thermal conductivity, electrical conductivity, Seebeck coefficient, power factor and figure of merit were calculated. We note that both the CaCd2P2 and CaCd2As2 compounds show promising thermoelectric properties.

Moss-Burstein shift in La-doped BaSnO3; A novel electron transport layer material for hybrid halide perovskite solar cells

NASA Astrophysics Data System (ADS)

Taya, Ankur; Rani, Priti; Kashyap, Manish K.

2018-04-01

Highly efficient hybrid (organic-inorganic) halide perovskite solar cells (PSCs) employ TiO2 as electron transport layer (ETL) but it impedes the device stability under solar illumination. Therefore, there is an imperative need to study the materials that can be the ideal replacement for TiO2 as ETL. With its growth at mild conditions recently by Shin et al. [Science, 356, 167 (2017)], La-doped BaSnO3 (LBSO) emerges out as an efficient candidate for ETL in PSCs. In this direction, we represent first-principles electronic properties and optical response of pristine and La-doped BaSnO3 using full potential linear augmented plane wave (FPLAPW) method within time efficient orbital independent modified Becke Johnson (mBJ) approach. Post La-doping, Moss-Burtsein shift is observed in BaSnO3 that establishes it as an excellent n-type transparent conducting oxide. The optical absorption spectra of LBSO has been analyzed to prove almost full transmittivity for energy ≤ 4eV which affirms LBSO as an ideal material for ETL in various PSCs.

Structural, electronic, elastic, thermoelectric and thermodynamic properties of the NbMSb half heusler (M=Fe, Ru, Os) compounds with first principle calculations

NASA Astrophysics Data System (ADS)

Abid, O. Miloud; Menouer, S.; Yakoubi, A.; Khachai, H.; Omran, S. Bin; Murtaza, G.; Prakash, Deo; Khenata, R.; Verma, K. D.

2016-05-01

The structural, electronic, elastic, thermoelectric and thermodynamic properties of NbMSb (M = Fe, Ru, Os) half heusler compounds are reported. The full-potential linearized augmented plane wave (FP-LAPW) plus local orbital (lo) method, based on the density functional theory (DFT) was employed for the present study. The equilibrium lattice parameter results are in good compliance with the available experimental measurements. The electronic band structure and Boltzmann transport calculations indicated a narrow indirect energy band gap for the compound having electronic structure favorable for thermoelectric performance as well as with substantial thermopowers at temperature ranges from 300 K to 800 K. Furthermore, good potential for thermoelectric performance (thermopower S ≥ 500 μeV) was found at higher temperature. In addition, the analysis of the charge density, partial and total densities of states (DOS) of three compounds demonstrate their semiconducting, ionic and covalent characters. Conversely, the calculated values of the Poisson's ratio and the B/G ratio indicate their ductile makeup. The thermal properties of the compounds were calculated by quasi-harmonic Debye model as implemented in the GIBBS code.

A first-principles investigation on the effects of magnetism on the Bain transformation of α-phase FeNi systems

NASA Astrophysics Data System (ADS)

Rahman, Gul; Gee Kim, In; Bhadeshia, H. K. D. H.

2012-03-01

The effects of magnetism on the Bain transformation of α-phase FeNi systems are investigated by using the full potential linearized augmented plane wave method based on the generalized gradient approximation. We found that Ni impurity in bcc Fe increases the lattice constant in the ferromagnetic (FM) states, but not in the nonmagnetic (NM) states. The shear modulus, G, and Young's modulus, E, of bcc Fe are also increased by raising the concentration of nickel. All the compositions considered show high shear anisotropy, and the ratio of the bulk to shear modulus is greater than 1.75, implying ductility. The mean sound velocities in the [100] directions are greater than in the [110] directions. The Bain transformation, which is a component of martensitic transformation, has also been studied to reveal that NixFe1-x alloys are elastically unstable in the NM states, but not so in the FM states. The electronic structures explain these results in terms of the density of states at the Fermi level. It is evident that magnetism cannot be neglected when dealing with the Bain transformation in iron and its alloys.

Electronic, Optical and Thermoelectric Properties of 2H-CuAlO2: A First Principles Study

NASA Astrophysics Data System (ADS)

Bhamu, K. C.; Khenata, R.; Khan, Saleem Ayaz; Singh, Mangej; Priolkar, K. R.

2016-01-01

The electronic and optical properties of 2H-CuAlO2, including energy bands, density of states (DOS), optical dielectric behaviour, refractive index, absorption coefficient and optical conductivity, have been investigated within the framework of a full-potential linearized augmented plane wave scheme using different potentials. The direct and indirect band gaps for CuAlO2, computed using the Becke-Johnson potential, are estimated at 3.53 eV and 2.48 eV, respectively, which are in better agreement with the experimentally reported band gaps than those previously computed. The origin of energy bands is elucidated in terms of DOS, while the behaviour of the imaginary part of the dielectric constant is explained in terms of electronic transitions from valence bands to conduction bands. The computed value of the refractive index is 2.25 (1.94) for light perpendicular (parallel) to the c axis, in concordance with the available values. The overall shape of the spectral distribution for absorption coefficient and optical conductivity is also in accord with the reported data. The investigated thermoelectric properties indicate that CuAlO2 is a p-type semiconductor showing high effectiveness at low temperatures.

Structural, electronic and magnetic properties of LaCr2Si2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation

NASA Astrophysics Data System (ADS)

Endichi, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.

2018-06-01

The magnetic behavior of LaCr2Si2C compound is investigated in this work, using first principle methods, Monte Carlo simulation (MCS) and mean field approximation (MFA). The structural, electronic and magnetic properties are described using ab initio method in the framework of the Generalized Gradient Approximation (GGA), and the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K packages. We have also computed the coupling terms between magnetic atoms which are used in Hamiltonian model. A theoretical study realized by mean field approximation and Monte Carlo Simulation within the Ising model is used to more understand the magnetic properties of this compound. Thereby, our results showed a ferromagnetic ordering of the Cr magnetic moments below the Curie temperature of 30 K (Tc < 30 K) in LaCr2Si2C. Other parameters are also computed as: the magnetization, the energy, the specific heat and the susceptibility. This material shows the small sign of supra-conductivity; and future researches could be focused to enhance the transport and magnetic properties of this system.

Electronic and magnetic structures of Fe3O4 ferrimagnetic investigated by first principle, mean field and series expansions calculations

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O.; El Moussaoui, H.

2015-03-01

Self-consistent ab initio calculations, based on density functional theory (DFT) approach and using a full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Fe3O4. Polarized spin and spin-orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Fe plans. Magnetic moment considered to lie along (010) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Fe-Fe in Fe3O4 are given using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility of with the magnetic moments, mFe in Fe3O4 is given up to seventh order series in (1/kBT). The Néel temperature TN is obtained by HTSEs of the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.

Low-cost structured-light based 3D capture system design

NASA Astrophysics Data System (ADS)

Dong, Jing; Bengtson, Kurt R.; Robinson, Barrett F.; Allebach, Jan P.

2014-03-01

Most of the 3D capture products currently in the market are high-end and pricey. They are not targeted for consumers, but rather for research, medical, or industrial usage. Very few aim to provide a solution for home and small business applications. Our goal is to fill in this gap by only using low-cost components to build a 3D capture system that can satisfy the needs of this market segment. In this paper, we present a low-cost 3D capture system based on the structured-light method. The system is built around the HP TopShot LaserJet Pro M275. For our capture device, we use the 8.0 Mpixel camera that is part of the M275. We augment this hardware with two 3M MPro 150 VGA (640 × 480) pocket projectors. We also describe an analytical approach to predicting the achievable resolution of the reconstructed 3D object based on differentials and small signal theory, and an experimental procedure for validating that the system under test meets the specifications for reconstructed object resolution that are predicted by our analytical model. By comparing our experimental measurements from the camera-projector system with the simulation results based on the model for this system, we conclude that our prototype system has been correctly configured and calibrated. We also conclude that with the analytical models, we have an effective means for specifying system parameters to achieve a given target resolution for the reconstructed object.

On the regularized fermionic projector of the vacuum

NASA Astrophysics Data System (ADS)

Finster, Felix

2008-03-01

We construct families of fermionic projectors with spherically symmetric regularization, which satisfy the condition of a distributional MP-product. The method is to analyze regularization tails with a power law or logarithmic scaling in composite expressions in the fermionic projector. The resulting regularizations break the Lorentz symmetry and give rise to a multilayer structure of the fermionic projector near the light cone. Furthermore, we construct regularizations which go beyond the distributional MP-product in that they yield additional distributional contributions supported at the origin. The remaining freedom for the regularization parameters and the consequences for the normalization of the fermionic states are discussed.

Design for Natural Breast Augmentation: The ICE Principle.

PubMed

Mallucci, Patrick; Branford, Olivier Alexandre

2016-06-01

The authors' published studies have helped define breast beauty in outlining key parameters that contribute to breast attractiveness. The "ICE" principle puts design into practice. It is a simplified formula for inframammary fold incision planning as part of the process for determining implant selection and placement to reproduce the 45:55 ratio previously described as fundamental to natural breast appearance. The formula is as follows: implant dimensions (I) - capacity of the breast (C) = excess tissue required (E). The aim of this study was to test the accuracy of the ICE principle for producing consistent natural beautiful results in breast augmentation. A prospective analysis of 50 consecutive women undergoing primary breast augmentation by means of an inframammary fold incision with anatomical or round implants was performed. The ICE principle was applied to all cases to determine implant selection, placement, and incision position. Changes in parameters between preoperative and postoperative digital clinical photographs were analyzed. The mean upper pole-to-lower pole ratio changed from 52:48 preoperatively to 45:55 postoperatively (p < 0.0001). Mean nipple angulation was also statistically significantly elevated from 11 degrees to 19 degrees skyward (p ≤ 0.0005). Accuracy of incision placement in the fold was 99.7 percent on the right and 99.6 percent on the left, with a standard error of only 0.2 percent. There was a reduction in variability for all key parameters. The authors have shown using the simple ICE principle for surgical planning in breast augmentation that attractive natural breasts may be achieved consistently and with precision. Therapeutic, IV.

First-arrival traveltime computation for quasi-P waves in 2D transversely isotropic media using Fermat’s principle-based fast marching

NASA Astrophysics Data System (ADS)

Hu, Jiangtao; Cao, Junxing; Wang, Huazhong; Wang, Xingjian; Jiang, Xudong

2017-12-01

First-arrival traveltime computation for quasi-P waves in transversely isotropic (TI) media is the key component of tomography and depth migration. It is appealing to use the fast marching method in isotropic media as it efficiently computes traveltime along an expanding wavefront. It uses the finite difference method to solve the eikonal equation. However, applying the fast marching method in anisotropic media faces challenges because the anisotropy introduces additional nonlinearity in the eikonal equation and solving this nonlinear eikonal equation with the finite difference method is challenging. To address this problem, we present a Fermat’s principle-based fast marching method to compute traveltime in two-dimensional TI media. This method is applicable in both vertical and tilted TI (VTI and TTI) media. It computes traveltime along an expanding wavefront using Fermat’s principle instead of the eikonal equation. Thus, it does not suffer from the nonlinearity of the eikonal equation in TI media. To compute traveltime using Fermat’s principle, the explicit expression of group velocity in TI media is required to describe the ray propagation. The moveout approximation is adopted to obtain the explicit expression of group velocity. Numerical examples on both VTI and TTI models show that the traveltime contour obtained by the proposed method matches well with the wavefront from the wave equation. This shows that the proposed method could be used in depth migration and tomography.

77 FR 34967 - Notice of Issuance of Final Determination Concerning Digital Projectors

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-12

... six function tests in the ``post test'', the EDID firmware is programmed into the digital projectors... tests and consists of at least 97 steps taking approximately 137.8 minutes. After the whole projector is... includes 11 kinds of function tests and consists of at least 97 steps which will take approximately 11...

76 FR 30180 - Notice of Issuance of Final Determination Concerning Pocket Projectors

Federal Register 2010, 2011, 2012, 2013, 2014

2011-05-24

..., and adhering by electrostatic means. The finished projector will undergo a series of tests in Taiwan: A pre-test, a run-in test, and a function test. The pre-test consists of: ensuring that the... the projector is turned on (developed in Taiwan), (2) test patterns that are projected on the screen...

The Development of a Computer Controlled Super 8 Motion Picture Projector.

ERIC Educational Resources Information Center

Reynolds, Eldon J.

Instructors in Child Development at the University of Texas at Austin selected sound motion pictures as the most effective medium to simulate the observation of children in nursery laboratories. A computer controlled projector was designed for this purpose. An interface and control unit controls the Super 8 projector from a time-sharing computer…

Relative contributions from the ventricle and arterial tree to arterial pressure and its amplification: an experimental study

PubMed Central

Alastruey, Jordi; Chowienczyk, Phil; Rutten, Marcel C. M.; Segers, Patrick; Schaeffter, Tobias

2017-01-01

Arterial pressure is an important diagnostic parameter for cardiovascular disease. However, relative contributions of individual ventricular and arterial parameters in generating and augmenting pressure are not understood. Using a novel experimental arterial model, our aim was to characterize individual parameter contributions to arterial pressure and its amplification. A piston-driven ventricle provided programmable stroke profiles into various silicone arterial trees and a bovine aorta. Inotropy was varied in the ventricle, and arterial parameters modulated included wall thickness, taper and diameter, the presence of bifurcation, and a native aorta (bovine) versus silicone. Wave reflection at bifurcations was measured and compared with theory, varying parent-to-child tube diameter ratios, and branch angles. Intravascular pressure-tip wires and ultrasonic flow probes measured pressure and flow. Increasing ventricular inotropy independently augmented pressure amplification from 17% to 61% between the lower and higher systolic gradient stroke profiles in the silicone arterial network and from 10% to 32% in the bovine aorta. Amplification increased with presence of a bifurcation, decreasing wall thickness and vessel taper. Pulse pressure increased with increasing wall thickness (stiffness) and taper angle and decreasing diameter. Theoretical predictions of wave transmission through bifurcations werre similar to measurements (correlation: 0.91, R2 = 0.94) but underestimated wave reflection (correlation: 0.75, R2 = 0.94), indicating energy losses during mechanical wave reflection. This study offers the first comprehensive investigation of contributors to hypertensive pressure and its propagation throughout the arterial tree. Importantly, ventricular inotropy plays a crucial role in the amplification of peripheral pressure wave, which offers opportunity for noninvasive assessment of ventricular health. NEW & NOTEWORTHY The present study distinguishes contributions from cardiac and arterial parameters to elevated blood pressure and pressure amplification. Most importantly, it offers the first evidence that ventricular inotropy, an indicator of ventricular function, is an independent determinant of pressure amplification and could be measured with such established devices such as the SphygmoCor. PMID:28576835

Relative contributions from the ventricle and arterial tree to arterial pressure and its amplification: an experimental study.

PubMed

Gaddum, Nicholas; Alastruey, Jordi; Chowienczyk, Phil; Rutten, Marcel C M; Segers, Patrick; Schaeffter, Tobias

2017-09-01

Arterial pressure is an important diagnostic parameter for cardiovascular disease. However, relative contributions of individual ventricular and arterial parameters in generating and augmenting pressure are not understood. Using a novel experimental arterial model, our aim was to characterize individual parameter contributions to arterial pressure and its amplification. A piston-driven ventricle provided programmable stroke profiles into various silicone arterial trees and a bovine aorta. Inotropy was varied in the ventricle, and arterial parameters modulated included wall thickness, taper and diameter, the presence of bifurcation, and a native aorta (bovine) versus silicone. Wave reflection at bifurcations was measured and compared with theory, varying parent-to-child tube diameter ratios, and branch angles. Intravascular pressure-tip wires and ultrasonic flow probes measured pressure and flow. Increasing ventricular inotropy independently augmented pressure amplification from 17% to 61% between the lower and higher systolic gradient stroke profiles in the silicone arterial network and from 10% to 32% in the bovine aorta. Amplification increased with presence of a bifurcation, decreasing wall thickness and vessel taper. Pulse pressure increased with increasing wall thickness (stiffness) and taper angle and decreasing diameter. Theoretical predictions of wave transmission through bifurcations werre similar to measurements (correlation: 0.91, R 2 = 0.94) but underestimated wave reflection (correlation: 0.75, R 2 = 0.94), indicating energy losses during mechanical wave reflection. This study offers the first comprehensive investigation of contributors to hypertensive pressure and its propagation throughout the arterial tree. Importantly, ventricular inotropy plays a crucial role in the amplification of peripheral pressure wave, which offers opportunity for noninvasive assessment of ventricular health. NEW & NOTEWORTHY The present study distinguishes contributions from cardiac and arterial parameters to elevated blood pressure and pressure amplification. Most importantly, it offers the first evidence that ventricular inotropy, an indicator of ventricular function, is an independent determinant of pressure amplification and could be measured with such established devices such as the SphygmoCor. Copyright © 2017 the American Physiological Society.

Prospects of Anderson's theorem for disordered cuprate superconductors

NASA Astrophysics Data System (ADS)

Ghosal, Amit; Chakraborty, Debmalya; Kaushal, Nitin

2018-05-01

We develop a simple pairing theory of superconductivity in strongly correlated d-wave superconductors for up to a moderate strength of disorder. Our description implements the key ideas of Anderson, originally proposed for disordered s-wave superconductors, but in addition takes care of the inherent strong electronic repulsion in these compounds, as well as the inhomogeneities. We first obtain the self-consistent one-particle states, that capture the effects of disorder exactly, and strong correlations using Gutzwiller approximation. These 'normal states' (at zero temperature) when coupled through BCS-type pairing attractions, produces results which are nearly identical to those from a more sophisticated Gutzwiller augmented Bogoliubov-de Gennes analysis.

High-speed measurements of steel-plate deformations during laser surface processing.

PubMed

Jezersek, Matija; Gruden, Valter; Mozina, Janez

2004-10-04

In this paper we present a novel approach to monitoring the deformations of a steel plate's surface during various types of laser processing, e.g., engraving, marking, cutting, bending, and welding. The measuring system is based on a laser triangulation principle, where the laser projector generates multiple lines simultaneously. This enables us to measure the shape of the surface with a high sampling rate (80 Hz with our camera) and high accuracy (+/-7 microm). The measurements of steel-plate deformations for plates of different thickness and with different illumination patterns are presented graphically and in an animation.

The ideal imaging AR waveguide

NASA Astrophysics Data System (ADS)

Grey, David J.

2017-06-01

Imaging waveguides are a key development that are helping to create the Augmented Reality revolution. They have the ability to use a small projector as an input and produce a wide field of view, large eyebox, full colour, see-through image with good contrast and resolution. WaveOptics is at the forefront of this AR technology and has developed and demonstrated an approach which is readily scalable. This paper presents our view of the ideal near-to-eye imaging AR waveguide. This will be a single-layer waveguide which can be manufactured in high volume and low cost, and is suitable for small form factor applications and all-day wear. We discuss the requirements of the waveguide for an excellent user experience. When enhanced (AR) viewing is not required, the waveguide should have at least 90% transmission, no distracting artifacts and should accommodate the user's ophthalmic prescription. When enhanced viewing is required, additionally, the waveguide requires excellent imaging performance, this includes resolution to the limit of human acuity, wide field of view, full colour, high luminance uniformity and contrast. Imaging waveguides are afocal designs and hence cannot provide ophthalmic correction. If the user requires this correction then they must wear either contact lenses, prescription spectacles or inserts. The ideal imaging waveguide would need to cope with all of these situations so we believe it must be capable of providing an eyebox at an eye relief suitable for spectacle wear which covers a significant range of population inter-pupillary distances. We describe the current status of our technology and review existing imaging waveguide technologies against the ideal component.

Charge-density-shear-moduli relationships in aluminum-lithium alloys.

PubMed

Eberhart, M

2001-11-12

Using the first principles full-potential linear-augmented-Slater-type orbital technique, the energies and charge densities of aluminum and aluminum-lithium supercells have been computed. The experimentally observed increase in aluminum's shear moduli upon alloying with lithium is argued to be the result of predictable changes to aluminum's total charge density, suggesting that simple rules may allow the alloy designer to predict the effects of dilute substitutional elements on alloy elastic response.

Invisible waves and hidden realms: augmented reality and experimental art

NASA Astrophysics Data System (ADS)

Ruzanka, Silvia

2012-03-01

Augmented reality is way of both altering the visible and revealing the invisible. It offers new opportunities for artistic exploration through virtual interventions in real space. In this paper, the author describes the implementation of two art installations using different AR technologies, one using optical marker tracking on mobile devices and one integrating stereoscopic projections into the physical environment. The first artwork, De Ondas y Abejas (The Waves and the Bees), is based on the widely publicized (but unproven) hypothesis of a link between cellphone radiation and the phenomenon of bee colony collapse disorder. Using an Android tablet, viewers search out small fiducial markers in the shape of electromagnetic waves hidden throughout the gallery, which reveal swarms of bees scattered on the floor. The piece also creates a generative soundscape based on electromagnetic fields. The second artwork, Urban Fauna, is a series of animations in which features of the urban landscape become plants and animals. Surveillance cameras become flocks of birds while miniature cellphone towers, lampposts, and telephone poles grow like small seedlings in time-lapse animation. The animations are presented as small stereoscopic projections, integrated into the physical space of the gallery. These two pieces explore the relationship between nature and technology through the visualization of invisible forces and hidden alternate realities.

Multi-projector auto-calibration and placement optimization for non-planar surfaces

NASA Astrophysics Data System (ADS)

Li, Dong; Xie, Jinghui; Zhao, Lu; Zhou, Lijing; Weng, Dongdong

2015-10-01

Non-planar projection has been widely applied in virtual reality and digital entertainment and exhibitions because of its flexible layout and immersive display effects. Compared with planar projection, a non-planar projection is more difficult to achieve because projector calibration and image distortion correction are difficult processes. This paper uses a cylindrical screen as an example to present a new method for automatically calibrating a multi-projector system in a non-planar environment without using 3D reconstruction. This method corrects the geometric calibration error caused by the screen's manufactured imperfections, such as an undulating surface or a slant in the vertical plane. In addition, based on actual projection demand, this paper presents the overall performance evaluation criteria for the multi-projector system. According to these criteria, we determined the optimal placement for the projectors. This method also extends to surfaces that can be parameterized, such as spheres, ellipsoids, and paraboloids, and demonstrates a broad applicability.

Group theoretical derivation of the minimal coupling principle

NASA Astrophysics Data System (ADS)

Nisticò, Giuseppe

2017-04-01

The group theoretical methods worked out by Bargmann, Mackey and Wigner, which deductively establish the Quantum Theory of a free particle for which Galileian transformations form a symmetry group, are extended to the case of an interacting particle. In doing so, the obstacles caused by loss of symmetry are overcome. In this approach, specific forms of the wave equation of an interacting particle, including the equation derived from the minimal coupling principle, are implied by particular first-order invariance properties that characterize the interaction with respect to specific subgroups of Galileian transformations; moreover, the possibility of yet unknown forms of the wave equation is left open.

The Use of Steady and Unsteady Detonation Waves for Propulsion Systems

NASA Technical Reports Server (NTRS)

Adelman, Henry G.; Menees, Gene P.; Cambier, Jean-Luc; Bowles, Jeffrey V.; Cavolowsky, John A. (Technical Monitor)

1995-01-01

Detonation wave enhanced supersonic combustors such as the Oblique Detonation Wave Engine (ODWE) are attractive propulsion concepts for hypersonic flight. These engines utilize detonation waves to enhance fuel-air mixing and combustion. The benefits of wave combustion systems include shorter and lighter engines which require less cooling and generate lower internal drag. These features allow air-breathing operation at higher Mach numbers than the diffusive burning scramjet delaying the need for rocket engine augmentation. A comprehensive vehicle synthesis code has predicted the aerodynamic characteristics and structural size and weight of a typical single-stage-to-orbit vehicle using an ODWE. Other studies have focused on the use of unsteady or pulsed detonation waves. For low speed applications, pulsed detonation engines (PDE) have advantages in low weight and higher efficiency than turbojets. At hypersonic speeds, the pulsed detonations can be used in conjunction with a scramjet type engine to enhance mixing and provide thrust augmentation.

Electronic and optical response of zirconium sulphoselenides: Compton spectroscopy and first-principles calculations

NASA Astrophysics Data System (ADS)

Kumar, Kishor; Bhatt, Samir; Jani, A. R.; Ahuja, B. L.

2015-12-01

We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree-Fock (HF), density functional theory (DFT) with revised functional of Perdew-Becke-Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke-Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr-4d, S-3p and Se-4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics.

First principles study on structural, electronic and optical properties of Ga1-xBxP ternary alloys (x = 0, 0.25, 0.5, 0.75 and 1)

NASA Astrophysics Data System (ADS)

Hoat, D. M.; Rivas Silva, J. F.; Méndez Blas, A.

2018-07-01

The structural, electronic and optical properties of GaP, BP binary compounds and their ternary alloys Ga1-xBxP (x = 0.25, 0.5 and 0.75) have been studied by full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT) as implemented in WIEN2k package. Local density approximation (LDA) and generalized gradient approximation (GGA) as proposed by Perdew-Burke-Ernzerhof (PBE), Wu-Cohen (WC) and PBE for solid (PBESol) were used for treatment of exchange-correlation effect in calculations. Additionally, the Tran-Blaha modified Becke-Johnson (mBJ) potential was also employed for electronic and optical calculations due to that it gives very accurate band gap of solids. As B concentration increases, the lattice constant reduces and the energy band gap firstly decreases for small composition x and then it shows increasing trend until pure BP. Our results show that the indirect-direct band gap transition can be reached from x = 0.33. The linear optical properties, such as reflectivity, absorption coefficient, refractive index and optical conductivity of binary compounds and ternary alloys were derived from their calculated complex dielectric function in wide energy range up to 30 eV, and the alloying effect on these properties was also analyzed in detail.

Hydrogen storage in lithium hydride: A theoretical approach

NASA Astrophysics Data System (ADS)

Banger, Suman; Nayak, Vikas; Verma, U. P.

2018-04-01

First principles calculations have been carried out to analyze structural stability of lithium hydride (LiH) in NaCl phase using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Calculations have been extended to physiosorbed H-atom compounds LiH·H2, LiH·3H2 and LiH·4H2. The obtained results are discussed in the paper. The results for LiH are in excellent agreement with earlier reported data. The obtained direct energy band gap of LiH is 3.0 eV which is in excellent agreement with earlier reported theoretical band gap. The electronic band structure plots of the hydrogen adsorbed compounds show metallic behavior. The elastic constants, anisotropy factor, shear modulus, Young's modulus, Poisson's ratio and cohesive energies of all the compounds are calculated. Calculation of the optical spectra such as the real and imaginary parts of dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range 0-15 eV. The obtained results for LiH·H2, LiH·3H2 and LiH·4H2, are reported for the first time. This study has been made in search of materials for hydrogen storage. It is concluded that LiH is a promising material for hydrogen storage.

The Use of a Computer-Controlled Random Access Slide Projector for Rapid Information Display.

ERIC Educational Resources Information Center

Muller, Mark T.

A 35mm random access slide projector operated in conjunction with a computer terminal was adapted to meet the need for a more rapid and complex graphic display mechanism than is currently available with teletypewriter terminals. The model projector can be operated manually to provide for a maintenance checkout of the electromechanical system.…

3D mouse shape reconstruction based on phase-shifting algorithm for fluorescence molecular tomography imaging system.

PubMed

Zhao, Yue; Zhu, Dianwen; Baikejiang, Reheman; Li, Changqing

2015-11-10

This work introduces a fast, low-cost, robust method based on fringe pattern and phase shifting to obtain three-dimensional (3D) mouse surface geometry for fluorescence molecular tomography (FMT) imaging. We used two pico projector/webcam pairs to project and capture fringe patterns from different views. We first calibrated the pico projectors and the webcams to obtain their system parameters. Each pico projector/webcam pair had its own coordinate system. We used a cylindrical calibration bar to calculate the transformation matrix between these two coordinate systems. After that, the pico projectors projected nine fringe patterns with a phase-shifting step of 2π/9 onto the surface of a mouse-shaped phantom. The deformed fringe patterns were captured by the corresponding webcam respectively, and then were used to construct two phase maps, which were further converted to two 3D surfaces composed of scattered points. The two 3D point clouds were further merged into one with the transformation matrix. The surface extraction process took less than 30 seconds. Finally, we applied the Digiwarp method to warp a standard Digimouse into the measured surface. The proposed method can reconstruct the surface of a mouse-sized object with an accuracy of 0.5 mm, which we believe is sufficient to obtain a finite element mesh for FMT imaging. We performed an FMT experiment using a mouse-shaped phantom with one embedded fluorescence capillary target. With the warped finite element mesh, we successfully reconstructed the target, which validated our surface extraction approach.

Analysis and Compensation for Lateral Chromatic Aberration in a Color Coding Structured Light 3D Measurement System.

PubMed

Huang, Junhui; Xue, Qi; Wang, Zhao; Gao, Jianmin

2016-09-03

While color-coding methods have improved the measuring efficiency of a structured light three-dimensional (3D) measurement system, they decreased the measuring accuracy significantly due to lateral chromatic aberration (LCA). In this study, the LCA in a structured light measurement system is analyzed, and a method is proposed to compensate the error caused by the LCA. Firstly, based on the projective transformation, a 3D error map of LCA is constructed in the projector images by using a flat board and comparing the image coordinates of red, green and blue circles with the coordinates of white circles at preselected sample points within the measurement volume. The 3D map consists of the errors, which are the equivalent errors caused by LCA of the camera and projector. Then in measurements, error values of LCA are calculated and compensated to correct the projector image coordinates through the 3D error map and a tri-linear interpolation method. Eventually, 3D coordinates with higher accuracy are re-calculated according to the compensated image coordinates. The effectiveness of the proposed method is verified in the following experiments.

Analysis and Compensation for Lateral Chromatic Aberration in a Color Coding Structured Light 3D Measurement System

PubMed Central

Huang, Junhui; Xue, Qi; Wang, Zhao; Gao, Jianmin

2016-01-01

While color-coding methods have improved the measuring efficiency of a structured light three-dimensional (3D) measurement system, they decreased the measuring accuracy significantly due to lateral chromatic aberration (LCA). In this study, the LCA in a structured light measurement system is analyzed, and a method is proposed to compensate the error caused by the LCA. Firstly, based on the projective transformation, a 3D error map of LCA is constructed in the projector images by using a flat board and comparing the image coordinates of red, green and blue circles with the coordinates of white circles at preselected sample points within the measurement volume. The 3D map consists of the errors, which are the equivalent errors caused by LCA of the camera and projector. Then in measurements, error values of LCA are calculated and compensated to correct the projector image coordinates through the 3D error map and a tri-linear interpolation method. Eventually, 3D coordinates with higher accuracy are re-calculated according to the compensated image coordinates. The effectiveness of the proposed method is verified in the following experiments. PMID:27598174

Project: "Project!"

ERIC Educational Resources Information Center

Grayson, Katherine

2007-01-01

In November 2006, the editors of "Campus Technology" launched their first-ever High-Resolution Projection Study, to find out if the latest in projector technology could really make a significant difference in teaching, learning, and educational innovation on US campuses. The author and her colleagues asked campus educators,…

U. S. Army Land Warfare Laboratory. Volume II Appendix B. Task Sheets

DTIC Science & Technology

1974-06-01

Free-Drop Water Container B-256 *06-S-64 Riot Shield 01-S-65 Cl Mob Control Equipment Studies 3-257 02-S-65 Compass - Fog and Fungus Proof B-258 03-S-65...Combustion Engine B-360 05-C-69 Mini-Grenade Munitions 3-36. 06-C-69 Explosive Detector - Plasma Chromatography -chnique B1-362 07-C-69 Grenade, Smoke...Mechanical Earth Waves B-406 05-P-63 Non-Electric Projector B-407 06-P-63 Communication by Earth Currents B-408 07-P-63 Ultrasonics B-409 08-P-63 Acoustic

Microscopic Lagrangian description of warm plasmas. IV - Macroscopic approximation

NASA Technical Reports Server (NTRS)

Kim, H.; Crawford, F. W.

1983-01-01

The averaged-Lagrangian method is applied to linear wave propagation and nonlinear three-wave interaction in a warm magnetoplasma, in the macroscopic approximation. The microscopic Lagrangian treated by Kim and Crawford (1977) and by Galloway and Crawford (1977) is first expanded to third order in perturbation. Velocity integration is then carried out, before applying Hamilton's principle to obtain a general description of wave propagation and coupling. The results are specialized to the case of interaction between two electron plasma waves and an Alfven wave. The method is shown to be more powerful than the alternative possibility of working from the beginning with a macroscopic Lagrangian density.

Existence and exponential stability of traveling waves for delayed reaction-diffusion systems

NASA Astrophysics Data System (ADS)

Hsu, Cheng-Hsiung; Yang, Tzi-Sheng; Yu, Zhixian

2018-03-01

The purpose of this work is to investigate the existence and exponential stability of traveling wave solutions for general delayed multi-component reaction-diffusion systems. Following the monotone iteration scheme via an explicit construction of a pair of upper and lower solutions, we first obtain the existence of monostable traveling wave solutions connecting two different equilibria. Then, applying the techniques of weighted energy method and comparison principle, we show that all solutions of the Cauchy problem for the considered systems converge exponentially to traveling wave solutions provided that the initial perturbations around the traveling wave fronts belong to a suitable weighted Sobolev space.

Application of Satellite Based Augmentation Systems to Altitude Separation

NASA Astrophysics Data System (ADS)

Magny, Jean Pierre

This paper presents the application of GNSS1, or more precisely of Satellite Based Augmentation Systems (SBAS), to vertical separation for en-route, approach and landing operations. Potential improvements in terms of operational benefit and of safety are described for two main applications. First, vertical separation between en-route aircraft, which requires a system available across wide areas. SBAS (EGNOS, WAAS, and MSAS) are very well suited for this purpose before GNSS2 becomes available. And secondly, vertical separation from the ground during approach and landing, for which preliminary design principles of instrument approach procedures and safety issues are presented. Approach and landing phases are the subject of discussions within ICAO GNSS-P. En-route phases have been listed as GNSS-P future work and by RTCA for development of new equipments.

A Survey of Principles Instructors: Why Lecture Prevails

ERIC Educational Resources Information Center

Goffe, William L.; Kauper, David

2014-01-01

For many years, surveys have shown that lecture is the dominant method for teaching principles of economics (Watts and Schaur 2011; Watts and Becker 2008; Becker and Watts 1996, 2001a, b). The authors confirm this and augment it by asking why principles instructors teach the way they do. The respondents, 340 principles instructors at the 2012…

Developing the Alphabetic Principle to Aid Text-Based Augmentative and Alternative Communication Use by Adults With Low Speech Intelligibility and Intellectual Disabilities

PubMed Central

Schmidt-Naylor, Anna C.; Brady, Nancy C.

2017-01-01

Purpose We explored alphabet supplementation as an augmentative and alternative communication strategy for adults with minimal literacy. Study 1's goal was to teach onset-letter selection with spoken words and assess generalization to untaught words, demonstrating the alphabetic principle. Study 2 incorporated alphabet supplementation within a naming task and then assessed effects on speech intelligibility. Method Three men with intellectual disabilities (ID) and low speech intelligibility participated. Study 1 used a multiple-probe design, across three 20-word sets, to show that our computer-based training improved onset-letter selection. We also probed generalization to untrained words. Study 2 taught onset-letter selection for 30 new words chosen for functionality. Five listeners transcribed speech samples of the 30 words in 2 conditions: speech only and speech with alphabet supplementation. Results Across studies 1 and 2, participants demonstrated onset-letter selection for at least 90 words. Study 1 showed evidence of the alphabetic principle for some but not all word sets. In study 2, participants readily used alphabet supplementation, enabling listeners to understand twice as many words. Conclusions This is the first demonstration of alphabet supplementation in individuals with ID and minimal literacy. The large number of words learned holds promise both for improving communication and providing a foundation for improved literacy. PMID:28474087

Solid-state (127)I NMR and GIPAW DFT study of metal iodides and their hydrates: structure, symmetry, and higher-order quadrupole-induced effects.

PubMed

Widdifield, Cory M; Bryce, David L

2010-10-14

Central-transition (127)I solid-state nuclear magnetic resonance (SSNMR) spectra are presented for several anhydrous group 2 metal iodides (MgI(2), CaI(2), SrI(2), and BaI(2)), hydrates (BaI(2)·2H(2)O and SrI(2)·6H(2)O), and CdI(2) (4H polytype). Variable offset cumulative spectrum data acquisition coupled with echo pulse sequences and an 'ultrahigh' applied field of 21.1 T were usually suitable to acquire high-quality spectra. Spectral analysis revealed iodine-127 nuclear quadrupole coupling constants (C(Q)((127)I)) ranging in magnitude from 43.5 (CaI(2)) to 214 MHz (one site in SrI(2)). For very large C(Q), analytical second-order perturbation theory could not be used to reliably extract chemical shifts and a treatment which includes quadrupolar effects exactly was required (Bain, A. D. Mol. Phys. 2003, 101, 3163). Differences between second-order and exact modeling allowed us to observe 'higher-order' quadrupole-induced effects for the first time. This finding will have implications for the interpretation of SSNMR spectra of quadrupolar nuclei with large quadrupole moments. In favorable situations (i.e., C(Q)((127)I) < 120 MHz), measurements were also performed at 11.75 T which when combined with the 21.1 T data allowed us to measure iodine chemical shift (CS) tensor spans in the range from 60 (BaI(2)·2H(2)O) to 300 ppm (one site in BaI(2)). These measurements represent the first complete characterizations (i.e., electric field gradient and CS tensors as well as their relative orientation) of noncubic iodide sites using (127)I SSNMR. In select cases, the SSNMR data are supported with (127)I NQR measurements. We also summarize a variety of trends in the halogen SSNMR parameters for group 2 metal halides. Gauge-including projector-augmented wave DFT computations are employed to complement the experimental observations, to predict potential structures for the two hydrates, and to highlight the sensitivity of C(Q)((127)I) to minute structural changes, which has potential applications in NMR crystallography.

Non-moving Hadamard matrix diffusers for speckle reduction in laser pico-projectors

NASA Astrophysics Data System (ADS)

Thomas, Weston; Middlebrook, Christopher

2014-12-01

Personal electronic devices such as cell phones and tablets continue to decrease in size while the number of features and add-ons keep increasing. One particular feature of great interest is an integrated projector system. Laser pico-projectors have been considered, but the technology has not been developed enough to warrant integration. With new advancements in diode technology and MEMS devices, laser-based projection is currently being advanced for pico-projectors. A primary problem encountered when using a pico-projector is coherent interference known as speckle. Laser speckle can lead to eye irritation and headaches after prolonged viewing. Diffractive optical elements known as diffusers have been examined as a means to lower speckle contrast. This paper presents a binary diffuser known as a Hadamard matrix diffuser. Using two static in-line Hadamard diffusers eliminates the need for rotation or vibration of the diffuser for temporal averaging. Two Hadamard diffusers were fabricated and contrast values measured showing good agreement with theory and simulated values.

Apparatus for Teaching Physics.

ERIC Educational Resources Information Center

Gottlieb, Herbert H., Ed.

1980-01-01

Presents two experimental set-ups. The first demonstrates the law of Malus using a pair of Polaroid polarizers and a monochromatic light source with an interference filter. The second describes a modification of Hilton's apparatus to demonstrate the effects of the magnetic hysteresis on an overhead projector. (CS)

Use of an approximate similarity principle for the thermal scaling of a full-scale thrust augmenting ejector

NASA Technical Reports Server (NTRS)

Barankiewicz, Wendy S.; Perusek, Gail P.; Ibrahim, Mounir B.

1992-01-01

Full temperature ejector model simulations are expensive, and difficult to implement experimentally. If an approximate similarity principle could be established, properly chosen performance parameters should be similar for both hot and cold flow tests if the initial Mach number and total pressures of the flow field are held constant. Existing ejector data is used to explore the utility of one particular similarity principle; the Munk and Prim similarity principle for isentropic flows. Static performance test data for a full-scale thrust augmenting ejector are analyzed for primary flow temperatures up to 1560 R. At different primary temperatures, exit pressure contours are compared for similarity. A nondimensional flow parameter is then used to eliminate primary nozzle temperature dependence and verify similarity between the hot and cold flow experiments.

Use of an approximate similarity principle for the thermal scaling of a full-scale thrust augmenting ejector

NASA Technical Reports Server (NTRS)

Barankiewicz, Wendy; Perusek, Gail P.; Ibrahim, Mounir

1992-01-01

Full temperature ejector model simulations are expensive, and difficult to implement experimentally. If an approximate similarity principle could be established, properly chosen performance parameters should be similar for both hot and cold flow tests if the initial Mach number and total pressures of the flow field are held constant. Existing ejector data is used to explore the utility of one particular similarity principle; the Munk and Prim similarity principle for isentropic flows. Static performance test data for a full-scale thrust augmenting ejector are analyzed for primary flow temperatures up to 1560 R. At different primary temperatures, exit pressure contours are compared for similarity. A nondimensional flow paramenter is then used to eliminate primary nozzle temperature dependence and verify similarity between the hot and cold flow experiments.

The Coupling of Related Demonstrations to Illustrate Principles in Chemical Kinetics and Equilibrium

NASA Astrophysics Data System (ADS)

Pacer, Richard A.

1997-05-01

Two very simple lecture demonstrations, both involving the reaction of magnesium with one or more dilute acids, are linked together to illustrate principles in chemical kinetics and equilibrium. In the first, crumpled Mg ribbon is placed in the nipple of a baby bottle holding 200 mL of 0.40 M HCl. The bottle is inverted into a large beaker of water, and the volume of H2 gas generated in one minute is measured. the experiment is repeated with 0.60 M HCl. The rate law, Rate = k[H+]n, is developed from the data. In the second, equal lengths of Mg ribbon are placed in small beakers or Petri dishes, on an overhead projector, containing equal (0.80 to 1.0 M) concentrations of HCl, H3BO3, and CH3CO2H. Acids are not identified; students are merely told that 'Acids A, B, and C are of the same molarity.' Students are then asked to explain why the rates are so different, which serves as a lead-in for the instructor to explain the meaning of a Ka value. Students readily conclude that one of the acids must be a strong acid, but are puzzled by the other two. [The enormous difference in the Ka values of acetic and boric acids results in a striking difference in their reaction rates.

On the stability of the electronic system in transition metal dichalcogenides.

PubMed

Faraggi, M N; Zubizarreta, X; Arnau, A; Silkin, V M

2016-05-11

Based on first-principles calculations, we prove that the origin of charge-density wave formation in metallic layered transition metal dichalcogenides (TMDC) is not due to an electronic effect, like the Fermi surface (FS) nesting, as it had been proposed. In particular, we consider NbSe2, NbS2, TaSe2, and TaS2 as representative examples of 2H-TMDC polytypes. Our main result consists that explicit inclusion of the matrix elements in first-principles calculations of the electron susceptibility [Formula: see text] removes, due to strong momentum dependence of the matrix elements, almost all the information about the FS topologies in the resulting [Formula: see text]. This finding strongly supports an interpretation in which the momentum dependence of the electron-phonon interaction is the only reason why the phenomenon of charge-density waves appears in this class of materials.

Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study

NASA Astrophysics Data System (ADS)

Gustafsson, Alexander; Okabayashi, Norio; Peronio, Angelo; Giessibl, Franz J.; Paulsson, Magnus

2017-08-01

We describe a first-principles method to calculate scanning tunneling microscopy (STM) images, and compare the results to well-characterized experiments combining STM with atomic force microscopy (AFM). The theory is based on density functional theory with a localized basis set, where the wave functions in the vacuum gap are computed by propagating the localized-basis wave functions into the gap using a real-space grid. Constant-height STM images are computed using Bardeen's approximation method, including averaging over the reciprocal space. We consider copper adatoms and single CO molecules adsorbed on Cu(111), scanned with a single-atom copper tip with and without CO functionalization. The calculated images agree with state-of-the-art experiments, where the atomic structure of the tip apex is determined by AFM. The comparison further allows for detailed interpretation of the STM images.

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

Rossi, Tuomas P., E-mail: tuomas.rossi@alumni.aalto.fi; Sakko, Arto; Puska, Martti J.

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate thatmore » the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.« less

Structural and thermoelectric properties of zintl-phase CaLiPn (Pn=As, Sb, Bi)

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

Chandran, Anoop K.; Gudelli, Vijay Kumar; Sreeparvathy, P.C.

First-principles calculations were carried out to study the structural, mechanical, dynamical and transport properties of zintl phase materials CaLiPn (Pn=As, Sb and Bi). We have used two different approaches to solve the system based on density functional theory. The plane wave pseudopotential approach has been used to study the structural and dynamical properties whereas, full potential linear augment plane wave method is used to examine the electronic structure, mechanical and thermoelectric properties. The calculated ground-state properties agree quite well with experimental values. The computed electronic structure shows the investigated compounds to be direct band gap semiconductors. Further, we have calculatedmore » the thermoelectric properties of all the investigated compounds for both the carriers at various temperatures. We found a high thermopower for both the carriers, especially n-type doping to be more favourable, which enabled us to predict that CaLiPn might have promising applications as a good thermoelectric material. Further, the phonon dispersion curves of the investigated compounds showed flat phonon modes and we also find lower optical and acoustic modes to cut each other at the lower frequency range, which further indicate the investigated compounds to possess reasonably low thermal conductivity. We have also analysed the low value of the thermal conductivity through the empirical relations and discussions are presented here. - Highlights: • Electronic band structure and chemical bonding. • Single crystalline elastic constants and poly crystalline elastic moduli. • Thermoelectric properties of zintl phase. • Lattice dynamics and phonon density of states.« less

Toward Computational Design of High-Efficiency Photovoltaics from First-Principles

DTIC Science & Technology

2016-08-15

dependence of exciton diffusion in conjugated small molecules, Applied Physics Letters, (04 2014): 0. doi: 10.1063/1.4871303 Guangfen Wu, Zi Li, Xu...principle approach based on the time- dependent density functional theory (TDDFT) to describe exciton states, including energy levels and many-body wave... depends more sensitively on the dimension and crystallinity of the acceptor parallel to the interface than normal to the interface. Reorganization

Mid-infrared, long wave infrared (4-12 μm) molecular emission signatures from pharmaceuticals using laser-induced breakdown spectroscopy (LIBS).

PubMed

Yang, Clayton S-C; Brown, Ei E; Kumi-Barimah, Eric; Hommerich, Uwe H; Jin, Feng; Trivedi, Sudhir B; Samuels, Alan C; Snyder, A Peter

2014-01-01

In an effort to augment the atomic emission spectra of conventional laser-induced breakdown spectroscopy (LIBS) and to provide an increase in selectivity, mid-wave to long-wave infrared (IR), LIBS studies were performed on several organic pharmaceuticals. Laser-induced breakdown spectroscopy signature molecular emissions of target organic compounds are observed for the first time in the IR fingerprint spectral region between 4-12 μm. The IR emission spectra of select organic pharmaceuticals closely correlate with their respective standard Fourier transform infrared spectra. Intact and/or fragment sample molecular species evidently survive the LIBS event. The combination of atomic emission signatures derived from conventional ultraviolet-visible-near-infrared LIBS with fingerprints of intact molecular entities determined from IR LIBS promises to be a powerful tool for chemical detection.

Overhead Projector Demonstrations.

ERIC Educational Resources Information Center

Kolb, Doris, Ed.

1987-01-01

Describes several chemistry demonstrations that use an overhead projector. Some of the demonstrations deal with electrochemistry, and another deals with the reactions of nonvolatile immiscible liquid in water. (TW)

Travelling wave ultrasonic motors, Part I: Working principle and mathematical modelling of the stator

NASA Astrophysics Data System (ADS)

Hagedorn, P.; Wallaschek, J.

1992-05-01

Travelling wave ultrasonic motors have recently been attracting considerable attention: they may possibly soon replace—at least in certain areas—small electromagnetic motors. This development has been made possible by recent advances in power electronics, material research and digital control, which allow utilization of the piezoelectric effect for low power motors. In these motors the mechanical energy is generated with frequencies of the order of 40 kHz via piezo-elements producing bending waves in a stator, which has approximately the form of a circular plate. The rotor is then driven by the stator via contact forces, and with an extremely simple mechanism frequency reductions of 1:40 000 and more are obtained between the stator vibration and the rotor motion. As a consequence, one can work in the 40 kHz range on the electrical side, while a low frequency rotation is obtained on the mechanical side, as is desirable for many applications. In the present paper, which is the first of a series, the working principle of travelling wave ultrasonic motors is reviewed, and the main phenomena are mathematically modelled. In further papers a detailed mathematical description of the stator vibration and a first model of the contact problem will be given.

Forecasting of Radiation Belts: Results From the PROGRESS Project.

NASA Astrophysics Data System (ADS)

Balikhin, M. A.; Arber, T. D.; Ganushkina, N. Y.; Walker, S. N.

2017-12-01

Forecasting of Radiation Belts: Results from the PROGRESS Project. The overall goal of the PROGRESS project, funded in frame of EU Horizon2020 programme, is to combine first principles based models with the systems science methodologies to achieve reliable forecasts of the geo-space particle radiation environment.The PROGRESS incorporates three themes : The propagation of the solar wind to L1, Forecast of geomagnetic indices, and forecast of fluxes of energetic electrons within the magnetosphere. One of the important aspects of the PROGRESS project is the development of statistical wave models for magnetospheric waves that affect the dynamics of energetic electrons such as lower band chorus, hiss and equatorial noise. The error reduction ratio (ERR) concept has been used to optimise the set of solar wind and geomagnetic parameters for organisation of statistical wave models for these emissions. The resulting sets of parameters and statistical wave models will be presented and discussed. However the ERR analysis also indicates that the combination of solar wind and geomagnetic parameters accounts for only part of the variance of the emissions under investigation (lower band chorus, hiss and equatorial noise). In addition, advances in the forecast of fluxes of energetic electrons, exploiting empirical models and the first principles IMPTAM model achieved by the PROGRESS project is presented.

The s-Ordered Fock Space Projectors Gained by the General Ordering Theorem

NASA Astrophysics Data System (ADS)

Farid, Shähandeh; Mohammad, Reza Bazrafkan; Mahmoud, Ashrafi

2012-09-01

Employing the general ordering theorem (GOT), operational methods and incomplete 2-D Hermite polynomials, we derive the t-ordered expansion of Fock space projectors. Using the result, the general ordered form of the coherent state projectors is obtained. This indeed gives a new integration formula regarding incomplete 2-D Hermite polynomials. In addition, the orthogonality relation of the incomplete 2-D Hermite polynomials is derived to resolve Dattoli's failure.

New Planetariums For Old

NASA Astrophysics Data System (ADS)

Peterson, David

2005-11-01

The audio and visual capabilities of the planetarium at Francis Marion University were upgraded in Fall 2004 to incorporate three Barco CRT projectors and surround sound. Controlled by the Astro-FX media manager system developed by Bowen Technovation, the projectors focus on the 33 foot dome installed in 1978 for the Spitz 512 Star projector. The significant additional capabilities of the new combined systems will be presented together with a review of the planetarium renovation procedure.

Invisible marker based augmented reality system

NASA Astrophysics Data System (ADS)

Park, Hanhoon; Park, Jong-Il

2005-07-01

Augmented reality (AR) has recently gained significant attention. The previous AR techniques usually need a fiducial marker with known geometry or objects of which the structure can be easily estimated such as cube. Placing a marker in the workspace of the user can be intrusive. To overcome this limitation, we present an AR system using invisible markers which are created/drawn with an infrared (IR) fluorescent pen. Two cameras are used: an IR camera and a visible camera, which are positioned in each side of a cold mirror so that their optical centers coincide with each other. We track the invisible markers using IR camera and visualize AR in the view of visible camera. Additional algorithms are employed for the system to have a reliable performance in the cluttered background. Experimental results are given to demonstrate the viability of the proposed system. As an application of the proposed system, the invisible marker can act as a Vision-Based Identity and Geometry (VBIG) tag, which can significantly extend the functionality of RFID. The invisible tag is the same as RFID in that it is not perceivable while more powerful in that the tag information can be presented to the user by direct projection using a mobile projector or by visualizing AR on the screen of mobile PDA.

Depth-enhanced integral imaging display system with electrically variable image planes using polymer-dispersed liquid-crystal layers.

PubMed

Kim, Yunhee; Choi, Heejin; Kim, Joohwan; Cho, Seong-Woo; Kim, Youngmin; Park, Gilbae; Lee, Byoungho

2007-06-20

A depth-enhanced three-dimensional integral imaging system with electrically variable image planes is proposed. For implementing the variable image planes, polymer-dispersed liquid-crystal (PDLC) films and a projector are adopted as a new display system in the integral imaging. Since the transparencies of PDLC films are electrically controllable, we can make each film diffuse the projected light successively with a different depth from the lens array. As a result, the proposed method enables control of the location of image planes electrically and enhances the depth. The principle of the proposed method is described, and experimental results are also presented.

Research on Design of MUH Attitude Stability Augmentation Control System

NASA Astrophysics Data System (ADS)

Fan, Shigang

2017-09-01

Attitude stability augmentation control system with a lower cost need to be designed so that MUH (Mini Unmanned Helicopter) can adapt to different types of geographic environment and fly steadily although the weather may be bad. Attitude feedback was calculated mainly by filtering estimation within attitude acquisition module in this system. Stability augmentation can be improved mainly by PI. This paper will depict running principle and designing process of MUH attitude stability augmentation control system and algorithm that is considered as an important part in this system.

Influence of arterial wave reflection on carotid blood pressure and intima-media thickness in older endurance trained men and women with pre-hypertension.

PubMed

Heffernan, Kevin S; Jae, Sae Young; Tomayko, Emily; Ishaque, Muhammad R; Fernhall, Bo; Wilund, Kenneth R

2009-05-01

Increased carotid intima-media thickness (IMT) with aging is a significant predictor of mortality. Older endurance trained (ET) individuals have lower carotid artery stiffness but similar carotid IMT when compared to sedentary (SED) age-matched peers. The purpose of this study was to examine the contribution of arterial wave reflections to carotid hemodynamics and IMT in older ET and SED with pre-hypertension. Subjects consisted of endurance-trained master athletes and age-matched sedentary controls (mean age 67 years). Carotid artery Beta-stiffness index and IMT was assessed with ultrasonography. Carotid pressure and augmented pressure from wave reflections (obtained from pulse contour analysis) was measured with applanation tonometry. Carotid systolic blood pressure (SBP) and IMT were not different between groups (P>0.05). Carotid stiffness was significantly lower in ET versus SED (7.3 +/- 0.8 versus 9.9 +/- 0.6, P<0.05). Augmented pressure was significantly greater in ET versus SED (17.7 +/- 1.6 versus 13.3 +/- 1.5 mmHg, P<0.05). When adjusting for differences in resting heart rate, there were no group differences in augmented pressure. In conclusion, older ET persons with pre-hypertension have reduced carotid artery stiffness, but similar carotid SBP and carotid IMT when compared to SED. The lack of change in carotid SBP and IMT in older ET may be related to the inability of chronic exercise training to reduce bradycardia-related augmented pressure from wave reflections with aging.

The Role of the Modern Planetarium as an Effective Tool in Astronomy Education and Public Outreach

NASA Astrophysics Data System (ADS)

Albin, Edward F.

2016-01-01

As the planetarium approaches its 100th anniversary, today's planetarium educator must reflect on the role of such technology in contemporary astronomy education and outreach. The projection planetarium saw "first light" in 1923 at the Carl Zeiss factory in Jena, Germany. During the 20th century, the concept of a star projector beneath a dome flourished as an extraordinary device for the teaching of astronomy. The evolution of digital technology over the past twenty years has dramatically changed the perception / utilization of the planetarium. The vast majority of modern star theaters have shifted entirely to fulldome digital projection systems, abandoning the once ubiquitous electromechanical star projector altogether. These systems have evolved into ultra-high resolution theaters, capable of projecting imagery, videos, and any web-based media onto the dome. Such capability has rendered the planetarium as a multi-disciplinary tool, broadening its educational appeal to a wide variety of fields -- including life sciences, the humanities, and even entertainment venues. However, we suggest that what is at the heart of the planetarium appeal is having a theater adept at projecting a beautiful / accurate star-field. To this end, our facility chose to keep / maintain its aging Zeiss V star projector while adding fulldome digital capability. Such a hybrid approach provides an excellent compromise between presenting state of the art multimedia while at the same time maintaining the ability to render a stunning night sky. In addition, our facility maintains two portable StarLab planetariums for outreach purposes, one unit with a classic electromechanical star projector and the other having a relatively inexpensive fulldome projection system. With a combination of these technologies, it is possible for the planetarium to be an effective tool for astronomical education / outreach well into the 21st century.

Development of infrared scene projectors for testing fire-fighter cameras

NASA Astrophysics Data System (ADS)

Neira, Jorge E.; Rice, Joseph P.; Amon, Francine K.

2008-04-01

We have developed two types of infrared scene projectors for hardware-in-the-loop testing of thermal imaging cameras such as those used by fire-fighters. In one, direct projection, images are projected directly into the camera. In the other, indirect projection, images are projected onto a diffuse screen, which is then viewed by the camera. Both projectors use a digital micromirror array as the spatial light modulator, in the form of a Micromirror Array Projection System (MAPS) engine having resolution of 800 x 600 with mirrors on a 17 micrometer pitch, aluminum-coated mirrors, and a ZnSe protective window. Fire-fighter cameras are often based upon uncooled microbolometer arrays and typically have resolutions of 320 x 240 or lower. For direct projection, we use an argon-arc source, which provides spectral radiance equivalent to a 10,000 Kelvin blackbody over the 7 micrometer to 14 micrometer wavelength range, to illuminate the micromirror array. For indirect projection, an expanded 4 watt CO II laser beam at a wavelength of 10.6 micrometers illuminates the micromirror array and the scene formed by the first-order diffracted light from the array is projected onto a diffuse aluminum screen. In both projectors, a well-calibrated reference camera is used to provide non-uniformity correction and brightness calibration of the projected scenes, and the fire-fighter cameras alternately view the same scenes. In this paper, we compare the two methods for this application and report on our quantitative results. Indirect projection has an advantage of being able to more easily fill the wide field of view of the fire-fighter cameras, which typically is about 50 degrees. Direct projection more efficiently utilizes the available light, which will become important in emerging multispectral and hyperspectral applications.

Using Augmented Reality to Teach and Learn Biochemistry

ERIC Educational Resources Information Center

Vega Garzón, Juan Carlos; Magrini, Marcio Luiz; Galembeck, Eduardo

2017-01-01

Understanding metabolism and metabolic pathways constitutes one of the central aims for students of biological sciences. Learning metabolic pathways should be focused on the understanding of general concepts and core principles. New technologies such Augmented Reality (AR) have shown potential to improve assimilation of biochemistry abstract…

An Asynchronous Augmentation to Traditional Course Delivery.

ERIC Educational Resources Information Center

Wolverton, Marvin L.; Wolverton, Mimi

Asynchronous augmentation facilitates distributed learning, which relies heavily on technology and self-learning. This paper reports the results of delivering a real estate principles course using an asynchronous course delivery format. It highlights one of many ways to enhance learning using technology, and it provides information concerning how…

Night vision goggle stimulation using LCoS and DLP projection technology, which is better?

NASA Astrophysics Data System (ADS)

Ali, Masoud H.; Lyon, Paul; De Meerleer, Peter

2014-06-01

High fidelity night-vision training has become important for many of the simulation systems being procured today. The end-users of these simulation-training systems prefer using their actual night-vision goggle (NVG) headsets. This requires that the visual display system stimulate the NVGs in a realistic way. Historically NVG stimulation was done with cathode-ray tube (CRT) projectors. However, this technology became obsolete and in recent years training simulators do NVG stimulation with laser, LCoS and DLP projectors. The LCoS and DLP projection technologies have emerged as the preferred approach for the stimulation of NVGs. Both LCoS and DLP technologies have advantages and disadvantages for stimulating NVGs. LCoS projectors can have more than 5-10 times the contrast capability of DLP projectors. The larger the difference between the projected black level and the brightest object in a scene, the better the NVG stimulation effects can be. This is an advantage of LCoS technology, especially when the proper NVG wavelengths are used. Single-chip DLP projectors, even though they have much reduced contrast compared to LCoS projectors, can use LED illuminators in a sequential red-green-blue fashion to create a projected image. It is straightforward to add an extra infrared (NVG wavelength) LED into this sequential chain of LED illumination. The content of this NVG channel can be independent of the visible scene, which allows effects to be added that can compensate for the lack of contrast inherent in a DLP device. This paper will expand on the differences between LCoS and DLP projectors for stimulating NVGs and summarize the benefits of both in night-vision simulation training systems.

Scorpion Hybrid Optical-based Inertial Tracker (HObIT) test results

NASA Astrophysics Data System (ADS)

Atac, Robert; Spink, Scott; Calloway, Tom; Foxlin, Eric

2014-06-01

High fidelity night-vision training has become important for many of the simulation systems being procured today. The end-users of these simulation-training systems prefer using their actual night-vision goggle (NVG) headsets. This requires that the visual display system stimulate the NVGs in a realistic way. Historically NVG stimulation was done with cathode-ray tube (CRT) projectors. However, this technology became obsolete and in recent years training simulators do NVG stimulation with laser, LCoS and DLP projectors. The LCoS and DLP projection technologies have emerged as the preferred approach for the stimulation of NVGs. Both LCoS and DLP technologies have advantages and disadvantages for stimulating NVGs. LCoS projectors can have more than 5-10 times the contrast capability of DLP projectors. The larger the difference between the projected black level and the brightest object in a scene, the better the NVG stimulation effects can be. This is an advantage of LCoS technology, especially when the proper NVG wavelengths are used. Single-chip DLP projectors, even though they have much reduced contrast compared to LCoS projectors, can use LED illuminators in a sequential red-green-blue fashion to create a projected image. It is straightforward to add an extra infrared (NVG wavelength) LED into this sequential chain of LED illumination. The content of this NVG channel can be independent of the visible scene, which allows effects to be added that can compensate for the lack of contrast inherent in a DLP device. This paper will expand on the differences between LCoS and DLP projectors for stimulating NVGs and summarize the benefits of both in night-vision simulation training systems.

Aberration analysis of the putative projector for Lorenzo Lotto's Husband and wife: image analysis through computer ray-tracing

NASA Astrophysics Data System (ADS)

Robinson, Dirk; Stork, David G.

2008-02-01

A recent theory claims that the late-Italian Renaissance painter Lorenzo Lotto secretly built a concave-mirror projector to project an image of a carpet onto his canvas and trace it during the execution of Husband and wife (c. 1543). Key evidence adduced to support this claim includes "perspective anomalies" and changes in "magnification" that the theory's proponents ascribe to Lotto refocusing his projector to overcome its limitations in depth of field. We find, though, that there are important geometrical constraints upon such a putative optical projector not incorporated into the proponents' analyses, and that when properly included, the argument for the use of optics loses its force. We used Zemax optical design software to create a simple model of Lotto's studio and putative projector, and incorporated the optical properties proponents inferred from geometrical properties of the depicted carpet. Our central contribution derives from including the 116-cm-wide canvas screen; we found that this screen forces the incident light to strike the concave mirror at large angles (>= 15°) and that this, in turn, means that the projected image would reveal severe off-axis aberrations, particularly astigmatism. Such aberrations are roughly as severe as the defocus blur claimed to have led Lotto to refocus the projector. In short, we find that the projected images would not have gone in and out of focus in the way claimed by proponents, a result that undercuts their claim that Lotto used a projector for this painting. We speculate on the value of further uses of sophisticated ray-tracing analyses in the study of fine arts.

A geometric theory of waves and its applications to plasma physics.

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

Ruiz, Daniel

Waves play an essential role in many aspects of plasma dynamics. For example, they are indispensable in plasma manipulation and diagnostics. Although the physics of waves is well understood in the context of relatively simple problems, difficulties arise when studying waves that propagate in inhomogeneous or nonlinear media. This thesis presents a new systematic wave theory based on phase-space variational principles. In this dissertation, waves are treated as geometric objects of a variational theory rather than formal solutions of specific PDEs. This approach simplifies calculations, highlights the underlying wave symmetries, and leads to improved modeling of wave dynamics. Specifically, thismore » dissertation presents two important breakthroughs that were obtained in the general theory of waves. The first main contribution of the present dissertation is an extension of the theory of geometrical optics (GO) in order to include polarization effects. Even when diffraction is ignored, the GO ray equations are not entirely accurate. This occurs because GO treats wave rays as classical particles described by their position and momentum coordinates. However, vector waves have another degree of freedom, their polarization. As a result, wave rays can behave as particles with spin and show polarization dynamics, such as polarization precession and polarization-driven bending of ray trajectories. In this thesis, the theory of GO is reformulated as a first-principle Lagrangian wave theory that governs both mentioned polarization phenomena simultaneously. The theory was applied successfully to several systems of interest, such as relativistic spin-$1/2$ particles and radio-frequency waves propagating in magnetized plasmas. The second main contribution of this thesis is the development of a phase-space method to study basic properties of nonlinear wave--wave interactions. Specifically, a general theory is proposed that describes the ponderomotive refraction that a wave can experience when interacting with another wave. It is also shown that phase-space methods can be useful to study problems in the field of wave turbulence, such as the nonlinear interaction of high-frequency waves with large-scale structures. Overall, the results obtained can serve as a basis for future studies on more complex nonlinear wave--wave interactions, such as modulational instabilities in general wave ensembles or wave turbulence.« less

Resonant triad in boundary-layer stability. Part 1: Fully nonlinear interaction

NASA Technical Reports Server (NTRS)

Mankbadi, Reda R.

1991-01-01

A first principles theory is developed to study the nonlinear spatial evolution of a near-resonance triad of instability waves in boundary layer transition. This triad consists of a plane wave at fundamental frequency and a pair of symmetrical, oblique waves at the subharmonic frequency. A low frequency, high Reynolds number asymptotic scaling leads to a distinct critical layer where nonlinearity first becomes important; the development of the triad's waves is determined by the critical layer's nonlinear, viscous dynamics. The resulting theory is fully nonlinear in that all nonlinearly generated oscillatory and nonoscillatory components are accounted for. The presence of the plane wave initially causes exponential of exponential growth of the oblique waves. However, the plane wave continues to follow the linear theory, even when the oblique waves' amplitude attains the same order of magnitude as that of the plane wave. A fully interactive stage then comes into effect when the oblique waves exceed a certain level compared to that of the plane wave. The oblique waves react back on the fundamental, slowing its growth rate. The oblique waves' saturation results from their self-interaction - a mechanism that does not require the presence of the plane wave. The oblique waves' saturation level is independent of their initial level, but decreases as the obliqueness angle increases.

Parallel decrease in arterial distensibility and in endothelium-dependent dilatation in young women with a history of pre-eclampsia.

PubMed

Pàez, Olga; Alfie, José; Gorosito, Marta; Puleio, Pablo; de Maria, Marcelo; Prieto, Noemì; Majul, Claudio

2009-10-01

Pre-eclampsia not only complicates 5 to 8% of pregnancies but also increases the risk of maternal cardiovascular disease and mortality later in life. We analyzed three different aspects of arterial function (pulse wave velocity, augmentation index, and flow-mediated dilatation), in 55 nonpregnant, normotensive women (18-33 years old) according to their gestational history: 15 nulliparous, 20 with a previous normotensive, and 20 formerly pre-eclamptic pregnancy. Former pre-eclamptic women showed a significantly higher augmentation index and pulse wave velocity (P < 0.001 and P < 0.05, respectively) and lower flow-mediated dilatation (p = 0.01) compared to control groups. In contrast, sublingual nitroglycerine elicited a comparable vasodilatory response in the three groups. The augmentation index correlated significantly with pulse wave velocity and flow-mediated dilatation (R = 0.28 and R = -0.32, respectively, P < 0.05 for both). No significant correlations were observed between augmentation index or flow-mediated dilatation with age, body mass index (BMI), brachial blood pressure, heart rate, or metabolic parameters (plasma cholesterol, glucose, insulin, or insulin resistance). Birth weight maintained a significantly inverse correlation with the augmentation index (R = -0.51, p < 0.002) but not with flow-mediated dilatation. Our findings revealed a parallel decrease in arterial distensibility and endothelium-dependent dilatation in women with a history of pre-eclampsia compared to nulliparous women and women with a previous normal pregnancy. A high augmentation index was the most consistent alteration associated with a history of pre-eclampsia. The study supports the current view that the generalized arterial dysfunction associated with pre-eclampsia persists subclinically after delivery.

Gravitational wave signals of electroweak phase transition triggered by dark matter

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

Chao, Wei; Guo, Huai-Ke; Shu, Jing, E-mail: chaowei@bnu.edu.cn, E-mail: ghk@itp.ac.cn, E-mail: jshu@itp.ac.cn

We study in this work a scenario that the universe undergoes a two step phase transition with the first step happened to the dark matter sector and the second step being the transition between the dark matter and the electroweak vacuums, where the barrier between the two vacuums, that is necessary for a strongly first order electroweak phase transition (EWPT) as required by the electroweak baryogenesis mechanism, arises at the tree-level. We illustrate this idea by working with the standard model (SM) augmented by a scalar singlet dark matter and an extra scalar singlet which mixes with the SM Higgsmore » boson. We study the conditions for such pattern of phase transition to occur and especially for the strongly first order EWPT to take place, as well as its compatibility with the basic requirements of a successful dark matter, such as observed relic density and constraints of direct detections. We further explore the discovery possibility of this pattern EWPT by searching for the gravitational waves generated during this process in spaced based interferometer, by showing a representative benchmark point of the parameter space that the generated gravitational waves fall within the sensitivity of eLISA, DECIGO and BBO.« less

Gravitational wave signals of electroweak phase transition triggered by dark matter

NASA Astrophysics Data System (ADS)

Chao, Wei; Guo, Huai-Ke; Shu, Jing

2017-09-01

We study in this work a scenario that the universe undergoes a two step phase transition with the first step happened to the dark matter sector and the second step being the transition between the dark matter and the electroweak vacuums, where the barrier between the two vacuums, that is necessary for a strongly first order electroweak phase transition (EWPT) as required by the electroweak baryogenesis mechanism, arises at the tree-level. We illustrate this idea by working with the standard model (SM) augmented by a scalar singlet dark matter and an extra scalar singlet which mixes with the SM Higgs boson. We study the conditions for such pattern of phase transition to occur and especially for the strongly first order EWPT to take place, as well as its compatibility with the basic requirements of a successful dark matter, such as observed relic density and constraints of direct detections. We further explore the discovery possibility of this pattern EWPT by searching for the gravitational waves generated during this process in spaced based interferometer, by showing a representative benchmark point of the parameter space that the generated gravitational waves fall within the sensitivity of eLISA, DECIGO and BBO.

Divergent effects of laughter and mental stress on arterial stiffness and central hemodynamics.

PubMed

Vlachopoulos, Charalambos; Xaplanteris, Panagiotis; Alexopoulos, Nikolaos; Aznaouridis, Konstantinos; Vasiliadou, Carmen; Baou, Katerina; Stefanadi, Elli; Stefanadis, Christodoulos

2009-05-01

To investigate the effect of laughter and mental stress on arterial stiffness and central hemodynamics. Arterial stiffness and wave reflections are independent predictors of cardiovascular risk. Chronic psychological stress is an independent risk factor for cardiovascular events, whereas acute stress deteriorates vascular function. Eighteen healthy individuals were studied on three occasions, according to a randomized, single-blind, crossover, sham procedure-controlled design. The effects of viewing a 30-minute segment of two films inducing laughter or stress were assessed. Carotid-femoral pulse wave velocity was used as an index of arterial stiffness; augmentation index was used as a measure of wave reflections. Laughter decreased pulse wave velocity (by 0.30 m/sec, p = .01), and augmentation index (by 2.72%, p = .05). Conversely, stress increased pulse wave velocity (by 0.29 m/sec, p = .05) and augmentation index (by 5.1%, p = .005). Laughter decreased cortisol levels by 1.67 microg/dl (p = .02), soluble P-selectin by 26 ng/ml (p = .02) and marginally von Willebrand factor (by 2.4%, p = .07) and increased total oxidative status (by 61 micromol/L, p < .001). Stress decreased interleukin-6 (by 0.11 pg/ml, p = .04) and increased total oxidative status (by 44 micromol/L, p = .007). Soluble CD40 ligand and fibrinogen remained unchanged. Positive (laughter) and negative (stress) behavioral interventions have divergent acute effects on arterial stiffness and wave reflections. These findings have important clinical implications extending the spectrum of lifestyle modifications that can ameliorate arterial function.

Classification and determination of cerebral biovailability of psychotropic drugs by quantitative "pharmaco-EEG" and psychometric investigations (studies with AX-A411-BS).

PubMed

Saletu, B; Grünberger, J; Linzmayer, L

1977-10-01

Utilizing computerized quantitative analysis of the human scalp recorded electroencephalogram (EEG), it is possible to classify psychotropic drugs. While neuroleptic compounds produce an increase of slow and decrease of fast activities, anxiolytic substances induce an augmentation of fast waves, decrease of alpha waves and--according to the sedative properties of the drug--an increase or decrease of slow waves. Antidepressants produce a concomitant augmentation of slow and fast activities as well as an attenuation of alpha waves. Nootropic substances attenuate slow activities, augment alpha and slow beta waves and decrease fast beta waves. The latter alterations are quite opposite to age-related changes. Since the main psychopharmacological classes seem to have characteristic pharmaco-EEG profiles, the method proved to be useful for determination of psychoactivity and cerebral bioavailability of newly developed substances as for instance AX-A411-BS, a new benzodiazepine. The latter substance was found to be CNS-active and was classified as anxiolytic. It induced dosedependent changes, which were barely visible in the 2nd hour post-drug, became quite obvious in the 4th hour and increased until the 8th hour after oral administration of one single dose. In the higher dosage range, slow activities came to the fore, indicating aoditional sedative properties. Psychometric tests measuring attention, psychomotor activity. mood, vigilance, extroversion, concentration aith a long-lasting effect. The implications of these methods are discussed.

World's Most Advanced Planetarium Opens; University Partners Sought

NASA Astrophysics Data System (ADS)

Duncan, Douglas K.

2015-01-01

The 40 year old-Fiske Planetarium at the Univ. of Colorado has remodeled as the most advanced planetarium ever built. The 20m diameter dome features a stunning video image 8,000 x 8,000 pixels, up to 60 frames per second, produced by 6 JVC projectors. It also features the first US installation of the Megastar IIa Opto-mechanical planetarium that projects 20 million individual stars and 170 deep sky objects. You can use binoculars indoor and see individual Milky Way stars.The video projectors have high dynamic range, but not as great as the eye. In order to preserve the remarkable Megastar sky while still using video, each projector shines through a computer controlled variable density filter than extends the dynamic range by about 4 magnitudes. It therefore is possible to show a Mauna Kea quality star field and also beautiful bright videos.Unlike most planetariums, the #1 audience of Fiske is college students - the more than 2,000 who take Introductory Astronomy at Colorado each year. WE ARE SEEKING OTHER UNIVERSITIES WITH FULL-DOME VIDEO PLANETARIUMS to join us in the production of college-level material. We already have a beautiful production studio funded by Hewlett Packard and an experienced full-time Video Producer for Educational Programs. Please seek out Fiske Director Dr. Doug Duncan if interested in possible collaboration.

Synchronized parameter optimization of the double freeform lenses illumination system used for the CF-LCoS pico-projectors

NASA Astrophysics Data System (ADS)

Chen, Enguo; Liu, Peng; Yu, Feihong

2012-10-01

A novel synchronized optimization method of multiple freeform surfaces is proposed and applied to double lenses illumination system design of CF-LCoS pico-projectors. Based on Snell's law and the energy conservation law, a series of first-order partial differential equations are derived for the multiple freeform surfaces of the initial system. By assigning the light deflection angle to each freeform surface, multiple surfaces can be obtained simultaneously by solving the corresponding equations, meanwhile the restricted angle on CF-LCoS is guaranteed. In order to improve the spatial uniformity, the multi-surfaces are synchronously optimized by using simplex algorithm for an extended LED source. Design example shows that the double lenses based illumination system, which employs a single 2 mm×2 mm LED chip and a CF-LCoS panel with a diagonal of 0.59 inches satisfies the needs of pico-projector. Moreover, analytical result indicates that the design method represents substantial improvement and practical significance over traditional CF-LCoS projection system, which could offer outstanding performance with both portability and low cost. The synchronized optimization design method could not only realize collimating and uniform illumination, but also could be introduced to other specific light conditions.

Directional Acoustic Wave Manipulation by a Porpoise via Multiphase Forehead Structure

NASA Astrophysics Data System (ADS)

Zhang, Yu; Song, Zhongchang; Wang, Xianyan; Cao, Wenwu; Au, Whitlow W. L.

2017-12-01

Porpoises are small-toothed whales, and they can produce directional acoustic waves to detect and track prey with high resolution and a wide field of view. Their sound-source sizes are rather small in comparison with the wavelength so that beam control should be difficult according to textbook sonar theories. Here, we demonstrate that the multiphase material structure in a porpoise's forehead is the key to manipulating the directional acoustic field. Computed tomography (CT) derives the multiphase (bone-air-tissue) complex, tissue experiments obtain the density and sound-velocity multiphase gradient distributions, and acoustic fields and beam formation are numerically simulated. The results suggest the control of wave propagations and sound-beam formations is realized by cooperation of the whole forehead's tissues and structures. The melon size significantly impacts the side lobes of the beam and slightly influences the main beams, while the orientation of the vestibular sac mainly adjusts the main beams. By compressing the forehead complex, the sound beam can be expanded for near view. The porpoise's biosonar allows effective wave manipulations for its omnidirectional sound source, which can help the future development of miniaturized biomimetic projectors in underwater sonar, medical ultrasonography, and other ultrasonic imaging applications.

The scattering of electromagnetic pulses by a slit in a conducting screen

NASA Technical Reports Server (NTRS)

Ackerknecht, W. E., III; Chen, C.-L.

1975-01-01

A direct method for calculating the impulse response of a slit in a conducting screen is presented which is derived specifically for the analysis of transient scattering by two-dimensional objects illuminated by a plane incident wave. The impulse response is obtained by assuming that the total response is composed of two sequences of diffracted waves. The solution is determined for the first two waves in one sequence by using Green's functions and the equivalence principle, for additional waves in the sequence by iteration, and for the other sequence by a transformation of coordinates. The cases of E-polarization and H-polarization are considered.

Overhead Projector Demonstrations.

ERIC Educational Resources Information Center

Kolb, Doris, Ed.

1989-01-01

Described are demonstrations of the optical activity of two sugar solutions, and the effects of various substituents on acid strength using an overhead projector. Materials and procedures for each demonstration are discussed. (CW)

Weighted augmented Jacobian matrix with a variable coefficient method for kinematics mapping of space teleoperation based on human-robot motion similarity

NASA Astrophysics Data System (ADS)

Shi, Zhong; Huang, Xuexiang; Hu, Tianjian; Tan, Qian; Hou, Yuzhuo

2016-10-01

Space teleoperation is an important space technology, and human-robot motion similarity can improve the flexibility and intuition of space teleoperation. This paper aims to obtain an appropriate kinematics mapping method of coupled Cartesian-joint space for space teleoperation. First, the coupled Cartesian-joint similarity principles concerning kinematics differences are defined. Then, a novel weighted augmented Jacobian matrix with a variable coefficient (WAJM-VC) method for kinematics mapping is proposed. The Jacobian matrix is augmented to achieve a global similarity of human-robot motion. A clamping weighted least norm scheme is introduced to achieve local optimizations, and the operating ratio coefficient is variable to pursue similarity in the elbow joint. Similarity in Cartesian space and the property of joint constraint satisfaction is analysed to determine the damping factor and clamping velocity. Finally, a teleoperation system based on human motion capture is established, and the experimental results indicate that the proposed WAJM-VC method can improve the flexibility and intuition of space teleoperation to complete complex space tasks.

The design of dual-mode complex signal processors based on quadratic modular number codes

NASA Astrophysics Data System (ADS)

Jenkins, W. K.; Krogmeier, J. V.

1987-04-01

It has been known for a long time that quadratic modular number codes admit an unusual representation of complex numbers which leads to complete decoupling of the real and imaginary channels, thereby simplifying complex multiplication and providing error isolation between the real and imaginary channels. This paper first presents a tutorial review of the theory behind the different types of complex modular rings (fields) that result from particular parameter selections, and then presents a theory for a 'dual-mode' complex signal processor based on the choice of augmented power-of-2 moduli. It is shown how a diminished-1 binary code, used by previous designers for the realization of Fermat number transforms, also leads to efficient realizations for dual-mode complex arithmetic for certain augmented power-of-2 moduli. Then a design is presented for a recursive complex filter based on a ROM/ACCUMULATOR architecture and realized in an augmented power-of-2 quadratic code, and a computer-generated example of a complex recursive filter is shown to illustrate the principles of the theory.

The fcc - bcc structural transition: I. A band theoretical study for Li, K, Rb, Ca, Sr, and the transition metals Ti and V

NASA Astrophysics Data System (ADS)

Sliwko, V. L.; Mohn, P.; Schwarz, K.; Blaha, P.

1996-02-01

Employing a high-precision band structure method (FP LAPW - full potential linearized augmented plane wave) we calculate the total energy variation along the tetragonal distortion path connecting the body centred cubic (bcc) and the face centred cubic (fcc) structures. The total energy along this Bain transformation is calculated, varying c/a and volume, providing a first-principles energy surface which has two minima as a function of c/a. These are shallow and occur for the sp metals at the two cubic structures, while Ti (V) has a minimum at fcc (bcc) but a saddle point (i.e. a minimum in volume and a maximum with respect to c/a) at the other cubic structure. These features can be analysed in terms of an interplay between the Madelung contribution and the band energies. Our total energy results allow us to calculate the elastic constants 0953-8984/8/7/006/img1 and 0953-8984/8/7/006/img2 and to study the influence of pressure on the phase stability. These energy surfaces will be used in part II of this paper to investigate finite-temperature effects by mapping them to a Landau - Ginzburg expansion.

Revealing the optoelectronic and thermoelectric properties of the Zintl quaternary arsenides ACdGeAs{sub 2} (A = K, Rb)

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

Azam, Sikander; Khan, Saleem Ayaz; Goumri-Said, Souraya, E-mail: Souraya.Goumri-Said@chemistry.gatech.edu

Highlights: • Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) are chalcopyrite and semiconductors. • Their direct band gap is suitable for PV, optolectronic and thermoelectric applications. • Combination of DFT and Boltzmann transport theory is employed. • The present arsenides are found to be covalent materials. - Abstract: Chalcopyrite semiconductors have attracted much attention due to their potential implications in photovoltaic and thermoelectric applications. First principle calculations were performed to investigate the electronic, optical and thermoelectric properties of the Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) using the full potential linear augmented plane wave method andmore » the Engle–Vosko GGA (EV–GGA) approximation. The present compounds are found semiconductors with direct band gap and covalent bonding character. The optical transitions are investigated via the dielectric function (real and imaginary parts) along with other related optical constants including refractive index, reflectivity and energy-loss spectrum. Combining results from DFT and Boltzmann transport theory, we reported the thermoelectric properties such as the Seebeck’s coefficient, electrical and thermal conductivity, figure of merit and power factor as function of temperatures. The present chalcopyrite Zintl quaternary arsenides deserve to be explored for their potential applications as thermoelectric materials and for photovoltaic devices.« less

Native defect properties and p -type doping efficiency in group-IIA doped wurtzite AlN

NASA Astrophysics Data System (ADS)

Zhang, Yong; Liu, Wen; Niu, Hanben

2008-01-01

Using the first-principles full-potential linearized augmented plane-wave (FPLAPW) method based on density functional theory (DFT), we have investigated the native defect properties and p -type doping efficiency in AlN doped with group-IIA elements such as Be, Mg, and Ca. It is shown that nitrogen vacancies (VN) have low formation energies and introduce deep donor levels in wurtzite AlN, while in zinc blende AlN and GaN, these levels are reported to be shallow. The calculated acceptor levels γ(0/-) for substitutional Be (BeAl) , Mg (MgAl) , and Ca (CaAl) are 0.48, 0.58, and 0.95eV , respectively. In p -type AlN, Be interstitials (Bei) , which act as donors, have low formation energies, making them a likely compensating center in the case of acceptor doping. Whereas, when N-rich growth conditions are applied, Bei are energetically not favorable. It is found that p -type doping efficiency of substitutional Be, Mg, and Ca impurities in w-AlN is affected by atomic size and electronegativity of dopants. Among the three dopants, Be may be the best candidate for p -type w-AlN . N-rich growth conditions help us to increase the concentration of BeAl , MgAl , and CaAl .

First-principles calculations of the structural, electronic, optical and thermal properties of the BNxAs1-x alloys

NASA Astrophysics Data System (ADS)

Hamioud, L.; Boumaza, A.; Touam, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.; Khenata, R.; Omran, S. Bin

2016-06-01

The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1-x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu-Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu-Cohen generalised gradient approximation and the modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard's law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

Half-metallicity in new Heusler alloys NaTO2 (T=Sc, Ti, V, Cr, and Mn): A first-principles study

NASA Astrophysics Data System (ADS)

Rajabi, Kh; Ahmadian, F.

2018-03-01

On the basis of the full-potential linearized augmented plane wave (FPLAPW) method within density functional theory (DFT), electronic structure and magnetic properties of Heusler alloys NaTO2 (T = Sc, Ti, V, Cr, and Mn) were investigated. The negative values of formation energy showed that these compounds can be experimentally synthesized. Results showed that in all compounds, AlCu2Mn-type structure was the most favorable one. The NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys were HM ferromagnets except NaScO2 (in both structures which were nonmagnetic semiconductors) and NaVO2 (in AlCu2Mn-type structure which was a magnetic semiconductor). The origin of half-metallicity was also verified in HM alloys. NaCrO2 and NaVO2 alloys had higher half-metallic band gaps in comparison with Heusler alloys including and excluding transition metals. The total magnetic moments of HM NaTO2 (T = Ti, V, Cr, and Mn) alloys obeyed Slater-Pauling rule (Mtot = Ztot-12). Among NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys, NaCrO2 had the highest robustness of half-metallicity with variation of lattice constant in both structures.

Jahn-Teller transition in TiF3 investigated using density-functional theory

NASA Astrophysics Data System (ADS)

Perebeinos, Vasili; Vogt, Tom

2004-03-01

We use first-principles density-functional theory to calculate the electronic and magnetic properties of TiF3 using the full-potential-linearized augmented-plane-wave method. The local density approximation (LDA) predicts a fully saturated ferromagnetic metal and finds degenerate energy minima for high- and low-symmetry structures. The experimentally observed Jahn-Teller phase transition at Tc=370 K cannot be driven by the electron-phonon interaction alone, which is usually described accurately by the LDA. Electron correlations beyond the LDA are essential to lift the degeneracy of the singly occupied Ti t2g orbital. Although the on-site Coulomb correlations are important, the direction of the t2g-level splitting is determined by dipole-dipole interactions. The LDA+U functional predicts an aniferromagnetic insulator with an orbitally ordered ground state. The input parameters U=8.1 eV and J=0.9 eV for the Ti 3d orbital were found by varying the total charge on the TiF2-6 ion using the molecular NRLMOL code. We estimate the Heisenberg exchange constant for spin 1/2 on a cubic lattice to be approximately 24 K. The symmetry lowering energy in LDA+U is about 900 K per TiF3 formula unit.

Thermal transport properties of bulk and monolayer MoS2: an ab-initio approach

NASA Astrophysics Data System (ADS)

Bano, Amreen; Khare, Preeti; Gaur, N. K.

2017-05-01

The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials accurately. The quasi harmonic thermal properties of bulk and monolayer of MoS2 has been computed with ab initio periodic simulations based of density functional theory (DFT). The temperature dependence of bulk modulus, specific heat, thermal expansion and gruneisen parameter have been calculated in our work within the temperature range of 0K to 900K with projected augmented wave (PAW) method using generalized gradient approximation (GGA). Our results show that the optimized lattice parameters are in good agreement with the earlier reported works and also for thermoelastic parameter, i.e. isothermal bulk modulus (B) at 0K indicates that monolayer MoS2 (48.5 GPa)is more compressible than the bulk structure (159.23 GPa). The thermal expansion of monolayer structure is slightly less than the bulk. Similarly, other parameters like heat capacity and gruneisen parameter shows different nature which is due to the confinement of 3 dimensional structure to 2 dimension (2D) for improving its transport characteristics.

Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

NASA Astrophysics Data System (ADS)

Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

2015-01-01

Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

Phonon renormalization and anharmonicity in Al-doped MgB2

NASA Astrophysics Data System (ADS)

Ortiz, Filiberto; Aguayo, Aarón

2005-03-01

We have studied the evolution of the E2g phonon mode dynamics in Mg1-xAlxB2 as a function of doping using the Frozen Phonon Approximation (FPA). The doping was modeled in the ab-initio Virtual Crystal Approximation (VCA). The results were obtained by means of first-principles total-energy calculations using the full potential Linearized Augmented Plane Wave (LAPW) method and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We present results for the evolution of the phonon frequency and anharmonicity of the E2g mode as a function of Al concentration (x). From a comparison of the experimental data with the calculated E2g phonon frequency we show that the VCA-FPA reproduces the observed phonon renormalization in the whole range of Al concentrations. More interestingly, we find that the anharmonicity gradually decreases with Al doping and vanishes for x(Al)>0.5, that behaviour correlates with the evolution of the measured Raman linewidth in Al-doped MgB2. The significance of these results are discussed in the light of the experimentally observed loss of superconductivity in Mg1- xAlxB2.This work was supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant. No. 43830-F.

A computational study on the energetics and mechanisms for the dissociative adsorption of SiHx(x = 1-4) on W(1 1 1) surface

NASA Astrophysics Data System (ADS)

Lin, Y. H.; Raghunath, P.; Lin, M. C.

2016-01-01

The adsorption and dissociation mechanisms of SiHx(x = 1-4) species on W(1 1 1) surface have been investigated by using the periodic density functional theory with the projector-augmented wave approach. The adsorption of all the species on four surface sites: top (T), bridge (B), shallow (S), and deep (D) sites have been analyzed. For SiH4 on a top site, T-SiH4(a), it is more stable with an adsorption energy of 2.6 kcal/mol. For SiH3, the 3-fold shallow site is most favorable with adsorption energy of 46.0 kcal/mol. For SiH2, its adsorption on a bridge site is most stable with 73.0 kcal/mol binding energy, whereas for SiH and Si the most stable adsorption configurations are on 3-fold deep sites with very high adsorption energies, 111.8 and 134.7 kcal/mol, respectively. The potential energy surfaces for the dissociative adsorption of all SiHx species on the W(1 1 1) surface have been constructed using the CINEB method. The barriers for H-atom migration from SiHx(a) to its neighboring W atoms, preferentially on B-sites, were predicted to be 0.4, 1.0, 4.5 and, 8.0 kcal/mol, respectively, for x = 4, 3, 2, and 1, respectively. The adsorption energy of the H atom on a bridge site on the clean W(1 1 1) surface was predicted to be 65.9 kcal/mol, which was found to be slightly affected by the co-adsorption of SiHx-1 within ± 1 kcal/mol.

On the crystal structure of the vaterite polymorph of CaCO3: a calcium-43 solid-state NMR and computational assessment.

PubMed

Burgess, Kevin M N; Bryce, David L

2015-02-01

The vaterite polymorph of CaCO3 has puzzled crystallographers for decades in part due to difficulties in obtaining single crystals. The multiple proposed structures for the vaterite polymorph of CaCO3 are assessed using a combined (43)Ca solid-state nuclear magnetic resonance (SSNMR) spectroscopic and computational approach. A combination of improved experimental and computational methods, along with a calibrated chemical shift scale and (43)Ca nuclear quadrupole moment, allow for improved insights relative to our earlier work (Bryce et al., J. Am. Chem. Soc. 2008, 130, 9282). Here, we synthesize a (43)Ca isotopically-enriched sample of vaterite and perform high-resolution quadrupolar SSNMR experiments including magic-angle spinning (MAS), double-rotation (DOR), and multiple-quantum (MQ) MAS experiments at magnetic field strengths of 9.4 and 21.1T. We identify one crystallographically unique Ca(2+) site in vaterite with a slight distribution in both chemical shifts and quadrupolar parameters. Both the experimental (43)Ca electric field gradient tensor and the isotropic chemical shift for vaterite are compared to those calculated with the gauge-including projector-augmented-wave (GIPAW) DFT method in an attempt to identify the model that best represents the crystal structure of vaterite. Simulations of (43)Ca DOR and MAS NMR spectra based on the NMR parameters computed for a total of 18 structural models for vaterite allow us to distinguish between these models. Among these 18, the P3221 and C2 structures provide simulated spectra and diffractograms in best agreement with all experimental data. Copyright © 2014 Elsevier Inc. All rights reserved.

Solid-state 11B and 13C NMR, IR, and X-ray crystallographic characterization of selected arylboronic acids and their catechol cyclic esters.

PubMed

Oh, Se-Woung; Weiss, Joseph W E; Kerneghan, Phillip A; Korobkov, Ilia; Maly, Kenneth E; Bryce, David L

2012-05-01

Nine arylboronic acids, seven arylboronic catechol cyclic esters, and two trimeric arylboronic anhydrides (boroxines) are investigated using (11)B solid-state NMR spectroscopy at three different magnetic field strengths (9.4, 11.7, and 21.1 T). Through the analysis of spectra of static and magic-angle spinning samples, the (11)B electric field gradient and chemical shift tensors are determined. The effects of relaxation anisotropy and nutation field strength on the (11)B NMR line shapes are investigated. Infrared spectroscopy was also used to help identify peaks in the NMR spectra as being due to the anhydride form in some of the arylboronic acid samples. Seven new X-ray crystallographic structures are reported. Calculations of the (11)B NMR parameters are performed using cluster model and periodic gauge-including projector-augmented wave (GIPAW) density functional theory (DFT) approaches, and the results are compared with the experimental values. Carbon-13 solid-state NMR experiments and spectral simulations are applied to determine the chemical shifts of the ipso carbons of the samples. One bond indirect (13)C-(11)B spin-spin (J) coupling constants are also measured experimentally and compared with calculated values. The (11)B/(10)B isotope effect on the (13)C chemical shift of the ipso carbons of arylboronic acids and their catechol esters, as well as residual dipolar coupling, is discussed. Overall, this combined X-ray, NMR, IR, and computational study provides valuable new insights into the relationship between NMR parameters and the structure of boronic acids and esters. Copyright © 2012 John Wiley & Sons, Ltd.

Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil.

PubMed

Pöppler, Ann Christin; Corlett, Emily K; Pearce, Harriet; Seymour, Mark P; Reid, Matthew; Montgomery, Mark G; Brown, Steven P

2017-03-01

A single-crystal X-ray diffraction structure of a 1:1 cocrystal of two fungicides, namely dithianon (DI) and pyrimethanil (PM), is reported [systematic name: 5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile-4,6-dimethyl-N-phenylpyrimidin-2-amine (1/1), C 14 H 4 N 2 O 2 S 2 ·C 12 H 13 N 2 ]. Following an NMR crystallography approach, experimental solid-state magic angle spinning (MAS) NMR spectra are presented together with GIPAW (gauge-including projector augmented wave) calculations of NMR chemical shieldings. Specifically, experimental 1 H and 13 C chemical shifts are determined from two-dimensional 1 H- 13 C MAS NMR correlation spectra recorded with short and longer contact times so as to probe one-bond C-H connectivities and longer-range C...H proximities, whereas H...H proximities are identified in a 1 H double-quantum (DQ) MAS NMR spectrum. The performing of separate GIPAW calculations for the full periodic crystal structure and for isolated molecules allows the determination of the change in chemical shift upon going from an isolated molecule to the full crystal structure. For the 1 H NMR chemical shifts, changes of 3.6 and 2.0 ppm correspond to intermolecular N-H...O and C-H...O hydrogen bonding, while changes of -2.7 and -1.5 ppm are due to ring current effects associated with C-H...π interactions. Even though there is a close intermolecular S...O distance of 3.10 Å, it is of note that the molecule-to-crystal chemical shifts for the involved sulfur or oxygen nuclei are small.

Quantitative subsurface analysis using frequency modulated thermal wave imaging

NASA Astrophysics Data System (ADS)

Subhani, S. K.; Suresh, B.; Ghali, V. S.

2018-01-01

Quantitative depth analysis of the anomaly with an enhanced depth resolution is a challenging task towards the estimation of depth of the subsurface anomaly using thermography. Frequency modulated thermal wave imaging introduced earlier provides a complete depth scanning of the object by stimulating it with a suitable band of frequencies and further analyzing the subsequent thermal response using a suitable post processing approach to resolve subsurface details. But conventional Fourier transform based methods used for post processing unscramble the frequencies with a limited frequency resolution and contribute for a finite depth resolution. Spectral zooming provided by chirp z transform facilitates enhanced frequency resolution which can further improves the depth resolution to axially explore finest subsurface features. Quantitative depth analysis with this augmented depth resolution is proposed to provide a closest estimate to the actual depth of subsurface anomaly. This manuscript experimentally validates this enhanced depth resolution using non stationary thermal wave imaging and offers an ever first and unique solution for quantitative depth estimation in frequency modulated thermal wave imaging.

The algebraic theory of latent projectors in lambda matrices

NASA Technical Reports Server (NTRS)

Denman, E. D.; Leyva-Ramos, J.; Jeon, G. J.

1981-01-01

Multivariable systems such as a finite-element model of vibrating structures, control systems, and large-scale systems are often formulated in terms of differential equations which give rise to lambda matrices. The present investigation is concerned with the formulation of the algebraic theory of lambda matrices and the relationship of latent roots, latent vectors, and latent projectors to the eigenvalues, eigenvectors, and eigenprojectors of the companion form. The chain rule for latent projectors and eigenprojectors for the repeated latent root or eigenvalues is given.

40. View of dual projector system located in MWOC facility ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

40. View of dual projector system located in MWOC facility in transmitter building no. 102 by Bessler Company. System used to project images in MWOC on backlit screen system with fiber optic electro/mechanical system linked to computer output to indicate information on screen linked with display from projector system. - Clear Air Force Station, Ballistic Missile Early Warning System Site II, One mile west of mile marker 293.5 on Parks Highway, 5 miles southwest of Anderson, Anderson, Denali Borough, AK

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

Nakatsuji, Hiroshi, E-mail: h.nakatsuji@qcri.or.jp; Nakashima, Hiroyuki

The Schrödinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an additional breakthrough is necessary concerning the antisymmetry principle. Usually, in molecular calculations, we first construct the wave function to satisfy the antisymmetry rule, “electronic wave functionsmore » must be prescribed to be antisymmetric for all exchanges of electrons, otherwise bosonic interference may disturb the basis of the science.” Starting from determinantal wave functions is typical. Here, we give an antisymmetrization theory, called inter-exchange (iExg) theory, by dividing molecular antisymmetrizations to those within atoms and between atoms. For the electrons belonging to distant atoms in a molecule, only partial antisymmetrizations or even no antisymmetrizations are necessary, depending on the distance between the atoms. So, the above antisymmetry rule is not necessarily followed strictly to get the results of a desired accuracy. For this and other reasons, the necessary parts of the antisymmetrization operations become very small as molecules become larger, leading finally to the operation counts of lower orders of N, the number of electrons. This theory creates a natural antisymmetrization method that is useful for large molecules.« less

Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory.

PubMed

Nakatsuji, Hiroshi; Nakashima, Hiroyuki

2015-05-21

The Schrödinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an additional breakthrough is necessary concerning the antisymmetry principle. Usually, in molecular calculations, we first construct the wave function to satisfy the antisymmetry rule, "electronic wave functions must be prescribed to be antisymmetric for all exchanges of electrons, otherwise bosonic interference may disturb the basis of the science." Starting from determinantal wave functions is typical. Here, we give an antisymmetrization theory, called inter-exchange (iExg) theory, by dividing molecular antisymmetrizations to those within atoms and between atoms. For the electrons belonging to distant atoms in a molecule, only partial antisymmetrizations or even no antisymmetrizations are necessary, depending on the distance between the atoms. So, the above antisymmetry rule is not necessarily followed strictly to get the results of a desired accuracy. For this and other reasons, the necessary parts of the antisymmetrization operations become very small as molecules become larger, leading finally to the operation counts of lower orders of N, the number of electrons. This theory creates a natural antisymmetrization method that is useful for large molecules.

Wave Augmented Diffuser for Centrifugal Compressor

NASA Technical Reports Server (NTRS)

Skoch, Gary J. (Inventor); Paxson, Daniel E. (Inventor)

2001-01-01

A wave augmented diffuser for a centrifugal compressor surrounds the outlet of an impeller that rotates on a drive shaft having an axis of rotation. The impeller brings flow in in an axial direction and imparts kinetic energy to the flow discharging it in radial and tangential directions. The flow is discharged into a plurality of circumferentially disposed wave chambers. The wave chambers are periodically opened and closed by a rotary valve such that the flow through the diffuser is unsteady. The valve includes a plurality of valve openings that are periodically brought into and out of fluid communication with the wave chambers. When the wave chambers are closed, a reflected compression wave moves upstream towards the diffuser bringing the flow into the wave chamber to rest. This action recovers the kinetic energy from the flow and limits any boundary layer growth. The flow is then discharged in an axial direction through an opening in the valve plate when the valve plate is rotated to an open position. The diffuser thus efficiently raises the static pressure of the fluid and discharges an axially directed flow at a radius that is predominantly below the maximum radius of the diffuser.

Overhead Projector Demonstrations.

ERIC Educational Resources Information Center

Kolb, Doris, Ed.

1989-01-01

Included are demonstrations using the overhead projector to show change in optical rotation with wavelength and aromatic pi cloud availability, and formation of colored charge-transfer complexes. Instructional techniques unique to these topics are discussed. (CW)

First Principles Investigation of Fluorine Based Strontium Series of Perovskites

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2016-11-01

Density functional theory is used to explore structural, elastic, and mechanical properties of SrLiF3, SrNaF3, SrKF3 and SrRbF3 fluoroperovskite compounds by means of an ab-initio Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method. Several lattice parameters are employed to obtain accurate equilibrium volume (Vo). The resultant quantities include ground state energy, elastic constants, shear modulus, bulk modulus, young's modulus, cauchy's pressure, poisson's ratio, shear constant, ratio of elastic anisotropy factor, kleinman's parameter, melting temperature, and lame's coefficient. The calculated structural parameters via DFT as well as analytical methods are found to be consistent with experimental findings. Chemical bonding is used to investigate corresponding chemical trends which authenticate combination of covalent-ionic behavior. Furthermore electron density plots as well as elastic and mechanical properties are reported for the first time which reveals that fluorine based strontium series of perovskites are mechanically stable and posses weak resistance towards shear deformation as compared to resistance towards unidirectional compression while brittleness and ionic behavior is dominated in them which decreases from SrLiF3 to SrRbF3. Calculated cauchy's pressure, poisson's ratio and B/G ratio also proves ionic nature in these compounds. The present methodology represents an effective and influential approach to calculate the whole set of elastic and mechanical parameters which would support to understand various physical phenomena and empower device engineers for implementing these materials in numerous applications.

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

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

Khabibullin, A.R.; Woods, L.M.; Karolak, A.

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 setmore » 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-radiopharmaceuticals and will enhance our understanding of processes occurring at subatomic levels.« less

First-principles modeling of localized d states with the GW@LDA+U approach

NASA Astrophysics Data System (ADS)

Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick; Scheffler, Matthias

2010-07-01

First-principles modeling of systems with localized d states is currently a great challenge in condensed-matter physics. Density-functional theory in the standard local-density approximation (LDA) proves to be problematic. This can be partly overcome by including local Hubbard U corrections (LDA+U) but itinerant states are still treated on the LDA level. Many-body perturbation theory in the GW approach offers both a quasiparticle perspective (appropriate for itinerant states) and an exact treatment of exchange (appropriate for localized states), and is therefore promising for these systems. LDA+U has previously been viewed as an approximate GW scheme. We present here a derivation that is simpler and more general, starting from the static Coulomb-hole and screened exchange approximation to the GW self-energy. Following our previous work for f -electron systems [H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 102, 126403 (2009)10.1103/PhysRevLett.102.126403] we conduct a systematic investigation of the GW method based on LDA+U(GW@LDA+U) , as implemented in our recently developed all-electron GW code FHI-gap (Green’s function with augmented plane waves) for a series of prototypical d -electron systems: (1) ScN with empty d states, (2) ZnS with semicore d states, and (3) late transition-metal oxides (MnO, FeO, CoO, and NiO) with partially occupied d states. We show that for ZnS and ScN, the GW band gaps only weakly depend on U but for the other transition-metal oxides the dependence on U is as strong as in LDA+U . These different trends can be understood in terms of changes in the hybridization and screening. Our work demonstrates that GW@LDA+U with “physical” values of U provides a balanced and accurate description of both localized and itinerant states.

Probing silicon and aluminium chemical environments in silicate and aluminosilicate glasses by solid state NMR spectroscopy and accurate first-principles calculations

NASA Astrophysics Data System (ADS)

Gambuzzi, Elisa; Pedone, Alfonso; Menziani, Maria Cristina; Angeli, Frédéric; Caurant, Daniel; Charpentier, Thibault

2014-01-01

Silicon and aluminium chemical environments in silicate and aluminosilicate glasses with compositions 60SiO2·20Na2O·20CaO (CSN), 60SiO2·20Al2O3·20CaO (CAS), 78SiO2·11Al2O3·11Na2O (NAS) and 60SiO2·10Al2O3·10Na2O·20CaO (CASN) have been investigated by 27Al and 29Si solid state magic angle spinning (MAS) and multiple quantum MAS (MQMAS) nuclear magnetic resonance (NMR) experiments. To interpret the NMR data, first-principles calculations using density functional theory were performed on structural models of these glasses. These models were generated by Shell-model molecular dynamics (MD) simulations. The theoretical NMR parameters and spectra were computed using the gauge including projected augmented wave (GIPAW) method and spin-effective Hamiltonians, respectively. This synergetic computational-experimental approach offers a clear structural characterization of these glasses, particularly in terms of network polymerization, chemical disorder (i.e. Si and Al distribution in second coordination sphere) and modifier cation distributions. The relationships between the local structural environments and the 29Si and 27Al NMR parameters are highlighted, and show that: (i) the isotropic chemical shift of both 29Si and 27Al increases of about +5 ppm for each Al added in the second sphere and (ii) both the 27Al and 29Si isotropic chemical shifts linearly decrease with the reduction of the average Si/Al-O-T bond angle. Conversely, 27Al and 29Si NMR parameters are much less sensitive to the connectivity with triple bridging oxygen atoms, precluding their indirect detection from 27Al and 29Si NMR.

Transition operators in electromagnetic-wave diffraction theory. II - Applications to optics

NASA Technical Reports Server (NTRS)

Hahne, G. E.

1993-01-01

The theory developed by Hahne (1992) for the diffraction of time-harmonic electromagnetic waves from fixed obstacles is briefly summarized and extended. Applications of the theory are considered which comprise, first, a spherical harmonic expansion of the so-called radiation impedance operator in the theory, for a spherical surface, and second, a reconsideration of familiar short-wavelength approximation from the new standpoint, including a derivation of the so-called physical optics method on the basis of quasi-planar approximation to the radiation impedance operator, augmented by the method of stationary phase. The latter includes a rederivation of the geometrical optics approximation for the complete Green's function for the electromagnetic field in the presence of a smooth- and a convex-surfaced perfectly electrically conductive obstacle.

Projectors get personal

NASA Astrophysics Data System (ADS)

Graham-Rowe, Duncan

2007-12-01

As the size of handheld gadgets decreases, their displays become harder to view. The solution could lie with integrated projectors that can project crisp, large images from mobile devices onto any chosen surface. Duncan Graham-Rowe reports.

A scalable multi-DLP pico-projector system for virtual reality

NASA Astrophysics Data System (ADS)

Teubl, F.; Kurashima, C.; Cabral, M.; Fels, S.; Lopes, R.; Zuffo, M.

2014-03-01

Virtual Reality (VR) environments can offer immersion, interaction and realistic images to users. A VR system is usually expensive and requires special equipment in a complex setup. One approach is to use Commodity-Off-The-Shelf (COTS) desktop multi-projectors manually or camera based calibrated to reduce the cost of VR systems without significant decrease of the visual experience. Additionally, for non-planar screen shapes, special optics such as lenses and mirrors are required thus increasing costs. We propose a low-cost, scalable, flexible and mobile solution that allows building complex VR systems that projects images onto a variety of arbitrary surfaces such as planar, cylindrical and spherical surfaces. This approach combines three key aspects: 1) clusters of DLP-picoprojectors to provide homogeneous and continuous pixel density upon arbitrary surfaces without additional optics; 2) LED lighting technology for energy efficiency and light control; 3) smaller physical footprint for flexibility purposes. Therefore, the proposed system is scalable in terms of pixel density, energy and physical space. To achieve these goals, we developed a multi-projector software library called FastFusion that calibrates all projectors in a uniform image that is presented to viewers. FastFusion uses a camera to automatically calibrate geometric and photometric correction of projected images from ad-hoc positioned projectors, the only requirement is some few pixels overlapping amongst them. We present results with eight Pico-projectors, with 7 lumens (LED) and DLP 0.17 HVGA Chipset.

Accurate atomistic first-principles calculations of electronic stopping

DOE PAGES

Schleife, André; Kanai, Yosuke; Correa, Alfredo A.

2015-01-20

In this paper, we show that atomistic first-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative systems of H and He projectiles in crystalline aluminum. This approach to simulate nonadiabatic electron-ion interaction provides an accurate framework that allows for quantitative comparison with experiment without introducing ad hoc parameters such as effective charges, or assumptions about the dielectric function. Finally, our work clearlymore » shows that this atomistic first-principles description of electronic stopping is able to disentangle contributions due to tightly bound semicore electrons and geometric aspects of the stopping geometry (channeling versus off-channeling) in a wide range of projectile velocities.« less

Vibrational dynamics of rutile-type GeO2 from micro-Raman spectroscopy experiments and first-principles calculations

NASA Astrophysics Data System (ADS)

Sanson, A.; Pokrovski, G. S.; Giarola, M.; Mariotto, G.

2015-01-01

The vibrational dynamics of germanium dioxide in the rutile structure has been investigated by using polarized micro-Raman scattering spectroscopy coupled with first-principles calculations. Raman spectra were carried out in backscattering geometry at room temperature from micro-crystalline samples either unoriented or oriented by means of a micromanipulator, which enabled successful detection and identification of all the Raman active modes expected on the basis of the group theory. In particular, the Eg mode, incorrectly assigned or not detected in the literature, has been definitively observed by us and unambiguously identified at 525 \\text{cm}-1 under excitation by certain laser lines, thus revealing an unusual resonance phenomenon. First-principles calculations within the framework of the density functional theory allow quantifying both wave number and intensity of the Raman vibrational spectra. The excellent agreement between calculated and experimental data corroborates the reliability of our findings.

Unifying decoherence and the Heisenberg Principle

NASA Astrophysics Data System (ADS)

Janssens, Bas

2017-08-01

We exhibit three inequalities involving quantum measurement, all of which are sharp and state independent. The first inequality bounds the performance of joint measurement. The second quantifies the trade-off between the measurement quality and the disturbance caused on the measured system. Finally, the third inequality provides a sharp lower bound on the amount of decoherence in terms of the measurement quality. This gives a unified description of both the Heisenberg uncertainty principle and the collapse of the wave function.

Shifting Sands and Turning Tides: Using 3D Visualization Technology to Shape the Environment for Undergraduate Students

NASA Astrophysics Data System (ADS)

Jenkins, H. S.; Gant, R.; Hopkins, D.

2014-12-01

Teaching natural science in a technologically advancing world requires that our methods reach beyond the traditional computer interface. Innovative 3D visualization techniques and real-time augmented user interfaces enable students to create realistic environments to understand the world around them. Here, we present a series of laboratory activities that utilize an Augmented Reality Sandbox to teach basic concepts of hydrology, geology, and geography to undergraduates at Harvard University and the University of Redlands. The Augmented Reality (AR) Sandbox utilizes a real sandbox that is overlain by a digital projection of topography and a color elevation map. A Microsoft Kinect 3D camera feeds altimetry data into a software program that maps this information onto the sand surface using a digital projector. Students can then manipulate the sand and observe as the Sandbox augments their manipulations with projections of contour lines, an elevation color map, and a simulation of water. The idea for the AR Sandbox was conceived at MIT by the Tangible Media Group in 2002 and the simulation software used here was written and developed by Dr. Oliver Kreylos of the University of California - Davis as part of the NSF funded LakeViz3D project. Between 2013 and 2014, we installed AR Sandboxes at Harvard and the University of Redlands, respectively, and developed laboratory exercises to teach flooding hazard, erosion and watershed development in undergraduate earth and environmental science courses. In 2013, we introduced a series of AR Sandbox laboratories in Introductory Geology, Hydrology, and Natural Disasters courses. We found laboratories that utilized the AR Sandbox at both universities allowed students to become quickly immersed in the learning process, enabling a more intuitive understanding of the processes that govern the natural world. The physical interface of the AR Sandbox reduces barriers to learning, can be used to rapidly illustrate basic concepts of geology, geography and hydrology, and enabled our undergraduate students to understand topography intuitively. We therefore find the AR Sandbox to be a novel teaching tool and an effective demonstration of the capabilities of 3D visualization and real-time augmented user interfaces that enable students to better understand environmental processes.

General method of solving the Schroedinger equation of atoms and molecules

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

Nakatsuji, Hiroshi

2005-12-15

We propose a general method of solving the Schroedinger equation of atoms and molecules. We first construct the wave function having the exact structure, using the ICI (iterative configuration or complement interaction) method and then optimize the variables involved by the variational principle. Based on the scaled Schroedinger equation and related principles, we can avoid the singularity problem of atoms and molecules and formulate a general method of calculating the exact wave functions in an analytical expansion form. We choose initial function {psi}{sub 0} and scaling g function, and then the ICI method automatically generates the wave function that hasmore » the exact structure by using the Hamiltonian of the system. The Hamiltonian contains all the information of the system. The free ICI method provides a flexible and variationally favorable procedure of constructing the exact wave function. We explain the computational procedure of the analytical ICI method routinely performed in our laboratory. Simple examples are given using hydrogen atom for the nuclear singularity case, the Hooke's atom for the electron singularity case, and the helium atom for both cases.« less

Simulation study of localization of electromagnetic waves in two-dimensional random dipolar systems.

PubMed

Wang, Ken Kang-Hsin; Ye, Zhen

2003-12-01

We study the propagation and scattering of electromagnetic waves by random arrays of dipolar cylinders in a uniform medium. A set of self-consistent equations, incorporating all orders of multiple scattering of the electromagnetic waves, is derived from first principles and then solved numerically for electromagnetic fields. For certain ranges of frequencies, spatially localized electromagnetic waves appear in such a simple but realistic disordered system. Dependence of localization on the frequency, radiation damping, and filling factor is shown. The spatial behavior of the total, coherent, and diffusive waves is explored in detail, and found to comply with a physical intuitive picture. A phase diagram characterizing localization is presented, in agreement with previous investigations on other systems.

Augmentative and Alternative Communication and Language: Evidence-Based Practice and Language Activity Monitoring

ERIC Educational Resources Information Center

Hill, Katya

2004-01-01

The goal of augmentative and alternative communication (AAC) is the most effective communication possible. Speech-language pathologists are obligated to collect data, measure communication, and apply the principles of evidence-based practice (EBP). This article presents a model for EBP that represents how collecting and evaluating performance data…

A portable foot-parameter-extracting system

NASA Astrophysics Data System (ADS)

Zhang, MingKai; Liang, Jin; Li, Wenpan; Liu, Shifan

2016-03-01

In order to solve the problem of automatic foot measurement in garment customization, a new automatic footparameter- extracting system based on stereo vision, photogrammetry and heterodyne multiple frequency phase shift technology is proposed and implemented. The key technologies applied in the system are studied, including calibration of projector, alignment of point clouds, and foot measurement. Firstly, a new projector calibration algorithm based on plane model has been put forward to get the initial calibration parameters and a feature point detection scheme of calibration board image is developed. Then, an almost perfect match of two clouds is achieved by performing a first alignment using the Sampled Consensus - Initial Alignment algorithm (SAC-IA) and refining the alignment using the Iterative Closest Point algorithm (ICP). Finally, the approaches used for foot-parameterextracting and the system scheme are presented in detail. Experimental results show that the RMS error of the calibration result is 0.03 pixel and the foot parameter extracting experiment shows the feasibility of the extracting algorithm. Compared with the traditional measurement method, the system can be more portable, accurate and robust.

Arterial stiffness is associated to cardiorespiratory fitness and body mass index in young Swedish adults: The Lifestyle, Biomarkers, and Atherosclerosis study.

PubMed

Fernberg, Ulrika; Fernström, Maria; Hurtig-Wennlöf, Anita

2017-11-01

Background Early changes in the large muscular arteries are already associated with risk factors as hypertension and obesity in adolescence and young adulthood. The present study examines the association between arterial stiffness measurements, pulse wave velocity and augmentation index and lifestyle-related factors, body composition and cardiorespiratory fitness, in young, healthy, Swedish adults. Design This study used a population-based cross-sectional sample. Methods The 834 participants in the study were self-reported healthy, non-smoking, age 18-25 years. Augmentation index and pulse wave velocity were measured with applanation tonometry. Cardiorespiratory fitness was measured by ergometer bike test to estimate maximal oxygen uptake. Body mass index (kg/m 2 ) was calculated and categorised according to classification by the World Health Organisation. Results Young Swedish adults with obesity and low cardiorespiratory fitness have significantly higher pulse wave velocity and augmentation index than non-obese young adults with medium or high cardiorespiratory fitness. The observed U-shaped association between pulse wave velocity and body mass index categories in women indicates that it might be more beneficial to be normal weight than underweight when assessing the arterial stiffness with pulse wave velocity. The highest mean pulse wave velocity was found in overweight/obese individuals with low cardiorespiratory fitness. The lowest mean pulse wave velocity was found in normal weight individuals with high cardiorespiratory fitness. Cardiorespiratory fitness had a stronger effect than body mass index on arterial stiffness in multiple regression analyses. Conclusions The inverse association between cardiorespiratory fitness and arterial stiffness is observed already in young adults. The study result highlights the importance of high cardiorespiratory fitness, but also that underweight individuals may be a possible risk group that needs to be further studied.

Speckle reduction methods in laser-based picture projectors

NASA Astrophysics Data System (ADS)

Akram, M. Nadeem; Chen, Xuyuan

2016-02-01

Laser sources have been promised for many years to be better light sources as compared to traditional lamps or light-emitting diodes (LEDs) for projectors, which enable projectors having wide colour gamut for vivid image, super brightness and high contrast for the best picture quality, long lifetime for maintain free operation, mercury free, and low power consumption for green environment. A major technology obstacle in using lasers for projection has been the speckle noise caused by to the coherent nature of the lasers. For speckle reduction, current state of the art solutions apply moving parts with large physical space demand. Solutions beyond the state of the art need to be developed such as integrated optical components, hybrid MOEMS devices, and active phase modulators for compact speckle reduction. In this article, major methods reported in the literature for the speckle reduction in laser projectors are presented and explained. With the advancement in semiconductor lasers with largely reduced cost for the red, green and the blue primary colours, and the developed methods for their speckle reduction, it is hoped that the lasers will be widely utilized in different projector applications in the near future.

Market trends in the projection display industry

NASA Astrophysics Data System (ADS)

Dash, Sweta

2000-04-01

The projection display industry represents a multibillion- dollar market that includes four distinct technologies. High-volume consumer products and high-value business products drive the market, with different technologies being used in different application markets. The consumer market is dominated by rear CRT technology, especially in the projection television segment. But rear LCD (liquid crystal display) and rear reflective (DLP, or Digital Light ProcessingTM) televisions are slowly emerging as future competitors to rear CRT projectors. Front CRT projectors are still popular in the high-end home theater market. Front LCD technology and front DLP technology dominate the business market. Traditional light valve technology was the only solution for applications requiring high light outputs, but new three-chip DLP projectors meet the higher light output requirements at a lower price. In the last few years the strongest growth has been in the business market for multimedia presentation applications. This growth was due to the continued increase in display pixel formats, the continued reduction in projector weight, and the improved price/performance ratio. The projection display market will grow at a significant rate during the next five years, driven by the growth in ultraportable (< 10 pound) projectors and the shift in the consumer market to digital and HDTV products.

Grapheme-color synesthesia subtypes: Stable individual differences reflected in posterior alpha-band oscillations.

PubMed

Cohen, Michael X; Weidacker, Kathrin; Tankink, Judith; Scholte, H Steven; Rouw, Romke

2015-01-01

Grapheme-color synesthesia is a condition in which seeing letters and numbers produces sensations of colors (e.g., the letter R may elicit a sky-blue percept). Recent evidence implicates posterior parietal areas, in addition to lower-level sensory processing regions, in the neurobiological mechanisms involved in synesthesia. Furthermore, these mechanisms seem to differ for "projectors" (synesthetes who report seeing the color "out there in the real world") versus "associators" (synesthetes who report the color to be only an internal experience). Relatively little is known about possible electrophysiological characteristics of grapheme-color synesthesia. Here we used EEG to investigate functional oscillatory differences among associators, projectors, and non-synesthetes. Projectors had stronger stimulus-related alpha-band (~10 Hz) power over posterior parietal electrodes, compared to both associators and non-synesthetes. Posterior alpha activity was not statistically significantly different between associators from non-synesthetes. We also performed a test-retest assessment of the projector-associator score and found strong retest reliability, as evidenced by a correlation coefficient of .85. These findings demonstrate that the projector-associator distinction is highly reliable over time and is related to neural oscillations in the alpha band.

High-pressure elastic properties of major materials of Earth's mantle from first principles

NASA Astrophysics Data System (ADS)

Karki, Bijaya B.; Stixrude, Lars; Wentzcovitch, Renata M.

2001-11-01

The elasticity of materials is important for our understanding of processes ranging from brittle failure, to flexure, to the propagation of elastic waves. Seismologically revealed structure of the Earth's mantle, including the radial (one-dimensional) profile, lateral heterogeneity, and anisotropy are determined largely by the elasticity of the materials that make up this region. Despite its importance to geophysics, our knowledge of the elasticity of potentially relevant mineral phases at conditions typical of the Earth's mantle is still limited: Measuring the elastic constants at elevated pressure-temperature conditions in the laboratory remains a major challenge. Over the past several years, another approach has been developed based on first-principles quantum mechanical theory. First-principles calculations provide the ideal complement to the laboratory approach because they require no input from experiment; that is, there are no free parameters in the theory. Such calculations have true predictive power and can supply critical information including that which is difficult to measure experimentally. A review of high-pressure theoretical studies of major mantle phases shows a wide diversity of elastic behavior among important tetrahedrally and octahedrally coordinated Mg and Ca silicates and Mg, Ca, Al, and Si oxides. This is particularly apparent in the acoustic anisotropy, which is essential for understanding the relationship between seismically observed anisotropy and mantle flow. The acoustic anisotropy of the phases studied varies from zero to more than 50% and is found to depend on pressure strongly, and in some cases nonmonotonically. For example, the anisotropy in MgO decreases with pressure up to 15 GPa before increasing upon further compression, reaching 50% at a pressure of 130 GPa. Compression also has a strong effect on the elasticity through pressure-induced phase transitions in several systems. For example, the transition from stishovite to CaCl2 structure in silica is accompanied by a discontinuous change in the shear (S) wave velocity that is so large (60%) that it may be observable seismologically. Unifying patterns emerge as well: Eulerian finite strain theory is found to provide a good description of the pressure dependence of the elastic constants for most phases. This is in contrast to an evaluation of Birch's law, which shows that this systematic accounts only roughly for the effect of pressure, composition, and structure on the longitudinal (P) wave velocity. The growing body of theoretical work now allows a detailed comparison with seismological observations. The athermal elastic wave velocities of most important mantle phases are found to be higher than the seismic wave velocities of the mantle by amounts that are consistent with the anticipated effects of temperature and iron content on the P and S wave velocities of the phases studied. An examination of future directions focuses on strategies for extending first-principles studies to more challenging but geophysically relevant situations such as solid solutions, high-temperature conditions, and mineral composites.

Projector Center: Using an Overhead Projector to Initiate Discussion of Life and Non-Life.

ERIC Educational Resources Information Center

Barman, Charles R.

1982-01-01

Describes a demonstration and role-playing activity focusing on differences between living/dead, definitions of living/dead, and situations in which active euthanasia could be morally right. (Author/JN)

Overhead Projector Demonstrations: Tilted TOPS: Inclined Plane Projection.

ERIC Educational Resources Information Center

Alyea, Hubert N.

1989-01-01

The construction and uses of a device to facilitate the use of an overhead projector to show chemical reactions is presented. Materials and instructions for construction as well as reactor vessels are discussed. (CW)

Thin display optical projector

DOEpatents

Veligdan, James T.

1999-01-01

An optical system (20) projects light into a planar optical display (10). The display includes laminated optical waveguides (12) defining an inlet face (14) at one end and an outlet screen (16) at an opposite end. A first mirror (26) collimates light from a light source (18) along a first axis, and distributes the light along a second axis. A second mirror (28) collimates the light from the first mirror along the second axis to illuminate the inlet face and produce an image on the screen.

NCAP projection displays

NASA Astrophysics Data System (ADS)

Havens, John R.; Ishioka, J.; Jones, Philip J.; Lau, Aldrich; Tomita, Akira; Asano, A.; Konuma, Nobuhiro; Sato, Kazuhiko; Takemoto, Iwao

1997-05-01

Projectors based on polymer-eNCAPsulated liquid crystals can provide bright displays suitable for use in conference rooms with normal lighting. Contrast is generated by light scattering among the droplets, rather than by light absorption with crossed polarizers. We have demonstrated a full-color, compact projector showing 1200 ANSI lumens with 200 watts of lamp power - a light efficiency of 6 lumens/watt. This projector is based on low-voltage NCAP material, highly reflective CMOS die, and matched illumination and projection optics. We will review each of these areas and discuss the integrated system performance.

Active control of turbomachine discrete tones

NASA Technical Reports Server (NTRS)

Fleeter, Sanford

1994-01-01

This paper was directed at active control of discrete frequency noise generated by subsonic blade rows through cancellation of the blade row interaction generated propagating acoustic waves. First discrete frequency noise generated by a rotor and stator in a duct was analyzed to determine the propagating acoustic pressure waves. Then a mathematical model was developed to analyze and predict the active control of discrete frequency noise generated by subsonic blade rows through cancellation of the propagating acoustic waves, accomplished by utilizing oscillating airfoil surfaces to generate additional control propagating pressure waves. These control waves interact with the propagating acoustic waves, thereby, in principle, canceling the acoustic waves and thus, the far field discrete frequency tones. This model was then applied to a fan exit guide vane to investigate active airfoil surface techniques for control of the propagating acoustic waves, and thus the far field discrete frequency tones, generated by blade row interactions.

Active control of turbomachine discrete tones

NASA Astrophysics Data System (ADS)

Fleeter, Sanford

This paper was directed at active control of discrete frequency noise generated by subsonic blade rows through cancellation of the blade row interaction generated propagating acoustic waves. First discrete frequency noise generated by a rotor and stator in a duct was analyzed to determine the propagating acoustic pressure waves. Then a mathematical model was developed to analyze and predict the active control of discrete frequency noise generated by subsonic blade rows through cancellation of the propagating acoustic waves, accomplished by utilizing oscillating airfoil surfaces to generate additional control propagating pressure waves. These control waves interact with the propagating acoustic waves, thereby, in principle, canceling the acoustic waves and thus, the far field discrete frequency tones. This model was then applied to a fan exit guide vane to investigate active airfoil surface techniques for control of the propagating acoustic waves, and thus the far field discrete frequency tones, generated by blade row interactions.

Ultra-Flexibility and Unusual Electronic, Magnetic and Chemical Properties of Waved Graphenes and Nanoribbons

PubMed Central

Pan, Hui; Chen, Bin

2014-01-01

Two-dimensional materials have attracted increasing attention because of their particular properties and potential applications in next-generation nanodevices. In this work, we investigate the physical and chemical properties of waved graphenes/nanoribbons based on first-principles calculations. We show that waved graphenes are compressible up to a strain of 50% and ultra-flexible because of the vanishing in-plane stiffness. The conductivity of waved graphenes is reduced due to charge decoupling under high compression. Our analysis of pyramidalization angles predicts that the chemistry of waved graphenes can be easily controlled by modulating local curvatures. We further demonstrate that band gaps of armchair waved graphene nanoribbons decrease with the increase of compression if they are asymmetrical in geometry, while increase if symmetrical. For waved zigzag nanoribbons, their anti-ferromagnetic states are strongly enhanced by increasing compression. The versatile functions of waved graphenes enable their applications in multi-functional nanodevices and sensors. PMID:24569444

An adaptive sparse deconvolution method for distinguishing the overlapping echoes of ultrasonic guided waves for pipeline crack inspection

NASA Astrophysics Data System (ADS)

Chang, Yong; Zi, Yanyang; Zhao, Jiyuan; Yang, Zhe; He, Wangpeng; Sun, Hailiang

2017-03-01

In guided wave pipeline inspection, echoes reflected from closely spaced reflectors generally overlap, meaning useful information is lost. To solve the overlapping problem, sparse deconvolution methods have been developed in the past decade. However, conventional sparse deconvolution methods have limitations in handling guided wave signals, because the input signal is directly used as the prototype of the convolution matrix, without considering the waveform change caused by the dispersion properties of the guided wave. In this paper, an adaptive sparse deconvolution (ASD) method is proposed to overcome these limitations. First, the Gaussian echo model is employed to adaptively estimate the column prototype of the convolution matrix instead of directly using the input signal as the prototype. Then, the convolution matrix is constructed upon the estimated results. Third, the split augmented Lagrangian shrinkage (SALSA) algorithm is introduced to solve the deconvolution problem with high computational efficiency. To verify the effectiveness of the proposed method, guided wave signals obtained from pipeline inspection are investigated numerically and experimentally. Compared to conventional sparse deconvolution methods, e.g. the {{l}1} -norm deconvolution method, the proposed method shows better performance in handling the echo overlap problem in the guided wave signal.

Molecular phylogenetic trees - On the validity of the Goodman-Moore augmentation algorithm

NASA Technical Reports Server (NTRS)

Holmquist, R.

1979-01-01

A response is made to the reply of Nei and Tateno (1979) to the letter of Holmquist (1978) supporting the validity of the augmentation algorithm of Moore (1977) in reconstructions of nucleotide substitutions by means of the maximum parsimony principle. It is argued that the overestimation of the augmented numbers of nucleotide substitutions (augmented distances) found by Tateno and Nei (1978) is due to an unrepresentative data sample and that it is only necessary that evolution be stochastically uniform in different regions of the phylogenetic network for the augmentation method to be useful. The importance of the average value of the true distance over all links is explained, and the relative variances of the true and augmented distances are calculated to be almost identical. The effects of topological changes in the phylogenetic tree on the augmented distance and the question of the correctness of ancestral sequences inferred by the method of parsimony are also clarified.

A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations.

PubMed

Marín-Luna, Marta; Alkorta, Ibon; Elguero, José

2018-03-01

This paper compares the absolute shieldings obtained by gauge-including-projected-augmented-wave (GIPAW) to those obtained by gauge-invariant atomic orbital/Becke, 3-parameter, Lee-Yang-Parr (GIAO/B3LYP)/6-311++G(d,p)-polarizable continuum model (PCM, dimethyl sulfoxide) for nine benzazoles (benzimidazoles, indazoles, and benzotriazoles) recorded in the solid-state. Three nuclei were explored, 13 C, 15 N, and 19 F, and the gauge-including-projected-augmented-wave approach only proved better for 15 N MAS NMR. Copyright © 2017 John Wiley & Sons, Ltd.

A reduction for spiking integrate-and-fire network dynamics ranging from homogeneity to synchrony.

PubMed

Zhang, J W; Rangan, A V

2015-04-01

In this paper we provide a general methodology for systematically reducing the dynamics of a class of integrate-and-fire networks down to an augmented 4-dimensional system of ordinary-differential-equations. The class of integrate-and-fire networks we focus on are homogeneously-structured, strongly coupled, and fluctuation-driven. Our reduction succeeds where most current firing-rate and population-dynamics models fail because we account for the emergence of 'multiple-firing-events' involving the semi-synchronous firing of many neurons. These multiple-firing-events are largely responsible for the fluctuations generated by the network and, as a result, our reduction faithfully describes many dynamic regimes ranging from homogeneous to synchronous. Our reduction is based on first principles, and provides an analyzable link between the integrate-and-fire network parameters and the relatively low-dimensional dynamics underlying the 4-dimensional augmented ODE.

Improving Motor Corticothalamic Communication After Stroke Using Real-Time fMRI Connectivity-Based Neurofeedback.

PubMed

Liew, Sook-Lei; Rana, Mohit; Cornelsen, Sonja; Fortunato de Barros Filho, Marcos; Birbaumer, Niels; Sitaram, Ranganatha; Cohen, Leonardo G; Soekadar, Surjo R

2016-08-01

Two thirds of stroke survivors experience motor impairment resulting in long-term disability. The anatomical substrate is often the disruption of cortico-subcortical pathways. It has been proposed that reestablishment of cortico-subcortical communication relates to functional recovery. In this study, we applied a novel training protocol to augment ipsilesional cortico-subcortical connectivity after stroke. Chronic stroke patients with severe motor impairment were provided online feedback of blood-oxygenation level dependent signal connectivity between cortical and subcortical regions critical for motor function using real-time functional magnetic resonance imaging neurofeedback. In this proof of principle study, 3 out of 4 patients learned to voluntarily modulate cortico-subcortical connectivity as intended. Our results document for the first time the feasibility and safety for patients with chronic stroke and severe motor impairment to self-regulate and augment ipsilesional cortico-subcortical connectivity through neurofeedback using real-time functional magnetic resonance imaging. © The Author(s) 2015.

The role of stress waves in thoracic visceral injury from blast loading: modification of stress transmission by foams and high-density materials.

PubMed

Cooper, G J; Townend, D J; Cater, S R; Pearce, B P

1991-01-01

Materials have been applied to the thoracic wall of anaesthetised experimental animals exposed to blast overpressure to investigate the coupling of direct stress waves into the thorax and the relative contribution of compressive stress waves and gross thoracic compression to lung injury. The ultimate purpose of the work is to develop effective personal protection from the primary effects of blast overpressure--efficient protection can only be achieved if the injury mechanism is identified and characterized. Foam materials acted as acoustic couplers and resulted in a significant augmentation of the visceral injury; decoupling and elimination of injury were achieved by application of a high acoustic impedance layer on top of the foam. In vitro experiments studying stress wave transmission from air through various layers into an anechoic water chamber showed a significant increase in power transmitted by the foams, principally at high frequencies. Material such as copper or resin bonded Kevlar incorporated as a facing upon the foam achieved substantial decoupling at high frequencies--low frequency transmission was largely unaffected. An acoustic transmission model replicated the coupling of the blast waves into the anechoic water chamber. The studies suggest that direct transmission of stress waves plays a dominant role in lung parenchymal injury from blast loading and that gross thoracic compression is not the primary injury mechanism. Acoustic decoupling principles may therefore be employed to reduce the direct stress coupled into the body and thus reduce the severity of lung injury--the most simple decoupler is a high acoustic impedance material as a facing upon a foam, but decoupling layers may be optimized using acoustic transmission models. Conventional impacts producing high body wall velocities will also lead to stress wave generation and transmission--stress wave effects may dominate the visceral response to the impact with direct compression and shear contributing little to the aetiology of the injury.

Overhead Projector Demonstrations: A Classroom Demonstration of Aliphatic Substitution.

ERIC Educational Resources Information Center

Perina, Ivo; Mihanovic, Branka

1989-01-01

Presents a halogen substitution of an alkane using a compartmentalized Petri dish or Conway dish on an overhead projector. Provides methodology and several modifications for different reactions. Uses hexane, methyl orange, bromine, and silver nitrate. (MVL)

Modular design of the LED vehicle projector headlamp system.

PubMed

Hsieh, Chi-Chang; Li, Yan-Huei; Hung, Chih-Ching

2013-07-20

A well designed headlamp for a vehicle lighting system is very important as it provides drivers with safe and comfortable driving conditions at night or in dark places. With the advances of the semiconductor technology, the LED has become the fourth generation lighting source in the auto industry. In this study, we will propose a LED vehicle projector headlamp system. This headlamp system contains several LED headlamp modules, and every module of it includes four components: focused LEDs, asymmetric metal-based plates, freeform surfaces, and condenser lenses. By optimizing the number of LED headlamp modules, the proposed LED vehicle projector headlamp system has only five LED headlamp modules. It not only provides the low-beam cutoff without a shield, but also meets the requirements of the ECE R112 regulation. Finally, a prototype of the LED vehicle projector headlamp system was assembled and fabricated to create the correct light pattern.

The causal perturbation expansion revisited: Rescaling the interacting Dirac sea

NASA Astrophysics Data System (ADS)

Finster, Felix; Grotz, Andreas

2010-07-01

The causal perturbation expansion defines the Dirac sea in the presence of a time-dependent external field. It yields an operator whose image generalizes the vacuum solutions of negative energy and thus gives a canonical splitting of the solution space into two subspaces. After giving a self-contained introduction to the ideas and techniques, we show that this operator is, in general, not idempotent. We modify the standard construction by a rescaling procedure giving a projector on the generalized negative-energy subspace. The resulting rescaled causal perturbation expansion uniquely defines the fermionic projector in terms of a series of distributional solutions of the Dirac equation. The technical core of the paper is to work out the combinatorics of the expansion in detail. It is also shown that the fermionic projector with interaction can be obtained from the free projector by a unitary transformation. We finally analyze the consequences of the rescaling procedure on the light-cone expansion.

A gait retraining system using augmented-reality to modify footprint parameters: Effects on lower-limb sagittal-plane kinematics.

PubMed

Bennour, Sami; Ulrich, Baptiste; Legrand, Thomas; Jolles, Brigitte M; Favre, Julien

2018-01-03

Improving lower-limb flexion/extension angles during walking is important for the treatment of numerous pathologies. Currently, these gait retraining procedures are mostly qualitative, often based on visual assessment and oral instructions. This study aimed to propose an alternative method combining motion capture and display of target footprints on the floor. The second objectives were to determine the error in footprint modifications and the effects of footprint modifications on lower-limb flexion/extension angles. An augmented-reality system made of an optoelectronic motion capture device and video projectors displaying target footprints on the floor was designed. 10 young healthy subjects performed a series of 27 trials, consisting of increased and decreased amplitudes in stride length, step width and foot progression angle. 11 standard features were used to describe and compare lower-limb flexion/extension angles among footprint modifications. Subjects became accustomed to walk on target footprints in less than 10 min, with mean (± SD) precision of 0.020 ± 0.002 m in stride length, 0.022 ± 0.006 m in step width, and 2.7 ± 0.6° in progression angle. Modifying stride length had significant effects on 3/3 hip, 2/4 knee and 4/4 ankle features. Similarly, step width and progression angle modifications affected 2/3 and 1/3 hip, 2/4 and 1/4 knee as well as 3/4 and 2/4 ankle features, respectively. In conclusion, this study introduced an augmented-reality method allowing healthy subjects to modify their footprint parameters rapidly and precisely. Walking with modified footprints changed lower-limb sagittal-plane kinematics. Further research is needed to design rehabilitation protocols for specific pathologies. Copyright © 2017 Elsevier Ltd. All rights reserved.

Chromatic control in coextruded layered polymer microlenses

NASA Astrophysics Data System (ADS)

Crescimanno, Michael; Oder, Tom N.; Andrews, James H.; Zhou, Chuanhong; Petrus, Joshua B.; Merlo, Cory; Bagheri, Cameron; Hetzel, Connor; Tancabel, James; Singer, Kenneth D.; Baer, Eric

2014-12-01

We describe the formation, characterization and theoretical understanding of microlenses comprised of alternating polystyrene and polymethylmethacrylate layers produced by multilayer coextrusion. These lenses are fabricated by photolithography, using a grayscale mask followed by plasma etching, so that the refractive index alternation of the bilayer stack appears across the radius of the microlens. The alternating quarter-wave thick layers form a one-dimensional photonic crystal whose dispersion augments the material dispersion, allowing one to sculpt the chromatic dispersion of the lens by adjusting the layered structure. Using Huygen's principle, we model our experimental measurements of the focal length of these lenses across the reflection band of the multilayer polymer film from which the microlens is fashioned. For a 56 micron diameter multilayered lens of focal length 300 microns, we measured a nearly 25 percent variation in the focal length across a shallow, 50 nm-wide reflection band.

State-of-the-Art for Assessing Earthquake Hazards in the United States. Report 17. Interpretation of Strong Ground Motion Records.

DTIC Science & Technology

1981-10-01

earthquake. The analysis works from first "hysical principles and, so rar as possible, uses elementary ray theory and kinematic arguments. Nevertheless...elements of the more sophisticated theory of earthquake mechanisms and seismic wave propagation in the near field were taken into account in the...Broad Principles of Interpretation 163 4.2 Robust Estimation of Parameters 171 4.3 Some Remarks on High-Acceleration Values 180 4.4 The Focussing

CityGuideTour Toruń - tourist application using augmented reality

NASA Astrophysics Data System (ADS)

Węgrzyn, Magdalena; Mościcka, Albina

2017-12-01

The aim of the article is to show the possibilities of augmented reality in the fi eld of geodesy and cartography. It discusses the concept of augmented reality, its origins and development, as well as areas of the existing applications. The practical functioning of augmented reality in the area of geodesy and cartography is presented on the example of an application developed for the tourist city of Toruń, created with the use of CityGuideTour software. The principles of developing an application and the way it operates are also discussed. As a result, a fully operational bilingual application is available free of charge on the Web.

Augmented Reality-Based Simulators as Discovery Learning Tools: An Empirical Study

ERIC Educational Resources Information Center

Ibáñez, María-Blanca; Di-Serio, Ángela; Villarán-Molina, Diego; Delgado-Kloos, Carlos

2015-01-01

This paper reports empirical evidence on having students use AR-SaBEr, a simulation tool based on augmented reality (AR), to discover the basic principles of electricity through a series of experiments. AR-SaBEr was enhanced with knowledge-based support and inquiry-based scaffolding mechanisms, which proved useful for discovery learning in…

Learning Physics through Play in an Augmented Reality Environment

ERIC Educational Resources Information Center

Enyedy, Noel; Danish, Joshua A.; Delacruz, Girlie; Kumar, Melissa

2012-01-01

The Learning Physics through Play Project (LPP) engaged 6-8-year old students (n = 43) in a series of scientific investigations of Newtonian force and motion including a series of augmented reality activities. We outline the two design principles behind the LPP curriculum: 1) the use of socio-dramatic, embodied play in the form of participatory…

Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials.

PubMed

Tsyshevsky, Roman V; Sharia, Onise; Kuklja, Maija M

2016-02-19

This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.